diff --git a/CHANGELOG.md b/CHANGELOG.md index 016c5d972..047836604 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,18 +3,16 @@ # 0.10.3 (Unreleased) ## New * Template to create B3LYP computations (#269) +* Add support for derivative couplings for system with more than one spin state (#275) ## Fixed * Fix distribution error (#272) - - -# 0.10.2 -## Fixed +* Fix molecular orbital error [in qmflows](https://github.com/SCM-NV/qmflows/pull/213) (#270) * multivalue settings issue (#260) * CP2K executable (#264) # 0.10.1 -## Added +## New * Keywords to print eigenvalues and eigenvectors (#248) ## Fixed diff --git a/nanoqm/integrals/nonAdiabaticCoupling.py b/nanoqm/integrals/nonAdiabaticCoupling.py index 17d4ae99e..45702f142 100644 --- a/nanoqm/integrals/nonAdiabaticCoupling.py +++ b/nanoqm/integrals/nonAdiabaticCoupling.py @@ -83,7 +83,8 @@ def calculate_couplings_levine(dt: float, w_jk: Matrix, Garrett A. Meek and Benjamin G. Levine. dx.doi.org/10.1021/jz5009449 | J. Phys. Chem. Lett. 2014, 5, 2351−2356 - .. NOTE:: + Notes + ----- In numpy sinc is defined as sin(pi * x) / (pi * x) @@ -155,10 +156,10 @@ def calculate_couplings_levine(dt: float, w_jk: Matrix, def correct_phases(overlaps: Tensor3D, mtx_phases: Matrix) -> np.ndarray: """Correct the phases for all the overlaps.""" - nOverlaps = overlaps.shape[0] # total number of overlap matrices + noverlaps = overlaps.shape[0] # total number of overlap matrices dim = overlaps.shape[1] # Size of the square matrix - for k in range(nOverlaps): + for k in range(noverlaps): # Extract phases phases_t0, phases_t1 = mtx_phases[k: k + 2] phases_t0 = phases_t0.reshape(dim, 1) diff --git a/nanoqm/schedule/components.py b/nanoqm/schedule/components.py index 8fc0018c3..41b71816d 100644 --- a/nanoqm/schedule/components.py +++ b/nanoqm/schedule/components.py @@ -63,8 +63,7 @@ def calculate_mos(config: DictConfig) -> List[str]: Returns ------- - list - path to nodes in the HDF5 file to MO energies and MO coefficients. + paths to the datasets in the HDF5 file containging both the MO energies and MO coefficients """ # Read Cell parameters file @@ -82,7 +81,7 @@ def calculate_mos(config: DictConfig) -> List[str]: # orbital type is either an empty string for restricted calculation # or alpha/beta for unrestricted calculations - orbital_type = config.orbital_type + orbitals_type = config.orbitals_type for j, gs in enumerate(config.geometries): @@ -96,7 +95,7 @@ def calculate_mos(config: DictConfig) -> List[str]: # Path where the MOs will be store in the HDF5 root = join(config.project_name, f'point_{k}', - config.package_name, 'mo', orbital_type) + config.package_name, 'mo', orbitals_type) dict_input["node_MOs"] = [ join( root, 'eigenvalues'), join( @@ -132,7 +131,7 @@ def calculate_mos(config: DictConfig) -> List[str]: # Store the computation if config["compute_orbitals"]: - orbitals.append(store_MOs(config, dict_input, promise_qm)) + orbitals.append(store_molecular_orbitals(config, dict_input, promise_qm)) else: orbitals.append(None) energies.append(store_enery(config, dict_input, promise_qm)) @@ -143,7 +142,7 @@ def calculate_mos(config: DictConfig) -> List[str]: @schedule -def store_MOs( +def store_molecular_orbitals( config: DictConfig, dict_input: DefaultDict[str, Any], promise_qm: PromisedObject) -> str: """Store the MOs in the HDF5. @@ -180,7 +179,7 @@ def save_orbitals_in_hdf5(mos: OrbitalType, config: DictConfig, job_name: str) - def dump_orbitals_to_hdf5( - data: InfoMO, config: DictConfig, job_name: str, orbital_type: str = "") -> None: + data: InfoMO, config: DictConfig, job_name: str, orbitals_type: str = "") -> None: """Store the result in HDF5 format. Parameters @@ -191,15 +190,14 @@ def dump_orbitals_to_hdf5( Dictionary with the job configuration job_name Name of the current job - orbital_type + orbitals_type Either an empty string for MO coming from a restricted job or alpha/beta for unrestricted MO calculation """ - es = join("cp2k", "mo", orbital_type, "eigenvalues") - css = join("cp2k", "mo", orbital_type, "coefficients") + root = join("cp2k", "mo", orbitals_type) - for path, array in zip((es, css), (data.eigenvalues, data.eigenvectors)): - path_property = join(config.project_name, job_name, path) + for name, array in zip(("eigenvalues", "coefficients"), (data.eigenvalues, data.eigenvectors)): + path_property = join(config.project_name, job_name, root, name) store_arrays_in_hdf5(config.path_hdf5, path_property, array) @@ -303,7 +301,7 @@ def create_point_folder( return folders -def split_file_geometries(path_xyz: PathLike) -> Sequence[MolXYZ]: +def split_file_geometries(path_xyz: PathLike) -> Sequence[str]: """Read a set of molecular geometries in xyz format.""" # Read Cartesian Coordinates with open(path_xyz) as f: @@ -318,9 +316,9 @@ def create_file_names(work_dir: PathLike, i: int) -> JobFiles: file_xyz = join(work_dir, f'coordinates_{i}.xyz') file_inp = join(work_dir, f'point_{i}.inp') file_out = join(work_dir, f'point_{i}.out') - file_MO = join(work_dir, f'mo_coeff_{i}.out') + file_mo = join(work_dir, f'mo_coeff_{i}.out') - return JobFiles(file_xyz, file_inp, file_out, file_MO) + return JobFiles(file_xyz, file_inp, file_out, file_mo) def adjust_cell_parameters( diff --git a/nanoqm/schedule/scheduleCoupling.py b/nanoqm/schedule/scheduleCoupling.py index 7439f3797..1530e0c04 100644 --- a/nanoqm/schedule/scheduleCoupling.py +++ b/nanoqm/schedule/scheduleCoupling.py @@ -91,8 +91,9 @@ def lazy_couplings( fixed_phase_overlaps = correct_phases(overlaps, mtx_phases) # Write the overlaps in text format - logger.debug("Writing down the overlaps in ascii format") - write_overlaps_in_ascii(fixed_phase_overlaps) + if config.write_overlaps: + logger.debug("Writing down the overlaps in ascii format") + write_overlaps_in_ascii(fixed_phase_overlaps) # Compute the couplings using either the levine method # or the 3Points approximation @@ -112,7 +113,7 @@ def lazy_couplings( def compute_the_fixed_phase_overlaps( paths_overlaps: List[str], path_hdf5: PathLike, project_name: str, - enumerate_from: int, nHOMO: int) -> Tuple[List[np.ndarray], np.ndarray]: + enumerate_from: int, nHOMO: int) -> Tuple[np.ndarray, np.ndarray]: """Fix the phase of the overlaps. First track the unavoided crossings between Molecular orbitals and @@ -187,7 +188,7 @@ def calculate_couplings(config: DictConfig, i: int, fixed_phase_overlaps: Tensor # Path were the couplinp is store k = i + config.enumerate_from - path = join(config.project_name, f'coupling_{k}') + path = join(config.project_name, config.orbitals_type, f'coupling_{k}') # Skip the computation if the coupling is already done if is_data_in_hdf5(config.path_hdf5, path): @@ -380,7 +381,7 @@ def single_machine_overlaps( def create_overlap_path(config: DictConfig, i: int) -> str: """Create the path inside the HDF5 where the overlap is going to be store.""" - root = join(config.project_name, 'overlaps_{}'.format( + root = join(config.project_name, config.orbitals_type, 'overlaps_{}'.format( i + config.enumerate_from)) return join(root, 'mtx_sji_t0') diff --git a/nanoqm/workflows/initialization.py b/nanoqm/workflows/initialization.py index cc85d6df0..f5d372365 100644 --- a/nanoqm/workflows/initialization.py +++ b/nanoqm/workflows/initialization.py @@ -23,7 +23,7 @@ from os.path import join from pathlib import Path from subprocess import PIPE, Popen -from typing import List, Sequence, Union +from typing import List, Union import numpy as np import pkg_resources @@ -147,7 +147,7 @@ def read_swaps(path_hdf5: PathLike, project_name: str) -> Matrix: raise RuntimeError(msg) -def split_trajectory(path: PathLike, nblocks: int, pathOut: PathLike) -> Sequence[PathLike]: +def split_trajectory(path: PathLike, nblocks: int, pathOut: PathLike) -> List[str]: """Split an XYZ trajectory in n Block and write them in a given path. Parameters diff --git a/nanoqm/workflows/schemas.py b/nanoqm/workflows/schemas.py index a1b347375..2617f414f 100644 --- a/nanoqm/workflows/schemas.py +++ b/nanoqm/workflows/schemas.py @@ -171,7 +171,7 @@ def merge(d1: Dict[str, Any], d2: Dict[str, Any]) -> Dict[str, Any]: # Empty string for restricted calculation or either alpha/beta # for unrestricted calculation - Optional("orbital_type", default=""): any_lambda(("", "alpha", "beta")) + Optional("orbitals_type", default=""): any_lambda(("", "alphas", "betas")) } #: Dict with input options to run a derivate coupling workflow diff --git a/nanoqm/workflows/workflow_coupling.py b/nanoqm/workflows/workflow_coupling.py index b46ccffd2..0977615e5 100644 --- a/nanoqm/workflows/workflow_coupling.py +++ b/nanoqm/workflows/workflow_coupling.py @@ -34,7 +34,7 @@ logger = logging.getLogger(__name__) -def workflow_derivative_couplings(config: DictConfig) -> Tuple[List[PathLike], List[PathLike]]: +def workflow_derivative_couplings(config: DictConfig) -> Tuple[List[str], List[str]]: """Compute the derivative couplings for a molecular dynamic trajectory.""" # Dictionary containing the general configuration config.update(initialize(config)) diff --git a/test/test_coupling.py b/test/test_coupling.py index 03911083f..6c7aa1acb 100644 --- a/test/test_coupling.py +++ b/test/test_coupling.py @@ -1,10 +1,11 @@ """Test the derivative coupling calculation.""" import os import shutil +from typing import Sequence import numpy as np -from nanoqm.common import is_data_in_hdf5, retrieve_hdf5_data +from nanoqm.common import DictConfig, is_data_in_hdf5, retrieve_hdf5_data from nanoqm.workflows.input_validation import process_input from nanoqm.workflows.workflow_coupling import workflow_derivative_couplings @@ -12,8 +13,23 @@ def test_fast_couplings(tmp_path): + """Check the derivative couplings workflow""" + run_derivative_coupling(tmp_path, 'input_fast_test_derivative_couplings.yml') + + +def test_unrestricted_alphas(tmp_path): + """Test the derivative coupling for the alphas spin orbitals.""" + run_derivative_coupling(tmp_path, 'input_couplings_alphas.yml') + + +def test_unrestricted_betas(tmp_path): + """Test the derivative coupling for the alphas spin orbitals.""" + run_derivative_coupling(tmp_path, 'input_couplings_betas.yml') + + +def run_derivative_coupling(tmp_path: str, input_file: str) -> None: """Check that the couplings run.""" - path_input = PATH_TEST / 'input_fast_test_derivative_couplings.yml' + path_input = PATH_TEST / input_file config = process_input(path_input, 'derivative_couplings') config["scratch_path"] = tmp_path tmp_hdf5 = os.path.join(tmp_path, 'fast_couplings.hdf5') @@ -27,10 +43,10 @@ def test_fast_couplings(tmp_path): remove_files() -def check_couplings(config: dict, tmp_hdf5: str) -> None: +def check_couplings(config: DictConfig, tmp_hdf5: str) -> None: """Check that the couplings have meaningful values.""" def create_paths(keyword: str) -> list: - return [f'{config.project_name}/{keyword}_{x}' + return [os.path.join(config.project_name, config.orbitals_type, f'{keyword}_{x}') for x in range(len(config.geometries) - 1)] overlaps = create_paths('overlaps') couplings = create_paths('coupling') @@ -51,7 +67,7 @@ def create_paths(keyword: str) -> list: assert (not np.all(np.isnan(tensor_couplings))) -def check_hamiltonians(hamiltonians: str) -> None: +def check_hamiltonians(hamiltonians: Sequence[str]) -> None: """Check that the hamiltonians were written correctly.""" energies = np.stack([np.diag(np.loadtxt(ts[1])) for ts in hamiltonians]) couplings = np.stack([np.loadtxt(ts[0]) for ts in hamiltonians]) diff --git a/test/test_files/GTH_POTENTIALS b/test/test_files/GTH_POTENTIALS deleted file mode 100644 index ccf75021f..000000000 --- a/test/test_files/GTH_POTENTIALS +++ /dev/null @@ -1,3428 +0,0 @@ -################################################################################ -# -# Potential data base file for CP2K (Quickstep) -# -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# ----------------------------------------------------- -# -# History: - Creation (12.12.1999, Matthias Krack) -# - Electronic configurations added (11.05.2000,MK) -# - GTH-PP for first-row transition metal added (18.03.2003,MK) -# - Automatic update (16.12.2003,MK) -# - Last update (20.08.13,MK) -# - Clean-up (07.10.14,MK) -# -# Literature: - S. Goedecker, M. Teter, and J. Hutter, -# Phys. Rev. B 54, 1703 (1996) -# - C. Hartwigsen, S. Goedecker, and J. Hutter, -# Phys. Rev. B 58, 3641 (1998) -# - M. Krack, -# Theor. Chem. Acc. 114, 145 (2005) -# -# GTH-potential format: -# -# Element symbol Name of the potential Alias names -# n_elec(s) n_elec(p) n_elec(d) ... -# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) -# nprj -# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1)) -# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2)) -# . . . -# . . . -# . . . -# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)), -# i=1,nprj_ppnl(nprj)) -# -# n_elec : Number of electrons for each angular momentum quantum number -# (electronic configuration -> s p d ...) -# r_loc : Radius for the local part defined by the Gaussian function -# exponent alpha_erf -# nexp_ppl : Number of the local pseudopotential functions -# cexp_ppl : Coefficients of the local pseudopotential functions -# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:)) -# r : Radius of the non-local part for angular momentum quantum number l -# defined by the Gaussian function exponents alpha_prj_ppnl -# nprj_ppnl: Number of the non-local projectors for the angular momentum -# quantum number l -# hprj_ppnl: Coefficients of the non-local projector functions -# -################################################################################ -# -# BLYP functional -# -################################################################################ -# -H GTH-BLYP-q1 GTH-BLYP - 1 - 0.20000000 2 -4.19596147 0.73049821 - 0 -# -He GTH-BLYP-q2 GTH-BLYP - 2 - 0.20000000 2 -9.14737128 1.71197792 - 0 -# -Li GTH-BLYP-q3 GTH-BLYP - 3 - 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 - 0 -# -Be GTH-BLYP-q4 GTH-BLYP - 4 - 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 - 0 -# -B GTH-BLYP-q3 GTH-BLYP - 2 1 - 0.42407181 2 -6.10890761 0.98586957 - 2 - 0.37086003 1 6.34339578 - 0.34936716 0 -# -C GTH-BLYP-q4 GTH-BLYP - 2 2 - 0.33806609 2 -9.13626871 1.42925956 - 2 - 0.30232223 1 9.66551228 - 0.28637912 0 -# -N GTH-BLYP-q5 GTH-BLYP - 2 3 - 0.28287094 2 -12.73646720 1.95107926 - 2 - 0.25523449 1 13.67893172 - 0.24313253 0 -# -O GTH-BLYP-q6 GTH-BLYP - 2 4 - 0.24342026 2 -16.99189235 2.56614206 - 2 - 0.22083140 1 18.38885102 - 0.21720070 0 -# -F GTH-BLYP-q7 GTH-BLYP - 2 5 - 0.21384014 2 -21.90241518 3.27597572 - 2 - 0.19459028 1 23.79658295 - 0.18786326 0 -# -Ne GTH-BLYP-q8 GTH-BLYP - 2 6 - 0.19000000 2 -28.61959769 4.15549516 - 2 - 0.17823784 2 27.95784886 0.83365601 - -1.07624528 - 0.15276372 1 0.33116999 -# -Na GTH-BLYP-q9 GTH-BLYP - 3 6 - 0.23396502 2 -2.68948346 -0.50947770 - 2 - 0.14977690 1 32.85715860 - 0.12319901 1 -13.99900802 -# -Mg GTH-BLYP-q10 GTH-BLYP - 4 6 - 0.20098403 2 -19.33029317 2.86005812 - 2 - 0.14107967 1 40.67473040 - 0.10456134 1 -10.73617094 -# -Mg GTH-BLYP-q2 - 2 - 0.61697665 1 -3.24611921 - 2 - 0.60092845 2 3.64729616 -0.76401307 - 0.98633664 - 0.70217751 1 0.94952736 -# -Al GTH-BLYP-q3 GTH-BLYP - 2 1 - 0.45000000 1 -7.66683204 - 2 - 0.49773601 2 6.46303151 -1.58386957 - 2.04476682 - 0.56545785 1 1.81826715 -# -Si GTH-BLYP-q4 GTH-BLYP - 2 2 - 0.44000000 1 -6.25958674 - 2 - 0.44465247 2 8.31460936 -2.33277947 - 3.01160535 - 0.50279207 1 2.33241791 -# -P GTH-BLYP-q5 GTH-BLYP - 2 3 - 0.43000000 1 -5.92953335 - 2 - 0.40286945 2 10.41483915 -3.13168757 - 4.04299126 - 0.45245811 1 2.95358263 -# -S GTH-BLYP-q6 GTH-BLYP - 2 4 - 0.42000000 1 -5.98880045 - 2 - 0.36973266 2 12.55648450 -3.91290459 - 5.05153810 - 0.41287571 1 3.58772114 -# -Cl GTH-BLYP-q7 GTH-BLYP - 2 5 - 0.41000000 1 -6.35705212 - 2 - 0.34311864 2 14.68134781 -4.64034312 - 5.99065720 - 0.38113517 1 4.22292428 -# -Ar GTH-BLYP-q8 GTH-BLYP - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.32154985 2 16.80099893 -5.32871056 - 6.87933576 - 0.35544413 1 4.87719604 -# -K GTH-BLYP-q9 GTH-BLYP - 3 6 - 0.40000000 2 -2.88013377 -1.21143500 - 2 - 0.30634684 2 17.51002284 -5.61037883 - 7.24296793 - 0.32105825 2 6.90321066 -2.19925814 - 2.60219733 -# -Ca GTH-BLYP-q10 GTH-BLYP - 4 6 - 0.39000000 2 -4.03561119 -1.61257448 - 3 - 0.28936507 2 20.42566030 -7.23674813 - 9.34260166 - 0.31177925 2 7.53169389 -2.08537690 - 2.46745122 - 0.69141876 1 0.05522276 -# -Sc GTH-BLYP-q11 GTH-BLYP - 4 6 1 - 0.37687548 2 9.84009747 -1.16586015 - 3 - 0.35998897 2 3.30610316 2.54796421 - -3.28940766 - 0.22099375 2 -0.43488219 6.46425824 - -7.64861350 - 0.23338021 1 -10.13403863 -# -Ti GTH-BLYP-q12 GTH-BLYP - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087502 - -10.49616087 - 0.24331694 1 -9.40665268 -# -V GTH-BLYP-q13 GTH-BLYP - 4 6 3 - 0.37500000 2 7.09567441 -0.32225919 - 3 - 0.32984260 2 1.99203993 4.73916314 - -6.11823331 - 0.24621323 2 -5.54974480 8.76420181 - -10.36994343 - 0.24115328 1 -9.44436162 -# -Cr GTH-BLYP-q14 GTH-BLYP - 3 6 5 - 0.37000000 2 5.81498098 -0.67571792 - 3 - 0.31671447 2 2.60698311 5.06715750 - -6.54167220 - 0.23961307 2 -4.66668172 7.57290229 - -8.96037883 - 0.22092939 1 -11.18989241 -# -Mn GTH-BLYP-q15 GTH-BLYP - 4 6 5 - 0.36500000 2 6.17870291 -0.44450988 - 3 - 0.29784355 2 1.69433567 6.39053422 - -8.25014420 - 0.24582549 2 -6.53742440 7.84591162 - -9.28340782 - 0.22244655 1 -11.66961579 -# -Fe GTH-BLYP-q16 GTH-BLYP - 4 6 6 - 0.36000000 2 7.01102510 -0.22274667 - 3 - 0.27620533 2 0.61149598 7.99235733 - -10.31808895 - 0.24713005 2 -8.71055592 8.68416924 - -10.27524761 - 0.22353398 1 -12.41150401 -# -Co GTH-BLYP-q17 GTH-BLYP - 4 6 7 - 0.35500000 2 3.43297847 0.61491331 - 3 - 0.27555403 2 0.19362864 9.18128009 - -11.85298162 - 0.24312795 2 -8.92204873 9.23263048 - -10.92419570 - 0.22362456 1 -11.75878279 -# -Ni GTH-BLYP-q18 GTH-BLYP - 4 6 8 - 0.35000000 2 4.07602942 0.23312841 - 3 - 0.25714683 2 0.09878517 10.14864210 - -13.10184061 - 0.24975271 2 -8.34861501 7.26677120 - -8.59815964 - 0.21247761 1 -13.67293293 -# -Cu GTH-BLYP-q11 GTH-BLYP - 1 0 10 - 0.53000000 0 - 3 - 0.43078178 3 10.29852604 -6.05837033 1.70054574 - 10.58726032 -4.39079021 - 3.48508169 - 0.55080544 2 2.74458701 -0.86295510 - 1.02106225 - 0.26558610 1 -12.66158247 -# -Cu GTH-BLYP-q19 - 3 6 10 - 0.34500000 2 0.00729001 1.26270041 - 3 - 0.25025136 2 0.78207556 10.69795592 - -13.81100171 - 0.22145058 2 -13.10305990 14.86802590 - -17.59208548 - 0.21548515 1 -12.45211713 -# -Zn GTH-BLYP-q12 GTH-BLYP - 2 0 10 - 0.51000000 0 - 3 - 0.39855016 3 11.95945993 -8.66522085 2.80807710 - 15.75408976 -7.25042390 - 5.75484556 - 0.54556247 2 2.51050004 -0.44032483 - 0.52099937 - 0.25168465 1 -14.32309848 -# -Zn GTH-BLYP-q20 - 4 6 10 - 0.34000000 2 0.69029187 1.23803712 - 3 - 0.24511603 2 -1.58948215 12.87573398 - -16.62250109 - 0.23151219 2 -10.91449266 9.54377070 - -11.29234178 - 0.20860634 1 -14.24182139 -# -Ga GTH-BLYP-q13 GTH-BLYP - 2 1 10 - 0.49000000 0 - 3 - 0.39467346 3 12.48450375 -7.17987436 1.92607131 - 12.40193316 -4.97309473 - 3.94727157 - 0.58027448 2 1.59145844 0.32153951 - -0.38045068 - 0.23867979 1 -16.11979876 -# -Ga GTH-BLYP-q3 - 2 1 - 0.56000000 0 - 3 - 0.57532960 3 2.06609505 1.21904266 -0.87326380 - -2.99414098 2.25475743 - -1.78965823 - 0.67710486 2 0.14524752 0.72041368 - -0.85240496 - 0.94154174 1 0.10030959 -# -Ge GTH-BLYP-q4 GTH-BLYP - 2 2 - 0.54000000 0 - 3 - 0.42737427 3 7.55651469 -0.07090242 -1.72596317 - -2.71574467 4.45641774 - -3.53717192 - 0.57489897 2 0.80056266 0.71307408 - -0.84372063 - 0.78547258 1 0.21870790 -# -As GTH-BLYP-q5 GTH-BLYP - 2 3 - 0.52000000 0 - 3 - 0.45698284 3 5.57976394 0.11777254 -0.99243898 - -1.76624582 2.56246643 - -2.03389468 - 0.55494716 2 1.00097684 0.68325082 - -0.80843328 - 0.68498074 1 0.34818137 -# -Se GTH-BLYP-q6 GTH-BLYP - 2 4 - 0.51000000 0 - 3 - 0.43367514 3 6.43369922 -0.22063995 -1.17545323 - -1.62702987 3.03500718 - -2.40896227 - 0.47248310 2 2.23970327 0.40191857 - -0.47555647 - 0.60911821 1 0.49494679 -# -Br GTH-BLYP-q7 GTH-BLYP - 2 5 - 0.50000000 0 - 3 - 0.43612268 3 6.23128313 0.21889262 -1.12467641 - -2.11187548 2.90390201 - -2.30490077 - 0.45379296 2 2.46574310 0.49636818 - -0.58731075 - 0.53315603 1 0.74724056 -# -Kr GTH-BLYP-q8 GTH-BLYP - 2 6 - 0.50000000 0 - 3 - 0.42362066 3 6.37382917 0.49858632 -1.41991709 - -2.95316749 3.66621015 - -2.90996409 - 0.43391338 2 2.63230352 0.64517712 - -0.76338386 - 0.51315369 1 0.70954468 -# -Sr GTH-BLYP-q10 GTH-BLYP - 4 6 - 0.48000000 2 6.75494554 -1.12140847 - 3 - 0.27574829 2 20.90591056 -7.66251431 - 9.89226343 - 0.27951874 2 11.83709620 -11.14034857 - 13.18143819 - 0.53145306 1 0.32212393 -# -Y GTH-BLYP-q11 GTH-BLYP - 4 6 1 - 0.47500000 2 12.12173196 -2.23590662 - 3 - 0.24768420 2 22.15257967 -7.66355161 - 9.89360259 - 0.29467778 2 5.85308697 -5.77308732 - 6.83080904 - 0.45213814 2 1.12663777 -1.27929123 - 1.45057990 -# -Zr GTH-BLYP-q12 GTH-BLYP - 4 6 2 - 0.47000000 2 7.68287419 -1.83482397 - 3 - 0.26098833 2 22.58608773 -8.39346102 - 10.83591158 - 0.28950143 2 8.50003567 -5.29014738 - 6.25938680 - 0.57680903 2 0.04082300 0.26426022 - -0.29964293 -# -Mo GTH-BLYP-q14 GTH-BLYP - 3 6 5 - 0.43000000 2 28.10289595 -4.36588317 - 3 - 0.34238035 2 -0.06850864 2.98011244 - -3.84730862 - 0.41442576 2 -0.15765657 -0.95307240 - 1.12769047 - 0.42539061 2 1.13742343 -2.64549690 - 2.99971152 -# -Ru GTH-BLYP-q16 GTH-BLYP - 3 6 7 - 0.43000000 2 26.85974124 -5.05749455 - 3 - 0.33894617 2 -0.50446833 3.70095133 - -4.77790762 - 0.42823486 2 0.15024145 -1.32523126 - 1.56803477 - 0.43752832 2 1.52972881 -2.96335285 - 3.36012630 -# -Rh GTH-BLYP-q17 GTH-BLYP - 3 6 8 - 0.42000000 2 27.21859006 -5.26666561 - 3 - 0.33775970 2 -0.37805742 3.85156484 - -4.97234883 - 0.40476998 2 -0.26519119 -0.79135076 - 0.93633885 - 0.43219447 2 1.68856873 -3.13689837 - 3.55690842 -# -Pd GTH-BLYP-q18 GTH-BLYP - 2 6 10 - 0.41000000 2 26.65379780 -4.86862194 - 3 - 0.33643267 2 -0.66218232 4.36901475 - -5.64037379 - 0.41121734 2 -0.16335747 -0.94666822 - 1.12011294 - 0.44038158 2 1.64374463 -3.09751466 - 3.51225149 -# -Ag GTH-BLYP-q11 GTH-BLYP - 1 0 10 - 0.57000000 1 0.27329871 - 3 - 0.53113691 3 9.45447859 -4.73986410 0.59512748 - 7.08711317 -1.53661256 - 1.21964841 - 0.62572123 2 3.90619533 -1.71774975 - 2.03246891 - 0.40832785 2 -2.77610164 -0.36178338 - 0.41022380 -# -Ag GTH-BLYP-q19 - 3 6 10 - 0.40000000 2 24.37631116 -4.16834876 - 3 - 0.31731325 2 0.69929536 4.25162666 - -5.48882642 - 0.41393281 2 -0.30767006 -0.44941724 - 0.53175765 - 0.45569543 2 1.75618266 -3.09368795 - 3.50791241 -# -In GTH-BLYP-q13 GTH-BLYP - 2 1 10 - 0.53000000 1 3.57797710 - 3 - 0.47995615 3 11.20107941 -6.26219645 1.21444270 - 10.05975207 -3.13567758 - 2.48886692 - 0.56617182 2 4.78019859 -2.24059762 - 2.65111085 - 0.37728287 2 -4.24415179 -0.59846912 - 0.67860020 -# -In GTH-BLYP-q3 - 2 1 - 0.61000000 1 3.20683546 - 3 - 0.72668632 3 0.70288050 1.01907230 -0.54239646 - -2.19782459 1.40046163 - -1.11158196 - 0.85226033 2 0.01176733 0.48673996 - -0.57591849 - 1.06121328 1 0.15160282 -# -Sb GTH-BLYP-q5 GTH-BLYP - 2 3 - 0.59000000 1 7.71520811 - 3 - 0.56281517 3 1.46135468 1.28119333 -0.94856576 - -3.19685579 2.44918625 - -1.94398132 - 0.64746318 2 0.46086693 0.43857096 - -0.51892416 - 0.85920174 1 0.31255771 -# -Te GTH-BLYP-q6 GTH-BLYP - 2 4 - 0.57500000 1 8.54112001 - 3 - 0.57657850 3 1.45132840 0.97095302 -0.49085149 - -2.05186498 1.26737311 - -1.00594622 - 0.60434855 2 0.70106128 0.40189978 - -0.47553423 - 0.79625711 1 0.38178821 -# -I GTH-BLYP-q7 GTH-BLYP - 2 5 - 0.56000000 1 13.73638610 - 3 - 0.58939001 3 0.21393489 0.88456526 -0.02067022 - -1.17558896 0.05337028 - -0.04236135 - 0.54232717 2 0.28721066 0.46932671 - -0.55531485 - 0.77040507 1 0.30709615 -# -Ba GTH-BLYP-q10 GTH-BLYP - 4 6 - 0.54000000 2 24.53545105 -2.47807384 - 4 - 0.48569784 2 0.09387924 1.15171729 - -1.48686063 - 0.39622579 2 0.84537359 -1.74106987 - 2.06006165 - 0.66014281 1 0.42755776 - 0.30049122 1 -19.65179380 -# -Ba GTH-BLYP-q2 - 2 - 1.20000000 0 - 3 - 1.03638675 3 1.42164527 -0.44534139 -0.07451309 - 0.45373771 0.19239197 - -0.15270639 - 1.25440147 2 0.73041014 -0.29211206 - 0.34563165 - 0.87881774 1 -0.85472852 -# -W GTH-BLYP-q14 GTH-BLYP - 4 6 4 - 0.54000000 2 6.68380890 -0.31709158 - 3 - 0.39238521 3 -1.92936041 4.30955402 2.23540296 - -1.92772713 -5.77178561 - 4.58121281 - 0.39242369 2 -5.22265341 6.11414396 - -7.23435270 - 0.37281208 2 -6.46250589 7.70934709 - -8.74157793 -# -Au GTH-BLYP-q11 GTH-BLYP - 1 0 10 - 0.59000000 1 10.81589381 - 3 - 0.52572747 2 6.71867015 -2.66620610 - 3.44205728 - 0.60526597 2 4.32132354 -4.09465015 - 4.84485539 - 0.43903160 2 -7.45153985 3.06802476 - -3.47881309 -# -Au GTH-BLYP-q19 - 3 6 10 - 0.49000000 2 9.10574107 -0.31170627 - 3 - 0.28881911 3 -5.84394846 25.76364500 -14.96878334 - -57.60745060 38.64923240 - -30.67687719 - 0.35793393 2 -6.87735522 7.88320706 - -9.32753639 - 0.33407191 2 -8.71118504 9.49731666 - -10.76894486 -# -Bi GTH-BLYP-q15 - 2 3 10 - 0.51000000 1 13.61415171 - 3 - 0.47534187 2 10.01031001 -4.17527106 - 5.39025176 - 0.54300464 2 5.84572146 -3.45677684 - 4.09011352 - 0.39904006 2 -5.95513083 0.85300728 - -0.96721934 -# -Bi GTH-BLYP-q5 GTH-BLYP - 2 3 - 0.60500000 1 8.13212850 - 3 - 0.59003694 3 0.58526544 2.28713930 -1.46002100 - -5.32740847 3.76975801 - -2.99215266 - 0.77185023 2 0.16538598 0.48986468 - -0.57961570 - 0.93145569 1 0.39528270 -# -################################################################################ -# -# BP functional -# -################################################################################ -# -H GTH-BP-q1 GTH-BP - 1 - 0.20000000 2 -4.18576872 0.72693955 - 0 -# -He GTH-BP-q2 GTH-BP - 2 - 0.20000000 2 -9.13007508 1.70547521 - 0 -# -Li GTH-BP-q3 GTH-BP - 3 - 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 - 0 -# -Be GTH-BP-q4 GTH-BP - 4 - 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 - 0 -# -B GTH-BP-q3 GTH-BP - 2 1 - 0.41689069 2 -5.92229378 0.92456157 - 2 - 0.37107711 1 6.29599634 - 0.35853552 0 -# -C GTH-BP-q4 GTH-BP - 2 2 - 0.33679692 2 -8.86848685 1.35447596 - 2 - 0.30241022 1 9.62271161 - 0.28961690 0 -# -N GTH-BP-q5 GTH-BP - 2 3 - 0.28309178 2 -12.45088915 1.87519554 - 2 - 0.25528977 1 13.63656889 - 0.24443710 0 -# -O GTH-BP-q6 GTH-BP - 2 4 - 0.24401839 2 -16.70590802 2.49292672 - 2 - 0.22086487 1 18.34759371 - 0.21290362 0 -# -F GTH-BP-q7 GTH-BP - 2 5 - 0.21448854 2 -21.61832219 3.20543202 - 2 - 0.19461036 1 23.75712327 - 0.18640875 0 -# -Ne GTH-BP-q8 GTH-BP - 2 6 - 0.19000000 2 -27.05603079 4.33563519 - 2 - 0.17609718 2 28.15075707 0.83365601 - -1.07624528 - 0.19349680 1 -0.24066336 -# -Na GTH-BP-q1 - 1 - 0.75473588 1 -2.13985326 - 2 - 0.72207334 2 2.08932802 -0.33891173 - 0.43753317 - 0.87531990 1 0.49722485 -# -Na GTH-BP-q9 GTH-BP - 3 6 - 0.21033221 2 1.69258850 0.50357981 - 2 - 0.13173054 1 40.12933608 - 0.14067337 1 -12.69190352 -# -Mg GTH-BP-q10 GTH-BP - 4 6 - 0.20344528 2 -19.14863290 2.82311627 - 2 - 0.14101308 1 40.61528144 - 0.10485644 1 -10.81236006 -# -Al GTH-BP-q3 GTH-BP - 2 1 - 0.45000000 1 -7.51792352 - 2 - 0.48626591 2 6.97775636 -1.91568248 - 2.47313545 - 0.56192765 1 1.85584177 -# -Si GTH-BP-q4 GTH-BP - 2 2 - 0.44000000 1 -6.31784112 - 2 - 0.43603553 2 8.90462481 -2.69406309 - 3.47802049 - 0.49841919 1 2.41937486 -# -P GTH-BP-q5 GTH-BP - 2 3 - 0.43000000 1 -5.89229627 - 2 - 0.39681575 2 10.93288778 -3.45803253 - 4.46430080 - 0.44912129 1 3.03004831 -# -S GTH-BP-q6 GTH-BP - 2 4 - 0.42000000 1 -6.03304243 - 2 - 0.36545997 2 13.05126503 -4.21706733 - 5.44421051 - 0.41024550 1 3.67822896 -# -Cl GTH-BP-q7 GTH-BP - 2 5 - 0.41000000 1 -6.39460178 - 2 - 0.34001772 2 15.11347341 -4.90811514 - 6.33634940 - 0.37914105 1 4.30633607 -# -Ar GTH-BP-q8 GTH-BP - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31922565 2 17.15805529 -5.55332249 - 7.16930851 - 0.35391145 1 4.94347383 -# -K GTH-BP-q9 GTH-BP - 3 6 - 0.40000000 2 -3.20803677 -1.13958016 - 2 - 0.30531669 2 17.82113209 -5.62459155 - 7.26131647 - 0.31728644 2 7.27073764 -2.45836276 - 2.90877405 -# -Ca GTH-BP-q10 GTH-BP - 4 6 - 0.39000000 2 -5.15066460 -1.27635919 - 3 - 0.29180561 2 20.37501847 -6.39225402 - 8.25236446 - 0.30585091 2 8.08679088 -2.35194765 - 2.78286199 - 0.69084590 1 0.05057463 -# -Sc GTH-BP-q11 GTH-BP - 4 6 1 - 0.38500000 2 8.15113811 -0.54578786 - 3 - 0.36408582 2 2.63374349 3.01189542 - -3.88834027 - 0.24337293 2 -2.59643301 7.97785436 - -9.43952457 - 0.25316272 1 -8.16168667 -# -Ti GTH-BP-q12 GTH-BP - 4 6 2 - 0.38000000 2 8.75240544 -0.72051287 - 3 - 0.33725619 2 2.57793688 3.67192953 - -4.74044064 - 0.24244686 2 -4.63571761 8.84700754 - -10.46792049 - 0.24327738 1 -9.40815808 -# -V GTH-BP-q13 GTH-BP - 4 6 3 - 0.37500000 2 7.15179161 -0.34356487 - 3 - 0.32978741 2 1.96706044 4.72624160 - -6.10155167 - 0.24617385 2 -5.58236403 8.79691014 - -10.40864444 - 0.24115908 1 -9.44742960 -# -Cr GTH-BP-q14 GTH-BP - 3 6 5 - 0.37000000 2 5.65864275 -0.68098927 - 3 - 0.31450745 2 2.82535174 5.00194988 - -6.45748952 - 0.24079099 2 -4.43722064 7.25268232 - -8.58148945 - 0.22035720 1 -11.18549799 -# -Mn GTH-BP-q15 GTH-BP - 4 6 5 - 0.36500000 2 6.08697327 -0.45767880 - 3 - 0.29664936 2 1.82641604 6.37301365 - -8.22752524 - 0.24691092 2 -6.51555304 7.91051030 - -9.35984202 - 0.22235797 1 -11.61828411 -# -Fe GTH-BP-q16 GTH-BP - 4 6 6 - 0.36000000 2 6.76627078 -0.22960467 - 3 - 0.27801949 2 0.64092335 7.90310889 - -10.20286971 - 0.25211093 2 -7.91342590 7.66613465 - -9.07069285 - 0.22286543 1 -12.38774903 -# -Co GTH-BP-q17 GTH-BP - 4 6 7 - 0.35500000 2 3.11870813 0.60978675 - 3 - 0.27344715 2 0.60869990 9.05959793 - -11.69589063 - 0.24486485 2 -8.73194160 9.19441838 - -10.87898254 - 0.22321373 1 -11.65940289 -# -Ni GTH-BP-q18 GTH-BP - 4 6 8 - 0.35000000 2 1.98092026 0.67873534 - 3 - 0.26151729 2 0.64051423 9.97129765 - -12.87288991 - 0.22299669 2 -11.03584887 12.32415881 - -14.58214136 - 0.21531615 1 -12.60737765 -# -Cu GTH-BP-q11 GTH-BP - 1 0 10 - 0.53000000 0 - 3 - 0.42826021 3 9.92997278 -6.73378071 2.06123370 - 12.04587038 -5.32208253 - 4.22427205 - 0.56179993 2 2.52706517 -0.76026621 - 0.89955911 - 0.26481830 1 -12.79028986 -# -Zn GTH-BP-q12 GTH-BP - 2 0 10 - 0.51000000 0 - 3 - 0.39853504 3 11.71430184 -8.95271466 3.10389577 - 16.60639177 -8.01422441 - 6.36109342 - 0.54277993 2 2.59454952 -0.56410898 - 0.66746275 - 0.25119891 1 -14.42369639 -# -Ga GTH-BP-q13 GTH-BP - 2 1 10 - 0.49000000 0 - 3 - 0.39614555 3 12.22933993 -7.15254431 2.02087227 - 12.52084398 -5.21786976 - 4.14155572 - 0.57682875 2 1.65710194 0.27257669 - -0.32251709 - 0.23837295 1 -16.19719645 -# -Ge GTH-BP-q4 GTH-BP - 2 2 - 0.54000000 0 - 3 - 0.42652691 3 7.46008807 -0.10148543 -1.79977798 - -2.79632198 4.64700676 - -3.68844727 - 0.57081829 2 0.83232240 0.67204801 - -0.79517793 - 0.80229340 1 0.20140599 -# -As GTH-BP-q5 GTH-BP - 2 3 - 0.52000000 0 - 3 - 0.45615688 3 5.51837021 0.17312741 -1.14220882 - -2.08130930 2.94917048 - -2.34083150 - 0.55642685 2 0.96871581 0.69251828 - -0.81939868 - 0.70085191 1 0.31310326 -# -Se GTH-BP-q6 GTH-BP - 2 4 - 0.51000000 0 - 3 - 0.43378134 3 6.42760223 -0.11666018 -1.25092543 - -1.88402272 3.22987558 - -2.56363426 - 0.47287696 2 2.19350862 0.46354749 - -0.54847679 - 0.61779280 1 0.45787624 -# -Br GTH-BP-q7 GTH-BP - 2 5 - 0.50000000 0 - 3 - 0.43844329 3 6.02809057 0.36950836 -1.26583607 - -2.53591576 3.26837467 - -2.59419197 - 0.45265302 2 2.45444938 0.55326441 - -0.65463128 - 0.57270080 1 0.53453193 -# -Kr GTH-BP-q8 GTH-BP - 2 6 - 0.50000000 0 - 3 - 0.42201160 3 6.43640090 0.55484448 -1.49019203 - -3.14009866 3.84765927 - -3.05398486 - 0.43381353 2 2.58759250 0.72129118 - -0.85344324 - 0.54760510 1 0.52878835 -# -Zr GTH-BP-q12 GTH-BP - 4 6 2 - 0.47000000 2 7.71710396 -1.87349588 - 3 - 0.26012850 2 23.33316266 -8.48756302 - 10.95739674 - 0.28909449 2 8.57471103 -5.33803887 - 6.31605277 - 0.57923104 2 0.03180631 0.27415481 - -0.31086233 -# -Ru GTH-BP-q16 GTH-BP - 3 6 7 - 0.43000000 2 14.95348689 -0.02426473 - 3 - 0.35723814 2 -1.36117090 5.92761103 - -7.65251293 - 0.36153743 2 -4.67111662 4.55280704 - -5.38695393 - 0.47093469 2 0.51873585 -2.29176040 - 2.59861204 -# -Te GTH-BP-q6 GTH-BP - 2 4 - 0.57500000 1 8.45045608 - 3 - 0.57841719 3 1.43632249 1.01620377 -0.52198665 - -2.16092478 1.34776374 - -1.06975431 - 0.60416533 2 0.67900355 0.42745229 - -0.50576837 - 0.80633893 1 0.35636810 -# -Cs GTH-BP-q1 - 1 - 1.20000000 0 - 3 - 1.15311277 3 0.93256439 0.00814108 -0.14921814 - -0.25321342 0.38527959 - -0.30580619 - 1.29745832 2 0.63229903 -0.43114835 - 0.51014161 - 1.01147944 1 -0.69777439 -# -Cs GTH-BP-q9 GTH-BP - 3 6 - 0.54000000 2 33.18925821 -2.80669630 - 4 - 0.44888547 2 -3.15382781 3.31288554 - -4.27691685 - 0.36087547 2 -5.24766705 3.25354824 - -3.84965020 - 0.76171895 1 0.18517971 - 0.33862935 1 -16.82118432 -# -################################################################################ -# -# HCTH120 functional -# -################################################################################ -# -H GTH-HCTH120-q1 GTH-HCTH120 - 1 - 0.20000000 2 -4.17956174 0.72571934 - 0 -# -C GTH-HCTH120-q4 GTH-HCTH120 - 2 2 - 0.33476327 2 -8.73799634 1.35592059 - 2 - 0.30224259 1 9.60562026 - 0.29150776 0 -# -N GTH-HCTH120-q5 GTH-HCTH120 - 2 3 - 0.28289705 2 -12.19488993 1.83989918 - 2 - 0.25526540 1 13.60420273 - 0.24618482 0 -# -O GTH-HCTH120-q6 GTH-HCTH120 - 2 4 - 0.24476117 2 -16.35853832 2.42680904 - 2 - 0.22092765 1 18.29885210 - 0.21259318 0 -# -F GTH-HCTH120-q7 GTH-HCTH120 - 2 5 - 0.21555878 2 -21.21402136 3.11524496 - 2 - 0.19472662 1 23.68789289 - 0.18667491 0 -# -P GTH-HCTH120-q5 GTH-HCTH120 - 2 3 - 0.43000000 1 -5.55967117 - 2 - 0.39982658 2 10.60103244 -3.26897992 - 4.22023493 - 0.45131904 1 2.95015425 -# -Ar GTH-HCTH120-q8 GTH-HCTH120 - 2 6 - 0.40000000 1 -7.01660399 - 2 - 0.31726372 2 17.43470209 -5.68655497 - 7.34131090 - 0.35199759 1 4.99753699 -# -################################################################################ -# -# HCTH407 functional -# -################################################################################ -# -H GTH-HCTH407-q1 GTH-HCTH407 - 1 - 0.20000000 2 -4.17855435 0.72595112 - 0 -# -C GTH-HCTH407-q4 GTH-HCTH407 - 2 2 - 0.33895449 2 -8.64070432 1.35762517 - 2 - 0.30236220 1 9.59681173 - 0.29159277 0 -# -N GTH-HCTH407-q5 GTH-HCTH407 - 2 3 - 0.28580927 2 -12.16723704 1.85814414 - 2 - 0.25533910 1 13.60665370 - 0.24645801 0 -# -O GTH-HCTH407-q6 GTH-HCTH407 - 2 4 - 0.24634413 2 -16.39807931 2.45634724 - 2 - 0.22101140 1 18.29754812 - 0.21441275 0 -# -################################################################################ -# -# PADE functional -# -################################################################################ -# -H GTH-PADE-q1 GTH-LDA-q1 GTH-PADE GTH-LDA - 1 - 0.20000000 2 -4.18023680 0.72507482 - 0 -# -He GTH-PADE-q2 GTH-LDA-q2 GTH-PADE GTH-LDA - 2 - 0.20000000 2 -9.11202340 1.69836797 - 0 -# -Li GTH-PADE-q1 GTH-LDA-q1 - 1 - 0.78755305 2 -1.89261247 0.28605968 - 2 - 0.66637518 1 1.85881111 - 1.07930561 1 -0.00589504 -# -Li GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA - 3 - 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 - 0 -# -Be GTH-PADE-q2 GTH-LDA-q2 - 2 - 0.73900865 2 -2.59295078 0.35483893 - 2 - 0.52879656 1 3.06166591 - 0.65815348 1 0.09246196 -# -Be GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA - 4 - 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943 - 0 -# -B GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA - 2 1 - 0.43392956 2 -5.57864173 0.80425145 - 2 - 0.37384326 1 6.23392822 - 0.36039317 0 -# -C GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA - 2 2 - 0.34883045 2 -8.51377110 1.22843203 - 2 - 0.30455321 1 9.52284179 - 0.23267730 0 -# -N GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA - 2 3 - 0.28917923 2 -12.23481988 1.76640728 - 2 - 0.25660487 1 13.55224272 - 0.27013369 0 -# -O GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA - 2 4 - 0.24762086 2 -16.58031797 2.39570092 - 2 - 0.22178614 1 18.26691718 - 0.25682890 0 -# -F GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA - 2 5 - 0.21852465 2 -21.30736112 3.07286942 - 2 - 0.19556721 1 23.58494211 - 0.17426832 0 -# -Ne GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA - 2 6 - 0.19000000 2 -27.69285182 4.00590585 - 2 - 0.17948804 2 28.50609828 0.41682800 - -1.07624528 - 0.21491271 1 -0.00008991 -# -Na GTH-PADE-q1 GTH-LDA-q1 - 1 - 0.88550938 1 -1.23886713 - 2 - 0.66110390 2 1.84727135 -0.22540903 - 0.58200362 - 0.85711928 1 0.47113258 -# -Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA - 3 6 - 0.24631780 2 -7.54559253 1.12599671 - 2 - 0.14125125 1 36.55698653 - 0.13966840 1 -10.39208332 -# -Mg GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA - 4 6 - 0.21094954 2 -19.41900751 2.87133099 - 2 - 0.14154696 1 40.31662629 - 0.10546902 1 -10.89111329 -# -Mg GTH-PADE-q2 GTH-LDA-q2 - 2 - 0.65181169 1 -2.86429746 - 2 - 0.55647814 2 2.97095712 -0.51508390 - 1.32994091 - 0.67756881 1 1.04988101 -# -Al GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA - 2 1 - 0.45000000 1 -8.49135116 - 2 - 0.46010427 2 5.08833953 -1.03784325 - 2.67969975 - 0.53674439 1 2.19343827 -# -Si GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA - 2 2 - 0.44000000 1 -7.33610297 - 2 - 0.42273813 2 5.90692831 -1.26189397 - 3.25819622 - 0.48427842 1 2.72701346 -# -P GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA - 2 3 - 0.43000000 1 -6.65421981 - 2 - 0.38980284 2 6.84213556 -1.49369090 - 3.85669332 - 0.44079585 1 3.28260592 -# -S GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA - 2 4 - 0.42000000 1 -6.55449184 - 2 - 0.36175665 2 7.90530250 -1.73188130 - 4.47169830 - 0.40528502 1 3.86657900 -# -Cl GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA - 2 5 - 0.41000000 1 -6.86475431 - 2 - 0.33820832 2 9.06223968 -1.96193036 - 5.06568240 - 0.37613709 1 4.46587640 -# -Ar GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31738081 2 10.24948699 -2.16984522 - 5.60251627 - 0.35161921 1 4.97880101 -# -K GTH-PADE-q1 GTH-LDA-q1 - 1 - 0.95000000 0 - 3 - 0.95536395 3 0.91461200 -0.11136800 -0.07324712 - 0.28755094 0.18912326 - -0.30022386 - 1.08641063 2 0.31546177 -0.02881726 - 0.06819410 - 0.72060608 1 -1.52951361 -# -K GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA - 3 6 - 0.40000000 2 -4.98934751 -0.75604821 - 2 - 0.29482550 2 11.23870466 -2.73733893 - 7.06777871 - 0.32235865 2 5.25670239 -0.39677748 - 0.93894690 -# -Ca GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA - 4 6 - 0.39000000 2 -4.92814602 -1.23285409 - 3 - 0.28190948 2 12.35233956 -2.96571964 - 7.65745518 - 0.31034528 2 5.72242348 -0.39028860 - 0.92359141 - 0.90433011 1 0.01680633 -# -Ca GTH-PADE-q2 GTH-LDA-q2 - 2 - 0.80000000 0 - 3 - 0.66973721 3 1.64501442 -0.59004546 0.07221571 - 1.52349082 -0.18646017 - 0.29599634 - 0.94647402 2 0.58547893 -0.05338365 - 0.12632878 - 0.52654998 1 -3.03232095 -# -Sc GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA - 4 6 1 - 0.38500000 2 7.42503638 -0.48985155 - 3 - 0.35970653 2 6.11958455 0.99282105 - -2.56345293 - 0.24323416 2 6.37661838 2.54239924 - -6.01641469 - 0.25294463 1 -8.02089177 -# -Sc GTH-PADE-q3 GTH-LDA-q3 - 2 0 1 - 0.75000000 0 - 3 - 0.59707941 3 1.83576833 -0.67169514 0.34607449 - 1.73430939 -0.89356049 - 1.41848330 - 0.84799438 2 0.78412669 -0.10426371 - 0.24673297 - 0.45465318 1 -3.85924078 -# -Ti GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA - 4 6 2 - 0.38000000 2 7.54878947 -0.58837666 - 3 - 0.33423466 2 6.92573970 1.21689330 - -3.14200499 - 0.24241582 2 5.07908650 2.65559321 - -6.28428053 - 0.24294750 1 -9.12589591 -# -Ti GTH-PADE-q4 GTH-LDA-q4 - 2 0 2 - 0.72000000 0 - 3 - 0.52841076 3 1.86661330 -0.55779994 0.89250253 - 1.44023325 -2.30443161 - 3.65817177 - 0.79114554 2 0.96791577 -0.11016023 - 0.26068669 - 0.40871178 1 -4.82645635 -# -V GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA - 4 6 3 - 0.37500000 2 4.94129058 -0.09644336 - 3 - 0.32665112 2 7.65939048 1.50745391 - -3.89222925 - 0.24640748 2 4.25623049 2.51062024 - -5.94121187 - 0.24079150 1 -8.82851757 -# -V GTH-PADE-q5 GTH-LDA-q5 - 2 0 3 - 0.69000000 0 - 3 - 0.51470421 3 2.20866978 -0.73461318 0.75055919 - 1.89676307 -1.93793550 - 3.07637723 - 0.74350381 2 1.11575121 -0.12113126 - 0.28664887 - 0.37488959 1 -5.84163317 -# -Cr GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA - 3 6 5 - 0.37000000 2 5.11336166 -0.64681932 - 3 - 0.30601140 2 8.61783515 1.60252229 - -4.13769475 - 0.24108964 2 3.16158758 2.12679104 - -5.03290619 - 0.21957702 1 -11.15786828 -# -Cr GTH-PADE-q6 GTH-LDA-q6 - 1 0 5 - 0.66000000 0 - 3 - 0.49857767 3 2.40075556 -0.80261251 0.72025801 - 2.07233658 -1.85969818 - 2.95217934 - 0.71976824 2 1.14555658 -0.11757619 - 0.27823604 - 0.35434060 1 -6.61587832 -# -Mn GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA - 4 6 5 - 0.36500000 2 6.74868332 -0.57656900 - 3 - 0.28075266 2 9.37953150 2.15929667 - -5.57528002 - 0.25453567 2 0.37117568 1.78710271 - -4.22905690 - 0.22142210 1 -12.11538453 -# -Mn GTH-PADE-q7 GTH-LDA-q7 - 2 0 5 - 0.64000000 0 - 3 - 0.48124608 3 2.79903057 -0.96286281 0.62594958 - 2.48610107 -1.61619487 - 2.56562982 - 0.66930432 2 1.36877564 -0.13385695 - 0.31676337 - 0.32776314 1 -7.99541784 -# -Fe GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA - 4 6 6 - 0.36000000 2 5.39250667 -0.03006638 - 3 - 0.26926810 2 10.19372276 2.64717717 - -6.83498206 - 0.24768563 2 0.14561261 2.21217195 - -5.23495429 - 0.22302105 1 -12.02694100 -# -Fe GTH-PADE-q8 GTH-LDA-q8 - 2 0 6 - 0.61000000 0 - 3 - 0.45448200 3 3.01664046 -1.00040646 0.79478164 - 2.58303836 -2.05211737 - 3.25763534 - 0.63890282 2 1.49964199 -0.13812935 - 0.32687369 - 0.30873177 1 -9.14535371 -# -Co GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA - 4 6 7 - 0.35500000 2 3.41839094 0.48207820 - 3 - 0.25914047 2 11.19522589 3.03867482 - -7.84582466 - 0.25142451 2 -0.55146375 1.96043558 - -4.63923731 - 0.22166454 1 -12.07535366 -# -Co GTH-PADE-q9 GTH-LDA-q9 - 2 0 7 - 0.58000000 0 - 3 - 0.44045735 3 3.33497825 -1.11276628 0.75413362 - 2.87315017 -1.94716465 - 3.09102805 - 0.61004847 2 1.63400481 -0.15047260 - 0.35608316 - 0.29166058 1 -10.35880017 -# -Ni GTH-PADE-q10 GTH-LDA-q10 - 2 0 8 - 0.56000000 0 - 3 - 0.42539870 3 3.61965071 -1.19635099 0.74622158 - 3.08896496 -1.92673583 - 3.05859831 - 0.58408076 2 1.74222007 -0.16325873 - 0.38634067 - 0.27811348 1 -11.60842823 -# -Ni GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA - 4 6 8 - 0.35000000 2 3.61031072 0.44963832 - 3 - 0.24510489 2 12.16113071 3.51625420 - -9.07892931 - 0.23474136 2 -0.82062357 2.54774737 - -6.02907069 - 0.21494950 1 -13.39506212 -# -Cu GTH-PADE-q1 GTH-LDA-q1 - 1 - 0.58000000 0 - 3 - 0.84328288 3 0.97578662 0.31838619 -0.03250652 - -0.82206962 0.08393147 - -0.13323707 - 1.08954266 2 0.02457986 0.10522210 - -0.24900093 - 1.29160225 1 -0.06529209 -# -Cu GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA - 1 0 10 - 0.53000000 0 - 3 - 0.42373431 3 3.88805001 -1.26901549 0.55872509 - 3.27658391 -1.44262198 - 2.29009139 - 0.57217697 2 1.75127242 -0.15844220 - 0.37494269 - 0.26614275 1 -12.67695749 -# -Cu GTH-PADE-q19 GTH-LDA-q19 - 3 6 10 - 0.34500000 2 0.38158866 1.38680111 - 3 - 0.25131927 2 0.03400360 11.19862293 - -14.45736004 - 0.22038147 2 -14.27160096 16.04403507 - -18.98355830 - 0.21773897 1 -12.50830997 -# -Zn GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA - 2 0 10 - 0.51000000 0 - 3 - 0.40086620 3 4.27870973 -1.40486350 0.69522313 - 3.62734196 -1.79505840 - 2.84956686 - 0.53961806 2 2.02388400 -0.18244417 - 0.43174171 - 0.25215059 1 -14.33836841 -# -Zn GTH-PADE-q2 GTH-LDA-q2 - 2 - 0.57000000 0 - 3 - 0.64071219 3 2.08855724 0.08453570 -0.22965773 - -0.21827024 0.59297371 - -0.94131659 - 0.96760483 2 0.16354600 0.09596150 - -0.22708635 - 1.33035200 1 0.01048578 -# -Zn GTH-PADE-q20 GTH-LDA-q20 - 4 6 10 - 0.34000000 2 -0.62164886 1.27422289 - 3 - 0.23892824 2 0.30844368 12.35877752 - -15.95511318 - 0.23960139 2 -9.43744220 8.39596370 - -9.93423822 - 0.20656246 1 -14.03217427 -# -Ga GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA - 2 1 10 - 0.49000000 0 - 3 - 0.39530156 3 12.45703651 -7.08541671 1.84712738 - 12.15158654 -4.76926238 - 3.78548466 - 0.58085441 2 1.57898606 0.32869270 - -0.38891444 - 0.23908100 1 -16.13575103 -# -Ga GTH-PADE-q3 GTH-LDA-q3 - 2 1 - 0.56000000 0 - 3 - 0.61079074 3 2.36932516 0.09644314 -0.13462450 - -0.24901512 0.34759896 - -0.55179624 - 0.70459583 2 0.74630529 0.21683799 - -0.51313234 - 0.98257967 1 0.07543656 -# -Ge GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA - 2 2 - 0.54000000 0 - 3 - 0.49374254 3 3.82689099 -0.42611775 -0.32795553 - 1.10023129 0.84677753 - -1.34421765 - 0.60106438 2 1.36251781 0.26511216 - -0.62736987 - 0.78836851 1 0.19120485 -# -As GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA - 2 3 - 0.52000000 0 - 3 - 0.45640025 3 4.56076106 -0.65545935 -0.33517391 - 1.69238876 0.86541531 - -1.37380421 - 0.55056168 2 1.81224664 0.27329186 - -0.64672658 - 0.68528272 1 0.31237276 -# -Se GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA - 2 4 - 0.51000000 0 - 3 - 0.43253108 3 5.14513084 -0.79473967 -0.33405137 - 2.05200900 0.86251693 - -1.36920317 - 0.47247252 2 2.85880607 0.24960384 - -0.59067050 - 0.61342013 1 0.43482888 -# -Br GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA - 2 5 - 0.50000000 0 - 3 - 0.42820734 3 5.39883713 -0.70499608 -0.32301656 - 1.82029205 0.83402517 - -1.32397392 - 0.45532308 2 3.10882269 0.26715405 - -0.63220188 - 0.55784727 1 0.55590294 -# -Kr GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA - 2 6 - 0.50000000 0 - 3 - 0.41075893 3 5.91119429 -0.76196004 -0.35573234 - 1.96737236 0.91849694 - -1.45806869 - 0.43025641 2 3.52435692 0.29208431 - -0.69119763 - 0.51712005 1 0.62922850 -# -Rb GTH-PADE-q1 GTH-LDA-q1 - 1 - 1.09620685 2 0.84733274 -0.74812032 - 3 - 0.95569909 3 0.88746022 -0.34976454 -0.00164684 - 0.90308815 0.00425212 - -0.00675003 - 1.15668058 2 0.46173448 -0.14203355 - 0.33611273 - 0.66432256 1 -1.36293829 -# -Rb GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA - 3 6 - 0.49000000 2 4.50415106 -0.74101810 - 3 - 0.28230077 2 9.53632920 -3.67415744 - 9.48663373 - 0.30188614 2 2.20959243 -2.31371511 - 5.47524928 - 0.51489528 1 0.44937574 -# -Sr GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA - 4 6 - 0.48000000 2 5.57145509 -1.07996304 - 3 - 0.27544056 2 9.99513531 -3.61608019 - 9.33667892 - 0.30224313 2 3.16912572 -1.71111259 - 4.04923144 - 0.50204544 1 0.43872821 -# -Sr GTH-PADE-q2 GTH-LDA-q2 - 2 - 1.01000000 2 0.68474888 -0.06212465 - 3 - 0.83756431 3 1.20039504 -0.35889978 -0.07706135 - 0.92667525 0.19897155 - -0.31585755 - 1.17417825 2 0.43998339 -0.00771915 - 0.01826685 - 0.74317548 1 -1.38699026 -# -Y GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA - 4 6 1 - 0.47500000 2 6.89262113 -1.44841137 - 3 - 0.25929613 2 11.06849407 -4.05874563 - 10.47963616 - 0.28851147 2 3.01907548 -1.80967899 - 4.28248210 - 0.50364209 2 0.33991901 -0.00795600 - 0.01804251 -# -Y GTH-PADE-q3 GTH-LDA-q3 - 2 0 1 - 0.90000000 1 -0.34389132 - 3 - 0.78245699 3 1.52065466 -0.57489340 -0.04611453 - 1.48436836 0.11906721 - -0.18901334 - 0.94986375 2 0.78095000 -0.15582064 - 0.36873894 - 0.65385060 2 -1.25692979 0.03323415 - -0.07536797 -# -Zr GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA - 4 6 2 - 0.47000000 2 6.34261837 -1.73217100 - 3 - 0.26250960 2 11.10177456 -3.71411720 - 9.58980939 - 0.28881376 2 3.44681955 -1.78708731 - 4.22902044 - 0.58825239 2 0.33463695 0.08621617 - -0.19551990 -# -Zr GTH-PADE-q4 GTH-LDA-q4 - 2 0 2 - 0.75000000 1 -0.78261098 - 3 - 0.64999821 3 1.73987747 -0.92494916 0.29407499 - 2.38820846 -0.75929835 - 1.20534876 - 0.87440769 2 1.01829381 -0.22321509 - 0.52822332 - 0.63066761 2 -1.17391057 -0.09356197 - 0.21217861 -# -Nb GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA - 3 6 4 - 0.46000000 2 13.50539360 0.75243372 - 3 - 0.39370802 2 3.22202457 1.78131738 - -4.59934171 - 0.40362557 2 -0.82203677 0.94968536 - -2.24736575 - 0.51364405 2 -1.48984771 -0.36326930 - 0.82381733 -# -Nb GTH-PADE-q5 GTH-LDA-q5 - 1 0 4 - 0.72400000 1 4.02105754 - 3 - 0.69970828 2 1.53265135 -0.55316427 - 1.42826399 - 0.84667164 2 0.60967518 -0.25218878 - 0.59678759 - 0.51607226 2 -2.69682993 0.74741000 - -1.69496657 -# -Mo GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA - 3 6 5 - 0.43000000 2 16.23745228 1.49653613 - 3 - 0.37625527 2 3.36242551 2.04852792 - -5.28927635 - 0.36173435 2 -0.37957075 1.71892268 - -4.06771350 - 0.52582812 2 -1.54321130 -0.47376044 - 1.07438769 -# -Mo GTH-PADE-q6 GTH-LDA-q6 - 1 0 5 - 0.69900000 1 7.99586821 - 3 - 0.67812595 2 1.28960728 -0.38656751 - 0.99811301 - 0.80077140 2 0.30141226 -0.31338933 - 0.74161451 - 0.45338393 2 -2.80970771 3.00775463 - -6.82094635 -# -Tc GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA - 3 6 6 - 0.43000001 2 14.91001129 1.04638147 - 3 - 0.36972111 2 3.91740844 2.04044213 - -5.26839892 - 0.35777235 2 -0.27000007 1.57949660 - -3.73777116 - 0.51048733 2 -1.58670910 -0.49930056 - 1.13230724 -# -Tc GTH-PADE-q7 GTH-LDA-q7 - 1 0 6 - 0.67300000 1 13.31538067 - 3 - 0.67761188 2 0.81921767 -0.13495786 - 0.34845968 - 0.78427538 2 0.02867266 -0.27820911 - 0.65836292 - 0.51988975 2 -5.98422427 -0.31829379 - 0.72182246 -# -Ru GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA - 3 6 7 - 0.43000000 2 13.58257130 0.59622675 - 3 - 0.36408374 2 4.48063220 2.04055059 - -5.26867898 - 0.36405317 2 -0.32037214 1.29296495 - -3.05971353 - 0.49585036 2 -1.59787017 -0.51393501 - 1.16549505 -# -Ru GTH-PADE-q8 GTH-LDA-q8 - 1 0 7 - 0.64721429 1 8.68772333 - 3 - 0.62565612 2 1.63786602 -0.51484914 - 1.32933477 - 0.74642487 2 0.63901157 -0.27483407 - 0.65037612 - 0.44035802 2 -4.88336495 1.35098513 - -3.06374629 -# -Rh GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA - 3 6 8 - 0.42000000 2 15.22501231 0.41591145 - 3 - 0.35005185 2 4.71529244 2.24847003 - -5.80552464 - 0.35025339 2 -0.50469386 1.42536937 - -3.37303956 - 0.49694980 2 -1.68559431 -0.61192127 - 1.38770701 -# -Rh GTH-PADE-q9 GTH-LDA-q9 - 1 0 8 - 0.62142857 1 5.39796233 - 3 - 0.59807881 2 2.24211131 -0.83330981 - 2.15159669 - 0.70958567 2 1.15527830 -0.29785195 - 0.70484635 - 0.36920687 2 -1.05305819 4.81701344 - -10.92395969 -# -Pd GTH-PADE-q10 GTH-LDA-q10 - 0 0 10 - 0.59600000 1 5.20966476 - 3 - 0.58220422 2 2.41107608 -0.89811395 - 2.31892024 - 0.68878713 2 1.22725330 -0.32032214 - 0.75802053 - 0.44283523 2 -4.37713124 -0.18223540 - 0.41327105 -# -Pd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA - 2 6 10 - 0.41000000 2 15.72025922 0.14076508 - 3 - 0.34215063 2 5.17768606 2.26678707 - -5.85281906 - 0.34311064 2 -0.37256076 1.37706395 - -3.25872809 - 0.49491624 2 -1.60827298 -0.63789470 - 1.44660922 -# -Ag GTH-PADE-q1 GTH-LDA-q1 - 1 - 0.65000000 1 -2.37606096 - 3 - 1.01270456 3 0.89793134 0.28982424 0.00726736 - -0.74832297 -0.01876424 - 0.02978730 - 1.23584202 2 0.13008068 0.11726324 - -0.27749548 - 1.01615913 1 -0.03884235 -# -Ag GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA - 1 0 10 - 0.57000000 1 1.01705324 - 3 - 0.49890039 3 2.99028401 -1.51526425 0.53817162 - 3.91239548 -1.38955314 - 2.20584723 - 0.63000853 2 1.81396786 -0.55123072 - 1.30444997 - 0.38765955 2 -3.42007573 0.44975502 - -1.01994852 -# -Ag GTH-PADE-q19 GTH-LDA-q19 - 3 6 10 - 0.40000000 2 26.10213544 -5.21734352 - 3 - 0.30814467 2 1.55692822 3.68811443 - -4.76133525 - 0.42100419 2 0.24550848 -0.89060050 - 1.05377272 - 0.44722234 2 1.87011922 -3.09368795 - 3.50791241 -# -Cd GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA - 2 0 10 - 0.55000000 1 2.38271306 - 3 - 0.49150479 3 3.20793247 -1.60378823 0.38651363 - 4.14096341 -0.99797390 - 1.58423446 - 0.59856481 2 1.94014994 -0.64058146 - 1.51589242 - 0.37787436 2 -4.19007193 0.33960669 - -0.77015558 -# -Cd GTH-PADE-q2 GTH-LDA-q2 - 2 - 0.62500000 1 -1.79683799 - 3 - 0.82846467 3 1.48529241 0.16450606 -0.09953846 - -0.42475283 0.25700719 - -0.40798627 - 0.97287254 2 0.46920843 0.18936149 - -0.44811107 - 1.24094900 1 0.06541164 -# -In GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA - 2 1 10 - 0.53000000 1 2.39540385 - 3 - 0.47408054 3 3.55441064 -1.84126870 0.38183068 - 4.75413535 -0.98588258 - 1.56504008 - 0.55981945 2 2.22366425 -0.86006177 - 2.03527762 - 0.36048751 2 -4.56641372 0.34120718 - -0.77378515 -# -In GTH-PADE-q3 GTH-LDA-q3 - 2 1 - 0.61000000 1 2.86577676 - 3 - 0.77060197 3 1.25619360 0.15385620 -0.06790534 - -0.39725499 0.17533083 - -0.27832906 - 0.85813160 2 0.49445864 0.16091263 - -0.38078878 - 1.08869090 1 0.12920778 -# -Sn GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA - 2 2 - 0.60500000 1 4.61091234 - 3 - 0.66354369 3 1.64879146 0.05498623 -0.14066273 - -0.14197384 0.36318961 - -0.57654563 - 0.74586492 2 0.76935544 0.18807652 - -0.44507028 - 0.94445897 1 0.22511508 -# -Sb GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA - 2 3 - 0.59000000 1 6.68022783 - 3 - 0.59768356 3 1.95147672 -0.01453812 -0.19191821 - 0.03753727 0.49553069 - -0.78663058 - 0.67212205 2 0.97031285 0.19722998 - -0.46673132 - 0.85655729 1 0.30010262 -# -Te GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA - 2 4 - 0.57500000 1 9.38708481 - 3 - 0.55645602 3 2.04689031 0.01136047 -0.21497109 - -0.02933260 0.55505297 - -0.88111927 - 0.61526187 2 1.03347754 0.20333245 - -0.48117240 - 0.80510072 1 0.31741073 -# -I GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA - 2 5 - 0.56000000 1 14.66182521 - 3 - 0.55283008 3 1.33805374 0.32333643 -0.11404312 - -0.83485108 0.29445806 - -0.46743768 - 0.56225147 2 0.67449617 0.24415947 - -0.57778676 - 0.79432495 1 0.22434543 -# -Xe GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA - 2 6 - 0.56000000 1 12.73427972 - 3 - 0.50737118 3 2.23645069 0.15629453 -0.27630331 - -0.40355073 0.71341207 - -1.13250655 - 0.54102371 2 1.13004299 0.31810091 - -0.75276413 - 0.72982111 1 0.28013078 -# -Cs GTH-PADE-q1 GTH-LDA-q1 - 1 - 1.20000000 0 - 3 - 1.22473727 3 0.61152657 -0.09288578 -0.07173455 - 0.23983005 0.18521782 - -0.29402418 - 1.28047759 2 0.24489277 -0.09604275 - 0.22727863 - 1.10752212 1 -0.54216260 -# -Cs GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA - 3 6 - 0.54000000 2 35.23443810 -3.31807009 - 4 - 0.45682103 2 -0.28237849 1.07705949 - -2.78095565 - 0.36246700 2 -2.69673321 0.96809883 - -2.29093996 - 0.76146205 1 0.18375440 - 0.33350703 1 -17.94825944 -# -Ba GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA - 4 6 - 0.54000000 2 24.47865325 -2.50084994 - 4 - 0.51477613 2 1.04672903 0.37847454 - -0.97721707 - 0.37519011 2 -0.20243912 -0.28749217 - 0.68033065 - 0.66540319 1 0.37841850 - 0.30492043 1 -18.79520777 -# -Ba GTH-PADE-q2 GTH-LDA-q2 - 2 - 1.20000000 0 - 3 - 1.01618684 3 0.92259259 -0.29570030 -0.08135711 - 0.76349489 0.21006316 - -0.33346493 - 1.24987991 2 0.44716820 -0.06384326 - 0.15108073 - 0.93715823 1 -0.71893382 -# -La GTH-PADE-q11 GTH-LDA-q11 - 4 6 1 - 0.53500000 2 19.90930823 -1.47483023 - 4 - 0.55177542 2 1.29327192 0.43447877 - -1.12181937 - 0.47630806 3 1.17252682 0.35023609 0.00887640 - -0.82880986 -0.02100539 - 0.02985728 - 0.62667220 1 0.32837704 - 0.29931017 1 -18.26943896 -# -Ce GTH-PADE-q12 GTH-LDA-q12 - 4 6 1 1 - 0.53500000 2 18.26801534 -0.63048034 - 4 - 0.52642558 2 -0.68453554 1.78656499 - -2.30644548 - 0.49085089 2 -1.02722427 1.53667473 - -1.81821806 - 0.69222809 1 0.06340682 - 0.30390134 1 -17.54564801 -# -Pr GTH-PADE-q13 GTH-LDA-q13 - 4 6 0 3 - 0.53208333 2 18.42473909 -0.65766893 - 4 - 0.52684996 2 1.01262106 0.66537143 - -1.71798165 - 0.45889736 2 1.11706004 0.78265878 - -1.85210872 - 0.74760989 1 0.01757109 - 0.30077296 1 -17.89711891 -# -Nd GTH-PADE-q14 GTH-LDA-q14 - 4 6 0 4 - 0.52916670 2 17.81503043 -0.59479767 - 4 - 0.50299986 2 1.52910988 0.83413680 - -2.15373194 - 0.46701290 2 0.72155346 0.69619548 - -1.64749920 - 0.32528958 1 -0.54324017 - 0.29474281 1 -18.52022760 -# -Pm GTH-PADE-q15 GTH-LDA-q15 - 4 6 0 5 - 0.52625000 2 18.25172292 -0.49210744 - 4 - 0.48987856 2 1.30897757 0.97124774 - -2.50775088 - 0.47226016 2 0.16051238 0.66146221 - -1.56530527 - 0.47370914 1 -0.42995241 - 0.29152653 1 -19.30505668 -# -Sm GTH-PADE-q16 GTH-LDA-q16 - 4 6 0 6 - 0.52333337 2 17.20679172 -0.53280292 - 4 - 0.47967676 2 1.72363519 1.02996853 - -2.65936731 - 0.49059775 2 -0.08240311 0.46948681 - -1.11100858 - 0.47084026 1 -0.41063034 - 0.28404049 1 -19.98429201 -# -Eu GTH-PADE-q17 GTH-LDA-q17 - 4 6 0 7 - 0.52041668 2 17.37351625 -0.64846778 - 4 - 0.46904261 2 1.76363790 1.12972280 - -2.91693172 - 0.44590722 2 0.51804594 0.90228057 - -2.13518554 - 0.49003840 1 -0.42611996 - 0.27840129 1 -20.94652763 -# -Gd GTH-PADE-q18 GTH-LDA-q18 - 4 6 0 8 - 0.51750004 2 17.51255640 -0.71953420 - 4 - 0.46201372 2 1.55185591 1.18850339 - -3.06870256 - 0.45695327 2 -0.05834713 0.71741382 - -1.69771095 - 0.48236813 1 -0.56260077 - 0.27338980 1 -21.92349011 -# -Tb GTH-PADE-q19 GTH-LDA-q19 - 4 6 0 9 - 0.51458335 2 17.60361623 -0.82808004 - 4 - 0.44869439 2 1.71848088 1.33046245 - -3.43523929 - 0.42422013 2 0.56239978 1.17553634 - -2.78182671 - 0.48280866 1 -0.62580219 - 0.26825995 1 -22.91169709 -# -Dy GTH-PADE-q20 GTH-LDA-q20 - 4 6 0 10 - 0.51166666 2 16.99433138 -0.95529792 - 4 - 0.44059045 2 1.94031950 1.37870375 - -3.55979777 - 0.43464206 2 0.01431536 0.86469335 - -2.04623793 - 0.46722880 1 -0.66892417 - 0.26167045 1 -23.92235817 -# -Ho GTH-PADE-q21 GTH-LDA-q21 - 4 6 0 11 - 0.50875002 2 16.78157003 -1.17351448 - 4 - 0.43221176 2 2.05279689 1.42314101 - -3.67453429 - 0.42013792 2 0.25329464 0.99529117 - -2.35528878 - 0.44713057 1 -0.74286267 - 0.25499226 1 -25.19721081 -# -Er GTH-PADE-q22 GTH-LDA-q22 - 4 6 0 12 - 0.50583333 2 17.10529281 -1.43095318 - 4 - 0.41994801 2 2.14450257 1.54307528 - -3.98420323 - 0.41445530 2 0.05408736 0.96959342 - -2.29447680 - 0.41838497 1 -0.99900632 - 0.24912591 1 -26.69680936 -# -Tm GTH-PADE-q23 GTH-LDA-q23 - 4 6 0 13 - 0.50291669 2 17.24729254 -1.62769708 - 4 - 0.41337286 2 1.94719583 1.59627195 - -4.12155644 - 0.40992301 2 -0.09449281 0.93984837 - -2.22408718 - 0.39287009 1 -1.35330770 - 0.24391696 1 -28.10415875 -# -Yb GTH-PADE-q24 GTH-LDA-q24 - 4 6 0 14 - 0.50000000 2 17.35714421 -1.77391642 - 4 - 0.40230918 2 2.12077095 1.86019003 - -4.80298999 - 0.41435774 2 -0.92321216 0.70931244 - -1.67853959 - 0.44402468 1 -0.88996733 - 0.23829829 1 -29.93285367 -# -Lu GTH-PADE-q25 GTH-LDA-q25 - 4 6 1 14 - 0.49700000 2 17.03705292 -1.66161023 - 4 - 0.39120615 2 2.18467779 2.10393860 - -5.43234610 - 0.39389567 2 -0.71981878 1.15101512 - -2.72379890 - 0.43651827 1 -1.17324513 - 0.23262926 1 -31.85226177 -# -Hf GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA - 4 6 2 - 0.56000000 2 5.13480056 0.52919062 - 3 - 0.42281035 3 2.56444209 2.32910852 0.27075363 - -6.01373234 -0.69908286 - 1.10975964 - 0.47268130 2 -1.02527490 0.79129612 - -1.87254839 - 0.42638752 2 1.45936326 2.32948018 - -5.28276448 -# -Ta GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA - 4 6 3 - 0.55000000 2 4.54623627 0.77942234 - 3 - 0.42185350 3 2.70813558 2.24282880 0.23120613 - -5.79095906 -0.59697167 - 0.94766314 - 0.46134516 2 -0.72485277 0.93609767 - -2.21521141 - 0.41099434 2 1.34849472 2.37542018 - -5.38694662 -# -Ta GTH-PADE-q5 GTH-LDA-q5 - 2 0 3 - 0.74400000 1 3.62311645 - 3 - 0.58180113 2 2.00533833 -1.17236605 - 3.02703613 - 0.77064628 2 0.51856664 -0.50091380 - 1.18537841 - 0.53436996 2 -2.20220040 0.73493457 - -1.66667495 -# -W GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA - 4 6 4 - 0.54000000 2 4.80025094 0.90154434 - 3 - 0.41856963 3 2.69220433 2.33255747 0.29723855 - -6.02263750 -0.76746663 - 1.21831550 - 0.44955492 2 -0.70208426 1.03602407 - -2.45168043 - 0.39960167 2 1.17743638 2.44891670 - -5.55362106 -# -W GTH-PADE-q6 GTH-LDA-q6 - 2 0 4 - 0.71900000 1 4.05844991 - 3 - 0.58246289 2 2.16116556 -1.06177835 - 2.74149991 - 0.74230741 2 0.60097339 -0.54932611 - 1.29994284 - 0.53495887 2 -2.51706347 0.34797654 - -0.78913661 -# -Re GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA - 4 6 5 - 0.53000000 2 5.59266028 0.94395680 - 3 - 0.40325199 3 2.76072043 2.47732079 0.21194880 - -6.39641476 -0.54724946 - 0.86873158 - 0.44095069 2 -0.90054631 1.06118049 - -2.51121137 - 0.39039544 2 0.87525142 2.50135628 - -5.67254285 -# -Re GTH-PADE-q7 GTH-LDA-q7 - 2 0 5 - 0.69300000 1 8.18081618 - 3 - 0.50981621 2 2.26937936 -1.36659354 - 3.52852934 - 0.74583906 2 0.49669329 -0.39123421 - 0.92582911 - 0.50095420 2 -3.68962967 0.83544051 - -1.89460099 -# -Os GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA - 4 6 6 - 0.52000000 2 5.61307299 0.92195476 - 3 - 0.41057830 3 2.78575826 2.59185074 0.54822025 - -6.69212983 -1.41549860 - 2.24703437 - 0.42239546 2 -0.59000550 1.27547446 - -3.01832347 - 0.38025200 2 0.88013282 2.52796761 - -5.73289168 -# -Os GTH-PADE-q8 GTH-LDA-q8 - 2 0 6 - 0.66700000 1 9.44045936 - 3 - 0.51030708 2 2.40236688 -1.17998407 - 3.04670577 - 0.71755329 2 0.49952321 -0.44509384 - 1.05328427 - 0.48758605 2 -4.14203471 0.73468110 - -1.66610013 -# -Ir GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA - 4 6 7 - 0.51000000 2 4.90450946 1.31378645 - 3 - 0.40446887 3 3.24327835 2.83328456 0.72142882 - -7.31550927 -1.86272120 - 2.95697824 - 0.41142571 2 -0.38057445 1.48088044 - -3.50440273 - 0.37642813 2 0.75431547 2.59088743 - -5.87558042 -# -Ir GTH-PADE-q9 GTH-LDA-q9 - 2 0 7 - 0.64100000 1 10.72001591 - 3 - 0.50996044 2 2.44599887 -1.08871009 - 2.81103736 - 0.68497052 2 0.46179182 -0.55134721 - 1.30472563 - 0.47174528 2 -4.54548411 0.72115617 - -1.63542847 -# -Pt GTH-PADE-q10 GTH-LDA-q10 - 1 0 9 - 0.61600000 1 11.02741707 - 3 - 0.52013211 2 2.44743006 -1.02260695 - 2.64035978 - 0.65897566 2 0.40845297 -0.69628711 - 1.64771604 - 0.45124318 2 -4.55229454 0.92706936 - -2.10239568 -# -Pt GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA - 3 6 9 - 0.50000000 2 5.44583159 1.15638204 - 3 - 0.40994150 3 2.99436565 2.88489700 1.03520925 - -7.44877202 -2.67289879 - 4.24309529 - 0.39865199 2 -0.22518140 1.59606293 - -3.77697426 - 0.36796397 2 0.63206655 2.53790667 - -5.75543134 -# -Au GTH-PADE-q1 GTH-LDA-q1 - 1 - 0.65000000 2 -1.96371223 -1.69812291 - 2 - 0.91930757 3 1.53959915 0.18155717 -0.19323771 - -0.46877861 0.49893761 - -0.79203890 - 1.14035080 3 0.47122943 0.21024829 -0.06235978 - -0.49753827 0.14757016 - -0.20975780 -# -Au GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA - 1 0 10 - 0.59000000 1 11.60442790 - 3 - 0.52117975 2 2.53861359 -1.04613664 - 2.70111320 - 0.63061306 2 0.39485270 -0.86959213 - 2.05783056 - 0.44070643 2 -4.71906966 0.72777081 - -1.65042907 -# -Au GTH-PADE-q19 GTH-LDA-q19 - 3 6 10 - 0.49000000 2 9.07322639 -0.34013367 - 3 - 0.28803780 3 -5.90182040 26.42537412 -15.50837777 - -59.33938963 40.04245923 - -31.78271670 - 0.35586747 2 -7.08858659 8.19796427 - -9.69996213 - 0.33386175 2 -8.82572349 9.56535285 - -10.84609065 -# -Hg GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA - 2 0 10 - 0.57000000 1 2.13457183 - 3 - 0.52180188 2 3.29392021 -1.80519780 - 4.66100069 - 0.62164790 2 2.10096040 -0.71415047 - 1.68998846 - 0.40189401 2 -1.66988578 1.09060737 - -2.47326503 -# -Hg GTH-PADE-q2 GTH-LDA-q2 - 2 - 0.64000000 1 -3.29632880 - 3 - 0.81210780 3 1.76504143 0.18053035 -0.19516558 - -0.46612737 0.50391537 - -0.79994085 - 1.05371378 2 0.47405588 0.22473320 - -0.53181582 - 1.10000000 1 0.12063831 -# -Tl GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA - 2 1 10 - 0.55000000 1 7.30188582 - 3 - 0.50242266 2 3.32656022 -1.68141322 - 4.34139027 - 0.57201594 2 1.27280729 -1.26443781 - 2.99220598 - 0.39318504 2 -3.20065227 1.32653373 - -3.00829573 -# -Tl GTH-PADE-q3 GTH-LDA-q3 - 2 1 - 0.63000000 1 -1.23584552 - 3 - 0.75400547 3 1.87576571 0.11761462 -0.19062668 - -0.30367964 0.49219597 - -0.78133689 - 0.90374170 2 0.75966830 0.24793467 - -0.58672051 - 1.06351212 1 0.24761396 -# -Pb GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA - 2 2 - 0.61750000 1 0.75314257 - 3 - 0.70525860 3 1.97992741 0.06388872 -0.19665860 - -0.16495996 0.50777033 - -0.80606040 - 0.84664106 2 0.86442030 0.22860106 - -0.54096885 - 0.97193857 1 0.37496708 -# -Bi GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA - 2 3 - 0.60500000 1 6.67943714 - 3 - 0.67885795 3 1.37763378 0.19895396 -0.11491910 - -0.51369691 0.29671983 - -0.47102813 - 0.79867267 2 0.65557809 0.17026993 - -0.40293219 - 0.93468255 1 0.37847579 -# -Po GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA - 2 4 - 0.59250000 1 10.41173070 - 3 - 0.64794961 3 1.14420296 0.28499406 -0.08280174 - -0.73585149 0.21379318 - -0.33938616 - 0.74894708 2 0.59456184 0.14942108 - -0.35359482 - 0.88046840 1 0.43323228 -# -At GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA - 2 5 - 0.58000000 1 13.52041116 - 3 - 0.62782694 3 0.94555652 0.37409257 -0.04645981 - -0.96590285 0.11995872 - -0.19042856 - 0.70982320 2 0.52707805 0.13472635 - -0.31882073 - 0.83836499 1 0.46894787 -# -Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA - 2 6 - 0.57000000 1 14.62918461 - 3 - 0.61518195 3 0.98183224 0.40238854 -0.02938821 - -1.03896274 0.07588004 - -0.12045584 - 0.67669721 2 0.61227859 0.14541822 - -0.34412231 - 0.78833715 1 0.55774596 -# -################################################################################ -# -# PBE functional -# -################################################################################ -# -H GTH-PBE-q1 GTH-PBE - 1 - 0.20000000 2 -4.17890044 0.72446331 - 0 -# -He GTH-PBE-q2 GTH-PBE - 2 - 0.20000000 2 -9.12214383 1.70270770 - 0 -# -Li GTH-PBE-q3 GTH-PBE - 3 - 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 - 0 -# -Be GTH-PBE-q4 GTH-PBE - 4 - 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 - 0 -# -B GTH-PBE-q3 GTH-PBE - 2 1 - 0.41899145 2 -5.85946171 0.90375643 - 2 - 0.37132046 1 6.29728018 - 0.36456308 0 -# -C GTH-PBE-q4 GTH-PBE - 2 2 - 0.33847124 2 -8.80367398 1.33921085 - 2 - 0.30257575 1 9.62248665 - 0.29150694 0 -# -N GTH-PBE-q5 GTH-PBE - 2 3 - 0.28379051 2 -12.41522559 1.86809592 - 2 - 0.25540500 1 13.63026257 - 0.24549453 0 -# -O GTH-PBE-q6 GTH-PBE - 2 4 - 0.24455430 2 -16.66721480 2.48731132 - 2 - 0.22095592 1 18.33745811 - 0.21133247 0 -# -F GTH-PBE-q7 GTH-PBE - 2 5 - 0.21492959 2 -21.57302836 3.19977615 - 2 - 0.19468402 1 23.74354045 - 0.18615608 0 -# -Ne GTH-PBE-q8 GTH-PBE - 2 6 - 0.19000000 2 -27.12015973 4.36044962 - 2 - 0.17605938 2 28.17737082 0.83365601 - -1.07624528 - 0.19547452 1 -0.23629360 -# -Na GTH-PBE-q9 GTH-PBE - 3 6 - 0.23652322 2 0.29510499 -0.91388488 - 2 - 0.14356046 1 34.60149228 - 0.12993224 1 -14.27746168 -# -Mg GTH-PBE-q10 GTH-PBE - 4 6 - 0.19275787 2 -20.57539077 3.04016732 - 2 - 0.14140682 1 41.04729209 - 0.10293187 1 -9.98562566 -# -Mg GTH-PBE-q2 - 2 - 0.57696017 1 -2.69040744 - 2 - 0.59392350 2 3.50321099 -0.71677167 - 0.92534825 - 0.70715728 1 0.83115848 -# -Al GTH-PBE-q3 GTH-PBE - 2 1 - 0.45000000 1 -7.55476126 - 2 - 0.48743529 2 6.95993832 -1.88883584 - 2.43847659 - 0.56218949 1 1.86529857 -# -Si GTH-PBE-q4 GTH-PBE - 2 2 - 0.44000000 1 -6.26928833 - 2 - 0.43563383 2 8.95174150 -2.70627082 - 3.49378060 - 0.49794218 1 2.43127673 -# -P GTH-PBE-q5 GTH-PBE - 2 3 - 0.43000000 1 -5.87594327 - 2 - 0.39637742 2 11.00886207 -3.47035607 - 4.48021042 - 0.44829838 1 3.05606416 -# -S GTH-PBE-q6 GTH-PBE - 2 4 - 0.42000000 1 -5.98626038 - 2 - 0.36482035 2 13.14354448 -4.24183045 - 5.47617957 - 0.40948048 1 3.70089057 -# -Cl GTH-PBE-q7 GTH-PBE - 2 5 - 0.41000000 1 -6.39208181 - 2 - 0.33953864 2 15.21898983 -4.93452321 - 6.37044208 - 0.37847416 1 4.33877527 -# -Ar GTH-PBE-q8 GTH-PBE - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31881468 2 17.25203807 -5.58548836 - 7.21083447 - 0.35337019 1 4.97421551 -# -K GTH-PBE-q9 GTH-PBE - 3 6 - 0.40000000 2 -3.36355184 -1.08652975 - 2 - 0.30531772 2 17.85062321 -5.62264870 - 7.25880826 - 0.31648432 2 7.33378021 -2.46094505 - 2.91182945 -# -Ca GTH-PBE-q10 GTH-PBE - 4 6 - 0.39000000 2 -4.16707222 -1.58379781 - 3 - 0.28935572 2 20.53187635 -7.12978578 - 9.20451387 - 0.32788206 2 5.80560513 -0.42875336 - 0.50730782 - 0.67961713 1 0.05806826 -# -Sc GTH-PBE-q11 GTH-PBE - 4 6 1 - 0.38500000 2 8.21490030 -0.55705910 - 3 - 0.36361108 2 2.64653339 3.02108393 - -3.90020259 - 0.24389778 2 -2.63482265 7.99213715 - -9.45642421 - 0.25320575 1 -8.16594769 -# -Ti GTH-PBE-q12 GTH-PBE - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087502 - -10.49616087 - 0.24331694 1 -9.40665268 -# -V GTH-PBE-q13 GTH-PBE - 4 6 3 - 0.37500000 2 7.47470354 -0.37026363 - 3 - 0.32779544 2 1.94087762 4.72568824 - -6.10083728 - 0.24476590 2 -5.97816705 9.35863915 - -11.07329118 - 0.24173879 1 -9.49989110 -# -Cr GTH-PBE-q14 GTH-PBE - 3 6 5 - 0.37000000 2 5.69965764 -0.69548599 - 3 - 0.31393442 2 2.86995474 4.97445648 - -6.42199570 - 0.24086624 2 -4.47620867 7.33141440 - -8.67464650 - 0.22028633 1 -11.19711641 -# -Mn GTH-PBE-q15 GTH-PBE - 4 6 5 - 0.36500000 2 6.09304649 -0.44646948 - 3 - 0.29568592 2 1.88711984 6.35683658 - -8.20664074 - 0.24561261 2 -6.57002452 7.98335983 - -9.44603874 - 0.22252279 1 -11.61205092 -# -Fe GTH-PBE-q16 GTH-PBE - 4 6 6 - 0.36000000 2 6.75678916 -0.22883251 - 3 - 0.27826303 2 0.62950570 7.91313242 - -10.21581002 - 0.25138338 2 -7.93213293 7.69707888 - -9.10730654 - 0.22285578 1 -12.38579937 -# -Co GTH-PBE-q17 GTH-PBE - 4 6 7 - 0.35500000 2 4.82819736 0.36814301 - 3 - 0.27680076 2 -0.58449582 9.28629277 - -11.98855242 - 0.26815783 2 -6.85195349 5.68013280 - -6.72082376 - 0.22258414 1 -12.33315019 -# -Ni GTH-PBE-q18 GTH-PBE - 4 6 8 - 0.35000000 2 2.10216598 0.64848387 - 3 - 0.26129530 2 0.62265847 9.97022667 - -12.87150729 - 0.22425346 2 -11.14270822 12.42956644 - -14.70686134 - 0.21534825 1 -12.62814550 -# -Cu GTH-PBE-q11 GTH-PBE - 1 0 10 - 0.53000000 0 - 3 - 0.43135505 3 9.69380507 -6.47016535 1.93595215 - 11.50177396 -4.99860696 - 3.96752127 - 0.56139155 2 2.54547330 -0.78463573 - 0.92839352 - 0.26455485 1 -12.82861406 -# -Cu GTH-PBE-q19 - 3 6 10 - 0.34500000 2 0.05196970 1.24904337 - 3 - 0.25002849 2 0.75019332 10.73582127 - -13.85988567 - 0.22202454 2 -13.05959885 14.74763830 - -17.44964096 - 0.21556837 1 -12.45672374 -# -Zn GTH-PBE-q12 GTH-PBE - 2 0 10 - 0.51000000 0 - 3 - 0.40031644 3 11.53004133 -8.79189815 3.14508644 - 16.46577518 -8.12057827 - 6.44550918 - 0.54318233 2 2.59719512 -0.59426275 - 0.70314117 - 0.25095885 1 -14.46695795 -# -Zn GTH-PBE-q20 - 4 6 10 - 0.34000000 2 0.55188462 1.24394356 - 3 - 0.24394890 2 -1.34762699 12.79313122 - -16.51586139 - 0.23975357 2 -9.72145777 8.07114357 - -9.54990586 - 0.20855195 1 -14.19380873 -# -Ga GTH-PBE-q13 GTH-PBE - 2 1 10 - 0.49000000 0 - 3 - 0.41677723 3 10.47568975 -4.92176814 0.87070559 - 7.77017809 -2.24815216 - 1.78441545 - 0.56962652 2 1.77798534 0.19585976 - -0.23174439 - 0.23812650 1 -16.24868022 -# -Ga GTH-PBE-q3 - 2 1 - 0.56000000 0 - 3 - 0.56586645 3 2.21575051 1.03244793 -0.76062946 - -2.57004845 1.96393682 - -1.55882652 - 0.64671613 2 0.31122394 0.61341605 - -0.72580366 - 0.99942484 1 0.08951951 -# -Ge GTH-PBE-q4 GTH-PBE - 2 2 - 0.54000000 0 - 3 - 0.42186518 3 7.51024121 -0.58810836 -1.44797580 - -1.59588819 3.73865744 - -2.96746735 - 0.56752887 2 0.91385969 0.54687534 - -0.64707163 - 0.81391394 1 0.19717731 -# -As GTH-PBE-q5 GTH-PBE - 2 3 - 0.52000000 0 - 3 - 0.45554957 3 5.52067327 0.03512220 -1.06108239 - -1.77119320 2.73970295 - -2.17457180 - 0.55460557 2 1.02179156 0.62920826 - -0.74448925 - 0.70368872 1 0.31479504 -# -Se GTH-PBE-q6 GTH-PBE - 2 4 - 0.51000000 0 - 3 - 0.43246005 3 6.51810990 -0.22271639 -1.19612899 - -1.65797833 3.08839178 - -2.45133498 - 0.47049162 2 2.28126223 0.36533529 - -0.43227055 - 0.62560034 1 0.43979948 -# -Br GTH-PBE-q7 GTH-PBE - 2 5 - 0.50000000 0 - 3 - 0.43803892 3 6.07855632 0.33049817 -1.23838226 - -2.44090020 3.19748924 - -2.53792841 - 0.45313561 2 2.45930381 0.52275313 - -0.61852985 - 0.56771383 1 0.55926645 -# -Kr GTH-PBE-q8 GTH-PBE - 2 6 - 0.50000000 0 - 3 - 0.42165717 3 6.46530358 0.53866049 -1.50260118 - -3.13938870 3.87969957 - -3.07941607 - 0.43374437 2 2.60116535 0.70510978 - -0.83429715 - 0.52469073 1 0.63559472 -# -Rb GTH-PBE-q9 GTH-PBE - 3 6 - 0.49000000 2 5.66908644 -0.81162703 - 3 - 0.28180292 2 21.39073240 -8.07866676 - 10.42951394 - 0.28570828 2 12.25634859 -12.19854075 - 14.43350807 - 0.54179651 1 0.34566626 -# -Sr GTH-PBE-q10 GTH-PBE - 4 6 - 0.48000000 2 6.81095035 -1.19610979 - 3 - 0.27588581 2 21.28971943 -7.89903416 - 10.19760926 - 0.28174086 2 11.70905135 -10.96577673 - 12.97488200 - 0.52108911 1 0.36053906 -# -Y GTH-PBE-q11 GTH-PBE - 4 6 1 - 0.47500000 2 12.16776904 -2.32855103 - 3 - 0.24674070 2 23.45027195 -8.32535748 - 10.74799029 - 0.29656397 2 5.97863401 -5.85234964 - 6.92459348 - 0.45045569 2 1.18749048 -1.31867331 - 1.49523499 -# -Zr GTH-PBE-q12 GTH-PBE - 4 6 2 - 0.47000000 2 7.79605677 -1.89321030 - 3 - 0.25982885 2 23.38087417 -8.57193933 - 11.06632609 - 0.28896899 2 8.59276581 -5.37735808 - 6.36257589 - 0.58124504 2 0.02781064 0.27686186 - -0.31393184 -# -Nb GTH-PBE-q13 GTH-PBE - 3 6 4 - 0.46000000 2 26.27526252 -4.57803146 - 3 - 0.35116942 2 -1.04371870 3.27790404 - -4.23175592 - 0.40546040 2 -0.66246647 -0.90782868 - 1.07415738 - 0.42212155 2 1.49409323 -3.43003953 - 3.88929925 -# -Mo GTH-PBE-q14 GTH-PBE - 3 6 5 - 0.43000000 2 28.60936832 -4.72180336 - 3 - 0.34521579 2 0.14630305 2.76200500 - -3.56573312 - 0.41688762 2 -0.19078495 -0.72874402 - 0.86226156 - 0.42050785 2 1.21681419 -2.68646267 - 3.04616234 -# -Tc GTH-PBE-q15 GTH-PBE - 3 6 6 - 0.43000000 2 27.30199947 -4.64715709 - 3 - 0.34617499 2 -0.37921852 3.34056578 - -4.31265188 - 0.42346840 2 -0.24151639 -0.82215042 - 0.97278149 - 0.43186468 2 1.21878473 -2.67400954 - 3.03204182 -# -Ru GTH-PBE-q16 GTH-PBE - 3 6 7 - 0.43000000 2 26.83239104 -5.05049720 - 3 - 0.34135508 2 -0.55504091 3.71548964 - -4.79667650 - 0.42827085 2 0.10677508 -1.27757181 - 1.51164335 - 0.43814779 2 1.50921742 -2.94305440 - 3.33711002 -# -Ru GTH-PBE-q8 - 1 0 7 - 0.61211332 1 5.04489332 - 3 - 0.64215040 2 4.62556355 -1.80334903 - 2.32811359 - 0.67936654 2 3.23395238 -2.42101064 - 2.86457842 - 0.38059720 2 -15.53165455 13.58045054 - -15.39878349 -# -Rh GTH-PBE-q17 GTH-PBE - 3 6 8 - 0.42000000 2 26.20679340 -4.93738335 - 3 - 0.34544622 2 -0.45248232 3.89280438 - -5.02558885 - 0.37838014 2 -0.94111242 -0.00569931 - 0.00674351 - 0.43374725 2 1.57423622 -3.01217170 - 3.41548166 -# -Rh GTH-PBE-q9 - 1 0 8 - 0.61900948 1 4.70454397 - 3 - 0.61332681 2 4.99320515 -1.92978191 - 2.49133773 - 0.69365000 2 2.53237506 -1.28086042 - 1.51553449 - 0.37003772 2 -16.88260377 14.71821684 - -16.68888922 -# -Pd GTH-PBE-q10 - 0 0 10 - 0.59600000 1 5.29987401 - 3 - 0.59194990 2 5.30819456 -2.06237933 - 2.66252027 - 0.66628526 2 2.73458446 -1.46697005 - 1.73574237 - 0.43851839 2 -3.71978832 -0.80738825 - 0.91549223 -# -Pd GTH-PBE-q18 GTH-PBE - 2 6 10 - 0.41000000 2 26.78365917 -4.93130594 - 3 - 0.33797077 2 -0.71872875 4.38486657 - -5.66083840 - 0.41519591 2 -0.04624449 -1.07795233 - 1.27545040 - 0.44027049 2 1.63916358 -3.09368795 - 3.50791241 -# -Ag GTH-PBE-q11 GTH-PBE - 1 0 10 - 0.57000000 1 0.03341912 - 3 - 0.52704461 3 9.58204535 -5.27424043 0.99704725 - 8.43071259 -2.57436494 - 2.04333882 - 0.62911218 2 3.87401904 -1.74211583 - 2.06129925 - 0.40538186 2 -2.72495276 -0.43354851 - 0.49159781 -# -Ag GTH-PBE-q19 - 3 6 10 - 0.40000000 2 24.53317558 -4.21395181 - 3 - 0.31760029 2 0.62551338 4.28490995 - -5.53179495 - 0.41962178 2 -0.19050165 -0.61441835 - 0.72698960 - 0.45640092 2 1.75125916 -3.09368795 - 3.50791241 -# -Cd GTH-PBE-q12 GTH-PBE - 2 0 10 - 0.55000000 1 3.63395858 - 3 - 0.49127900 3 10.11138228 -6.50695409 1.80457679 - 11.33558598 -4.65939724 - 3.69828191 - 0.59970999 2 4.00148729 -1.88393578 - 2.22910288 - 0.37787256 2 -6.13703223 1.53571055 - -1.74133209 -# -In GTH-PBE-q13 GTH-PBE - 2 1 10 - 0.53000000 1 3.32478546 - 3 - 0.47949521 3 11.11716024 -6.57350729 1.50686327 - 10.93727471 -3.89070422 - 3.08815074 - 0.56993285 2 4.70061419 -2.21706406 - 2.62326557 - 0.37706890 2 -4.00228785 -0.84012846 - 0.95261614 -# -In GTH-PBE-q3 - 2 1 - 0.61000000 1 5.08622849 - 3 - 0.68888318 3 0.56228376 0.99900413 -0.48093816 - -2.07195476 1.24177699 - -0.98562993 - 0.76370974 2 0.10892299 0.42327835 - -0.50082970 - 1.14391192 1 0.11683948 -# -Sn GTH-PBE-q4 GTH-PBE - 2 2 - 0.60500000 1 6.26678230 - 3 - 0.56643732 3 1.57118124 1.47004118 -1.17857669 - -3.81477013 3.04307193 - -2.41536347 - 0.64184959 2 0.52689769 0.40325781 - -0.47714107 - 0.99087302 1 0.19876639 -# -Sb GTH-PBE-q5 GTH-PBE - 2 3 - 0.59000000 1 7.92852084 - 3 - 0.55613636 3 1.43047790 1.26142599 -0.92323353 - -3.13013340 2.38377872 - -1.89206570 - 0.62275507 2 0.56147233 0.30484522 - -0.36069773 - 0.88948576 1 0.27086864 -# -Te GTH-PBE-q6 GTH-PBE - 2 4 - 0.57500000 1 8.71364868 - 3 - 0.57492240 3 1.40181273 0.97877992 -0.48630602 - -2.05457624 1.25563675 - -0.99663078 - 0.58989076 2 0.76478865 0.32398623 - -0.38334568 - 0.81338925 1 0.34485820 -# -I GTH-PBE-q7 GTH-PBE - 2 5 - 0.56000000 1 8.20710157 - 3 - 0.53192813 3 2.30814581 1.00390933 -0.95915606 - -2.85610882 2.47653030 - -1.96568498 - 0.58918244 2 0.90648219 0.42507060 - -0.50295032 - 0.73972147 1 0.47919458 -# -Xe GTH-PBE-q8 GTH-PBE - 2 6 - 0.56000000 1 8.03636262 - 3 - 0.53049420 3 2.23202148 1.20035836 -0.99849824 - -3.17371348 2.57811136 - -2.04631245 - 0.58177483 2 0.79698181 0.59123264 - -0.69955590 - 0.68554509 1 0.56018900 -# -Cs GTH-PBE-q9 GTH-PBE - 3 6 - 0.54000000 2 33.31331676 -2.92121670 - 4 - 0.46189568 2 -3.32292700 2.45565338 - -3.17023488 - 0.36635860 2 -4.95076405 0.84038977 - -0.99436259 - 0.76150193 1 0.19840723 - 0.59701503 1 -1.55056693 -# -Ba GTH-PBE-q10 GTH-PBE - 4 6 - 0.54000000 2 24.52678070 -2.46867001 - 4 - 0.49206839 2 0.09515093 1.16931840 - -1.50958357 - 0.39148930 2 0.80018261 -1.61683907 - 1.91306979 - 0.67217348 1 0.38853100 - 0.30049773 1 -19.65379452 -# -La GTH-PBE-q11 - 4 6 1 - 0.53500000 2 20.68980469 -1.70327035 - 4 - 0.56144723 2 -0.02823977 1.07859821 - -1.39246430 - 0.47517309 2 0.26802268 0.67328503 - -0.79664160 - 0.62908399 1 0.38022718 - 0.29911708 1 -18.44354886 -# -Hf GTH-PBE-q12 GTH-PBE - 4 6 2 - 0.56000000 2 15.52236567 -2.43356678 - 3 - 0.31182849 3 -10.91013059 27.37264587 -14.96156977 - -59.67292892 38.63060703 - -30.66209376 - 0.36196660 2 -9.65170049 9.22329739 - -10.91315264 - 0.41579070 2 -2.74891464 0.48133335 - -0.54578072 -# -Ta GTH-PBE-q13 GTH-PBE - 4 6 3 - 0.55000000 2 13.38520167 -2.25392008 - 3 - 0.40088312 3 -4.43670899 4.17648934 1.87560787 - -2.34114813 -4.84279868 - 3.84385229 - 0.35654936 2 -7.62442808 8.17895534 - -9.67747047 - 0.41822925 2 -1.11356085 -0.87533080 - 0.99253183 -# -Ta GTH-PBE-q5 - 2 0 3 - 0.74400000 1 9.83934257 - 3 - 0.45239666 2 6.12338066 -2.16890335 - 2.80004218 - 0.75164390 2 1.64970103 -2.51481038 - 2.97556377 - 0.50114181 2 -12.42334477 9.01473381 - -10.22174735 -# -W GTH-PBE-q14 GTH-PBE - 4 6 4 - 0.54000000 2 13.41481123 -2.21345603 - 3 - 0.39702790 3 -4.14121089 3.83542346 2.23317927 - -1.31924404 -5.76604408 - 4.57665561 - 0.35353069 2 -7.45623626 8.11232637 - -9.59863401 - 0.41210703 2 -0.95466075 -1.06744623 - 1.21037026 -# -W GTH-PBE-q6 - 2 0 4 - 0.71900000 1 10.69989013 - 3 - 0.46755372 2 5.80350289 -2.07063257 - 2.67317516 - 0.72666463 2 1.78871915 -2.55415819 - 3.02212073 - 0.49929065 2 -10.59832562 6.44789319 - -7.31122365 -# -Re GTH-PBE-q15 GTH-PBE - 4 6 5 - 0.53000000 2 13.46263143 -2.23492240 - 3 - 0.39380077 3 -3.71748055 3.15477903 2.85593500 - 0.57237640 -7.37399245 - 5.85292506 - 0.35253332 2 -7.05340425 7.56675835 - -8.95310922 - 0.40186765 2 -0.90002359 -1.14917105 - 1.30303749 -# -Re GTH-PBE-q7 - 2 0 5 - 0.69300000 1 11.96194160 - 3 - 0.46331539 2 6.08700876 -2.19137969 - 2.82905901 - 0.70964824 2 1.81506156 -2.35412193 - 2.78543463 - 0.47606454 2 -12.39371002 8.00629664 - -9.07828707 -# -Os GTH-PBE-q16 GTH-PBE - 4 6 6 - 0.52000000 2 13.46303008 -2.24116983 - 3 - 0.39012207 3 -3.27416829 2.36003137 3.61101851 - 2.82653464 -9.32360969 - 7.40038577 - 0.34945025 2 -6.89928214 7.52931882 - -8.90881017 - 0.39284207 2 -0.94268282 -1.08157042 - 1.22638558 -# -Os GTH-PBE-q8 - 2 0 6 - 0.66700000 1 13.07904899 - 3 - 0.49576015 2 4.35033878 -1.49680274 - 1.93236403 - 0.70116140 2 1.81669550 -1.99815917 - 2.36425382 - 0.47117333 2 -10.99598697 5.97918090 - -6.77975387 -# -Ir GTH-PBE-q17 GTH-PBE - 4 6 7 - 0.51000000 2 13.41080576 -2.34194822 - 3 - 0.38726411 3 -2.51628491 1.05519006 4.67505628 - 6.24173509 -12.07094340 - 9.58101430 - 0.34608307 2 -6.52615069 7.35318392 - -8.70040455 - 0.37881290 2 -0.85595250 -1.17535111 - 1.33272289 -# -Ir GTH-PBE-q9 - 2 0 7 - 0.64100000 1 14.58181397 - 3 - 0.51010474 2 3.71524999 -1.26263745 - 1.63005794 - 0.68489160 2 1.91910152 -1.89619458 - 2.24360769 - 0.47173508 2 -8.85603130 3.17025312 - -3.59472915 -# -Pt GTH-PBE-q10 - 1 0 9 - 0.61600000 1 11.31363525 - 3 - 0.55090426 2 4.73349110 -1.78459401 - 2.30390096 - 0.67413781 2 2.53479850 -1.77806555 - 2.10383553 - 0.45739243 2 -7.26401101 2.55866480 - -2.90125318 -# -Pt GTH-PBE-q18 GTH-PBE - 3 6 9 - 0.50000000 2 8.81432324 -0.29250943 - 3 - 0.29800221 3 -5.96838498 24.21289966 -13.78967932 - -53.68763413 35.60479890 - -28.26043301 - 0.36017182 3 -6.66865904 7.17065922 0.76690370 - -7.20766072 -1.81482538 - 1.28980604 - 0.34053206 2 -8.58990455 9.41012200 - -10.67007542 -# -Au GTH-PBE-q11 GTH-PBE - 1 0 10 - 0.59000000 1 10.51717881 - 3 - 0.54384733 2 5.78681103 -2.25067966 - 2.90561495 - 0.60917298 2 4.28404873 -4.07128520 - 4.81720962 - 0.43730922 2 -7.40328124 3.01019307 - -3.41323811 -# -Au GTH-PBE-q19 - 3 6 10 - 0.49000000 1 8.36945885 - 3 - 0.29008402 3 -5.98869002 26.10502137 -15.17621948 - -58.38556050 39.18483021 - -31.10199477 - 0.36150576 3 -5.87695332 4.73144606 2.92710526 - -0.72513863 -6.92679530 - 4.92291022 - 0.34037313 2 -8.80458432 9.49191532 - -10.76282032 -# -Hg GTH-PBE-q12 GTH-PBE - 2 0 10 - 0.57000000 1 8.46784734 - 3 - 0.52978669 2 7.37124306 -2.96994403 - 3.83418126 - 0.63516596 2 3.55116141 -1.72290935 - 2.03857383 - 0.40798543 2 -8.61398015 5.00756120 - -5.67804069 -# -Tl GTH-PBE-q13 GTH-PBE - 2 1 10 - 0.55000000 1 12.29058515 - 3 - 0.51280306 2 7.19017017 -2.86301073 - 3.69613096 - 0.57711505 2 4.76094580 -3.67332496 - 4.34633671 - 0.39323001 2 -11.01268700 6.42159202 - -7.28140093 -# -Tl GTH-PBE-q3 - 2 1 - 0.63000000 1 1.45272083 - 3 - 0.78076788 3 0.37973043 1.20912802 -0.45856792 - -2.30683834 1.18401727 - -0.93978457 - 0.89705009 2 -0.02423596 0.58235582 - -0.68905269 - 1.09379194 1 0.22764152 -# -Pb GTH-PBE-q14 - 2 2 10 - 0.53000000 1 12.57214281 - 3 - 0.49554891 2 8.42980665 -3.44005610 - 4.44109332 - 0.56934785 2 4.98150638 -2.89639920 - 3.42706575 - 0.40422413 2 -6.81491262 1.83782673 - -2.08389964 -# -Pb GTH-PBE-q4 GTH-PBE - 2 2 - 0.61750000 1 4.67238428 - 3 - 0.62235881 3 0.87991768 2.08114784 -1.43125710 - -5.01469016 3.69548994 - -2.93320421 - 0.81200202 2 0.15345679 0.47889785 - -0.56663958 - 1.02501525 1 0.30170206 -# -Bi GTH-PBE-q15 - 2 3 10 - 0.51000000 1 13.39622231 - 3 - 0.48120446 2 9.54548100 -3.94511418 - 5.09312050 - 0.54894636 2 5.63359371 -3.17713769 - 3.75924002 - 0.39730251 2 -6.03753705 0.92523553 - -1.04911848 -# -Bi GTH-PBE-q5 GTH-PBE - 2 3 - 0.60500000 1 7.94575692 - 3 - 0.58223216 3 0.64373527 2.24761617 -1.44060063 - -5.24479711 3.71961484 - -2.95235275 - 0.76639400 2 0.21253292 0.37983417 - -0.44942585 - 0.96565479 1 0.34729822 -# -Po GTH-PBE-q6 GTH-PBE - 2 4 - 0.59250000 1 8.13432566 - 3 - 0.80422357 3 0.32633408 0.10539986 0.52809414 - 0.72287456 -1.36353322 - 1.08227094 - 0.81703652 2 0.15801481 0.37530247 - -0.44406387 - 0.89014943 1 0.46253238 -# -At GTH-PBE-q7 GTH-PBE - 2 5 - 0.58000000 1 14.21716853 - 3 - 0.66580683 3 -0.37891203 0.66112626 0.27884944 - -0.39996168 -0.71998616 - 0.57147130 - 0.65241195 2 0.26704745 0.32622823 - -0.38599845 - 0.85406059 1 0.45259467 -# -Rn GTH-PBE-q8 GTH-PBE - 2 6 - 0.57000000 1 16.20061781 - 3 - 0.63480802 3 -0.58199405 0.80312797 0.29738605 - -0.55313531 -0.76784748 - 0.60946004 - 0.64710877 2 0.16927880 0.30517348 - -0.36108613 - 0.80634271 1 0.51103874 -# -################################################################################ -# -# PBESOL functional -# -################################################################################ -# -B GTH-PBESol-q3 GTH-PBESol - 2 1 - 0.42188166 2 -5.99194495 0.94658199 - 2 - 0.37186069 1 6.29208376 - 0.36287582 0 -# -################################################################################ -# -# OLYP functional -# -################################################################################ -# -H GTH-OLYP-q1 GTH-OLYP - 1 - 0.20000000 2 -4.16025705 0.71696182 - 0 -# -O GTH-OLYP-q6 GTH-OLYP - 2 4 - 0.24340006 2 -16.34721549 2.41772603 - 2 - 0.22079018 1 18.31443918 - 0.22008988 0 -# diff --git a/test/test_files/O2_coupling.xyz b/test/test_files/O2_coupling.xyz new file mode 100644 index 000000000..a62b8e195 --- /dev/null +++ b/test/test_files/O2_coupling.xyz @@ -0,0 +1,20 @@ +2 + +O 0.0 0.0 0.0 +O 0.0 0.0 1.208 +2 + +O 0.0 0.0 0.0 +O 0.0 0.0 1.2 +2 + +O 0.0 0.0 0.0 +O 0.0 0.0 1.19 +2 + +O 0.0 0.0 0.0 +O 0.0 0.0 1.17 +2 + +O 0.0 0.0 0.0 +O 0.0 0.0 1.18 \ No newline at end of file diff --git a/test/test_files/input_couplings_alphas.yml b/test/test_files/input_couplings_alphas.yml new file mode 100644 index 000000000..61fcadee7 --- /dev/null +++ b/test/test_files/input_couplings_alphas.yml @@ -0,0 +1,25 @@ +workflow: + derivative_couplings +project_name: oxygen +active_space: [2, 2] +path_hdf5: "test/test_files/oxygen.hdf5" +path_traj_xyz: "test/test_files/O2_coupling.xyz" +scratch_path: "/tmp/namd" +orbitals_type: alphas + +cp2k_general_settings: + basis: "DZVP-MOLOPT-SR-GTH" + potential: "GTH-PBE" + multiplicity: 3 + cell_parameters: 4.0 + periodic: none + executable: cp2k.popt + + cp2k_settings_main: + specific: + template: pbe_main + + cp2k_settings_guess: + specific: + template: + pbe_guess diff --git a/test/test_files/input_couplings_betas.yml b/test/test_files/input_couplings_betas.yml new file mode 100644 index 000000000..d659d18eb --- /dev/null +++ b/test/test_files/input_couplings_betas.yml @@ -0,0 +1,25 @@ +workflow: + derivative_couplings +project_name: oxygen +active_space: [2, 2] +path_hdf5: "test/test_files/oxygen.hdf5" +path_traj_xyz: "test/test_files/O2_coupling.xyz" +scratch_path: "/tmp/namd" +orbitals_type: betas + +cp2k_general_settings: + basis: "DZVP-MOLOPT-SR-GTH" + potential: "GTH-PBE" + multiplicity: 3 + cell_parameters: 4.0 + periodic: none + executable: cp2k.popt + + cp2k_settings_main: + specific: + template: pbe_main + + cp2k_settings_guess: + specific: + template: + pbe_guess diff --git a/test/test_files/oxygen.hdf5 b/test/test_files/oxygen.hdf5 new file mode 100644 index 000000000..a02e4a728 Binary files /dev/null and b/test/test_files/oxygen.hdf5 differ