diff --git a/README.md b/README.md index bb469fa..580c5d1 100644 --- a/README.md +++ b/README.md @@ -1,13 +1,13 @@ [![Build Status](https://travis-ci.org/chrisjsewell/aiida-crystal17.svg?branch=master)](https://travis-ci.org/chrisjsewell/aiida-crystal17) [![Coverage Status](https://coveralls.io/repos/github/chrisjsewell/aiida-crystal17/badge.svg?branch=master)](https://coveralls.io/github/chrisjsewell/aiida-crystal17?branch=master) -[![Docs status](https://readthedocs.org/projects/aiida-crystal17/badge)](http://aiida-crystal17.readthedocs.io/) +[![Docs status](https://readthedocs.org/projects/aiida-crystal17/badge)](http://aiida-crystal17.readthedocs.io/) [![PyPI](https://img.shields.io/pypi/v/aiida-crystal17.svg)](https://pypi.python.org/pypi/aiida-crystal17/) [![Anaconda-Server Badge](https://anaconda.org/conda-forge/aiida-crystal17/badges/version.svg)](https://anaconda.org/conda-forge/aiida-crystal17) # aiida-crystal17 AiiDA plugin for running the [CRYSTAL17](http://www.crystal.unito.it/) code. -The code is principally tested against CRYSTAL17, +The code is principally tested against CRYSTAL17, but the output parsing has also been tested against CRYSTAL14. **Documentation**: https://readthedocs.org/projects/aiida-crystal17 @@ -17,8 +17,7 @@ but the output parsing has also been tested against CRYSTAL14. To install from Conda (recommended):: ```shell ->> conda install -c conda-forge aiida-crystal17 ->> conda install -c bioconda chainmap==1.0.2 +>> conda install -c conda-forge aiida-crystal17 aiida-core.services ``` To install from pypi:: @@ -54,7 +53,7 @@ To omit tests which call `runcry17`: >> pytest -v -m "not process_execution" ``` -or alternatively to call the `mock_runcry17` executable, +or alternatively to call the `mock_runcry17` executable, first set the global environmental variable: ```shell diff --git a/aiida_crystal17/__init__.py b/aiida_crystal17/__init__.py index f85a7e4..dcb7164 100644 --- a/aiida_crystal17/__init__.py +++ b/aiida_crystal17/__init__.py @@ -4,4 +4,4 @@ AiiDA plugin for running the CRYSTAL17 code """ -__version__ = "0.5.0b3" +__version__ = "0.6.0b3" diff --git a/aiida_crystal17/calculations/cry_abstract.py b/aiida_crystal17/calculations/cry_abstract.py index be894ab..9e1837a 100644 --- a/aiida_crystal17/calculations/cry_abstract.py +++ b/aiida_crystal17/calculations/cry_abstract.py @@ -48,21 +48,46 @@ def define(cls, spec): message=('An error was flagged trying to parse the ' 'main crystal output file')) + spec.exit_code( + 350, 'ERROR_CRYSTAL_INPUT', + message='the input file was could not be read by CRYSTAL') + spec.exit_code( + 351, 'ERROR_WAVEFUNCTION_NOT_FOUND', + message='CRYSTAL could not find the required wavefunction file') + # Significant errors but calculation can be used to restart spec.exit_code( - 400, 'ERROR_CRYSTAL_RUN', - message='The main crystal output file flagged an error') + 401, 'UNCONVERGED_SCF', + message='SCF convergence did not finalise (usually due to reaching step limit)') + spec.exit_code( + 402, 'UNCONVERGED_GEOMETRY', + message='Geometry convergence did not finalise (usually due to reaching step limit)') + spec.exit_code( + 410, 'ERROR_SCF_ABNORMAL_END', + message='an error was encountered during an SCF computation') + spec.exit_code( + 411, 'BASIS_SET_LINEARLY_DEPENDENT', + message='an error encountered usually during geometry optimisation') + spec.exit_code( + 412, 'ERROR_MPI_ABORT', + message='an unknown error was encountered, causing the MPI to abort') + spec.exit_code( + 499, 'ERROR_CRYSTAL_RUN', + message='The main crystal output file flagged an unhandled error') + + # errors in symmetry node consistency check spec.exit_code( - 410, 'ERROR_SYMMETRY_INCONSISTENCY', + 510, 'ERROR_SYMMETRY_INCONSISTENCY', message=('inconsistency in the input and output symmetry')) spec.exit_code( - 420, 'ERROR_SYMMETRY_NOT_FOUND', + 520, 'ERROR_SYMMETRY_NOT_FOUND', message=('primitive symmops were not found in the output file')) spec.output(cls.link_output_results, valid_type=DataFactory('dict'), required=True, help='the data extracted from the main output file') + spec.default_output_node = cls.link_output_results spec.output(cls.link_output_structure, valid_type=DataFactory('structure'), required=False, diff --git a/aiida_crystal17/calculations/cry_main.py b/aiida_crystal17/calculations/cry_main.py index d3680f3..34dd194 100644 --- a/aiida_crystal17/calculations/cry_main.py +++ b/aiida_crystal17/calculations/cry_main.py @@ -11,8 +11,8 @@ from aiida.plugins import DataFactory from aiida_crystal17.calculations.cry_abstract import CryAbstractCalculation -from aiida_crystal17.parsers.gui_parse import gui_file_write -from aiida_crystal17.parsers.inputd12_write import ( +from aiida_crystal17.parsers.raw.gui_parse import gui_file_write +from aiida_crystal17.parsers.raw.inputd12_write import ( write_input, create_atom_properties) diff --git a/aiida_crystal17/calculations/tests/test_cry_basic.py b/aiida_crystal17/calculations/tests/test_cry_basic.py index aaafb22..c14cb63 100644 --- a/aiida_crystal17/calculations/tests/test_cry_basic.py +++ b/aiida_crystal17/calculations/tests/test_cry_basic.py @@ -52,7 +52,6 @@ def test_calcjob_submission(db_test_app): ('mgo_sto3g_opt.crystal.d12', None), ('mgo_sto3g_external.crystal.d12', 'mgo_sto3g_external.crystal.gui') )) -@pytest.mark.timeout(60) @pytest.mark.process_execution def test_calcjob_run(db_test_app, inpath_main, inpath_gui): # type: (AiidaTestApp, str, str) -> None diff --git a/aiida_crystal17/calculations/tests/test_cry_main.py b/aiida_crystal17/calculations/tests/test_cry_main.py index fcb4fac..76fb976 100644 --- a/aiida_crystal17/calculations/tests/test_cry_main.py +++ b/aiida_crystal17/calculations/tests/test_cry_main.py @@ -4,42 +4,34 @@ import os from textwrap import dedent # noqa: F401 -from ase.spacegroup import crystal import ejplugins from jsonextended import edict import pytest from aiida.engine import run_get_node +from aiida.plugins import CalculationFactory, DataFactory, WorkflowFactory import aiida_crystal17 from aiida_crystal17.tests import TEST_DIR from aiida_crystal17.tests.utils import AiidaTestApp # noqa: F401 -def test_create_builder(db_test_app): +def test_create_builder(db_test_app, get_structure): # type: (AiidaTestApp) -> None """test preparation of inputs""" db_test_app.get_or_create_code('crystal17.main') inparams = {"scf.k_points": (8, 8)} - from aiida.plugins import DataFactory, CalculationFactory structure_data_cls = DataFactory('structure') basis_data_cls = DataFactory('crystal17.basisset') - atoms = crystal( - symbols=[12, 8], - basis=[[0, 0, 0], [0.5, 0.5, 0.5]], - spacegroup=225, - cellpar=[4.21, 4.21, 4.21, 90, 90, 90]) - instruct = structure_data_cls(ase=atoms) + instruct = get_structure("MgO") mg_basis, _ = basis_data_cls.get_or_create( os.path.join(TEST_DIR, "input_files", "sto3g", 'sto3g_Mg.basis')) o_basis, _ = basis_data_cls.get_or_create( os.path.join(TEST_DIR, "input_files", "sto3g", 'sto3g_O.basis')) - from aiida_crystal17.workflows.symmetrise_3d_struct import ( - Symmetrise3DStructure) sym_calc = run_get_node( - Symmetrise3DStructure, structure=instruct, symprec=0.01, + WorkflowFactory("crystal17.sym3d"), structure=instruct, symprec=0.01, compute={"primitive": True}).node instruct = sym_calc.get_outgoing().get_node_by_label("structure") symmetry = sym_calc.get_outgoing().get_node_by_label("symmetry") @@ -57,12 +49,11 @@ def test_create_builder(db_test_app): "input_symmetry", (False, True) ) -def test_calcjob_submit_mgo(db_test_app, input_symmetry): +def test_calcjob_submit_mgo(db_test_app, input_symmetry, get_structure): # type: (AiidaTestApp, bool) -> None """Test submitting a calculation""" - from aiida.plugins import DataFactory + param_data_cls = DataFactory('crystal17.parameters') - structure_data_cls = DataFactory('structure') basis_data_cls = DataFactory('crystal17.basisset') code = db_test_app.get_or_create_code('crystal17.main') @@ -75,18 +66,10 @@ def test_calcjob_submit_mgo(db_test_app, input_symmetry): } }) - # MgO - atoms = crystal( - symbols=[12, 8], - basis=[[0, 0, 0], [0.5, 0.5, 0.5]], - spacegroup=225, - cellpar=[4.21, 4.21, 4.21, 90, 90, 90]) - instruct = structure_data_cls(ase=atoms) + instruct = get_structure("MgO") - from aiida_crystal17.workflows.symmetrise_3d_struct import ( - Symmetrise3DStructure) sym_calc = run_get_node( - Symmetrise3DStructure, structure=instruct, symprec=0.01, + WorkflowFactory("crystal17.sym3d"), structure=instruct, symprec=0.01, compute={"primitive": True}).node instruct = sym_calc.get_outgoing().get_node_by_label("structure") symmetry = sym_calc.get_outgoing().get_node_by_label("symmetry") @@ -164,12 +147,10 @@ def test_calcjob_submit_mgo(db_test_app, input_symmetry): # assert gui_content == expected_gui -def test_calcjob_submit_nio_afm(db_test_app): +def test_calcjob_submit_nio_afm(db_test_app, get_structure): # type: (AiidaTestApp) -> None """Test submitting a calculation""" - from aiida.engine import run_get_node - from aiida.plugins import DataFactory - structure_data_cls = DataFactory('structure') + kind_data_cls = DataFactory('crystal17.kinds') basis_data_cls = DataFactory('crystal17.basisset') upload_basisset_family = basis_data_cls.upload_basisset_family @@ -187,23 +168,14 @@ def test_calcjob_submit_nio_afm(db_test_app): "scf.post_scf": ["PPAN"] } - # Ni0 - atoms = crystal( - symbols=[28, 8], - basis=[[0, 0, 0], [0.5, 0.5, 0.5]], - spacegroup=225, - cellpar=[4.164, 4.164, 4.164, 90, 90, 90]) - atoms.set_tags([1, 1, 2, 2, 0, 0, 0, 0]) - instruct = structure_data_cls(ase=atoms) + instruct = get_structure("NiO_afm") kind_data = kind_data_cls(data={ "kind_names": ["Ni1", "Ni2", "O"], "spin_alpha": [True, False, False], "spin_beta": [False, True, False]}) - from aiida_crystal17.workflows.symmetrise_3d_struct import ( - Symmetrise3DStructure) sym_calc = run_get_node( - Symmetrise3DStructure, structure=instruct, symprec=0.01, + WorkflowFactory("crystal17.sym3d"), structure=instruct, symprec=0.01, compute={"primitive": True}).node instruct = sym_calc.get_outgoing().get_node_by_label("structure") symmetry = sym_calc.get_outgoing().get_node_by_label("symmetry") @@ -291,13 +263,10 @@ def test_calcjob_submit_nio_afm(db_test_app): # assert gui_content == expected_gui -@pytest.mark.timeout(60) -def test_run_nio_afm_scf(db_test_app): +def test_run_nio_afm_scf(db_test_app, get_structure): # type: (AiidaTestApp) -> None """Test running a calculation""" - from aiida.engine import run_get_node - from aiida.plugins import DataFactory - structure_data_cls = DataFactory('structure') + kind_data_cls = DataFactory('crystal17.kinds') basisset_data_cls = DataFactory('crystal17.basisset') upload_basisset_family = basisset_data_cls.upload_basisset_family @@ -315,23 +284,14 @@ def test_run_nio_afm_scf(db_test_app): "scf.post_scf": ["PPAN"] } - # Ni0 - atoms = crystal( - symbols=[28, 8], - basis=[[0, 0, 0], [0.5, 0.5, 0.5]], - spacegroup=225, - cellpar=[4.164, 4.164, 4.164, 90, 90, 90]) - atoms.set_tags([1, 1, 2, 2, 0, 0, 0, 0]) - instruct = structure_data_cls(ase=atoms) + instruct = get_structure("NiO_afm") kind_data = kind_data_cls(data={ "kind_names": ["Ni1", "Ni2", "O"], "spin_alpha": [True, False, False], "spin_beta": [False, True, False]}) - from aiida_crystal17.workflows.symmetrise_3d_struct import ( - Symmetrise3DStructure) sym_calc = run_get_node( - Symmetrise3DStructure, structure=instruct, symprec=0.01, + WorkflowFactory("crystal17.sym3d"), structure=instruct, symprec=0.01, compute={"primitive": True}).node instruct = sym_calc.get_outgoing().get_node_by_label("structure") symmetry = sym_calc.get_outgoing().get_node_by_label("symmetry") @@ -395,14 +355,11 @@ def test_run_nio_afm_scf(db_test_app): assert edict.diff(attributes, expected_results, np_allclose=True) == {} -@pytest.mark.timeout(60) @pytest.mark.process_execution -def test_run_nio_afm_fullopt(db_test_app): +def test_run_nio_afm_fullopt(db_test_app, get_structure): # type: (AiidaTestApp) -> None """Test running a calculation""" - from aiida.engine import run_get_node - from aiida.plugins import DataFactory - structure_data_cls = DataFactory('structure') + kind_data_cls = DataFactory('crystal17.kinds') basis_data_cls = DataFactory('crystal17.basisset') upload_basisset_family = basis_data_cls.upload_basisset_family @@ -420,23 +377,14 @@ def test_run_nio_afm_fullopt(db_test_app): "scf.post_scf": ["PPAN"] } - # Ni0 - atoms = crystal( - symbols=[28, 8], - basis=[[0, 0, 0], [0.5, 0.5, 0.5]], - spacegroup=225, - cellpar=[4.164, 4.164, 4.164, 90, 90, 90]) - atoms.set_tags([1, 1, 2, 2, 0, 0, 0, 0]) - instruct = structure_data_cls(ase=atoms) + instruct = get_structure("NiO_afm") kind_data = kind_data_cls(data={ "kind_names": ["Ni1", "Ni2", "O"], "spin_alpha": [True, False, False], "spin_beta": [False, True, False]}) - from aiida_crystal17.workflows.symmetrise_3d_struct import ( - Symmetrise3DStructure) sym_calc = run_get_node( - Symmetrise3DStructure, structure=instruct, symprec=0.01, + WorkflowFactory("crystal17.sym3d"), structure=instruct, symprec=0.01, compute={"primitive": True}).node instruct = sym_calc.get_outgoing().get_node_by_label("structure") symmetry = sym_calc.get_outgoing().get_node_by_label("symmetry") diff --git a/aiida_crystal17/data/symmetry.py b/aiida_crystal17/data/symmetry.py index 4885fed..c3ce4cc 100644 --- a/aiida_crystal17/data/symmetry.py +++ b/aiida_crystal17/data/symmetry.py @@ -3,6 +3,7 @@ from jsonschema import ValidationError as SchemeError import numpy as np +import spglib from aiida.common.utils import classproperty # from aiida.common.exceptions import ValidationError @@ -169,6 +170,16 @@ def num_symops(self): def hall_number(self): return self.get_attribute("hall_number", None) + @property + def spacegroup_info(self): + """ Translate Hall number to space group type information. + Returned as an attribute dict + """ + info = spglib.get_spacegroup_type(self.hall_number) + if info is None: + raise ValueError("the hall number could not be converted") + return AttributeDict(info) + def add_path(self, src_abs, dst_path): from aiida.common.exceptions import ModificationNotAllowed diff --git a/aiida_crystal17/gulp/calculations/gulp_abstract.py b/aiida_crystal17/gulp/calculations/gulp_abstract.py index e946bce..97150d1 100644 --- a/aiida_crystal17/gulp/calculations/gulp_abstract.py +++ b/aiida_crystal17/gulp/calculations/gulp_abstract.py @@ -45,7 +45,7 @@ def define(cls, spec): help=('atomic structure used to create the ' 'geometry section of .gin file content.')) spec.input( - 'potential', valid_type=DataFactory('dict'), + 'potential', valid_type=DataFactory('gulp.potential'), required=True, help=('parameters to create the ' 'potential section of the .gin file content.')) @@ -74,12 +74,16 @@ def define(cls, spec): # Significant errors but calculation can be used to restart spec.exit_code( 400, 'ERROR_GULP_RUN', - message='The main gulp output file flagged an error') + message='The main gulp output file flagged an unknown error') + spec.exit_code( + 410, 'ERROR_NOT_OPTIMISED', + message='The main gulp output file did not signal that an expected optimisation completed') spec.output(cls.link_output_results, valid_type=DataFactory('dict'), required=True, help='the data extracted from the main output file') + spec.default_output_node = cls.link_output_results def prepare_for_submission(self, tempfolder): """ diff --git a/aiida_crystal17/gulp/calculations/gulp_optimize.py b/aiida_crystal17/gulp/calculations/gulp_optimize.py index 46a13e9..9ce935f 100644 --- a/aiida_crystal17/gulp/calculations/gulp_optimize.py +++ b/aiida_crystal17/gulp/calculations/gulp_optimize.py @@ -9,6 +9,7 @@ class GulpOptCalculation(GulpAbstractCalculation): AiiDA calculation plugin to run the gulp executable, for single point energy calculations """ + def get_input_creation(self): return InputCreationOpt( outputs={"cif": self.metadata.options.out_cif_file_name} @@ -32,19 +33,30 @@ def define(cls, spec): spec.input('metadata.options.out_cif_file_name', valid_type=six.string_types, default='output.cif', help="name of the cif file to output with final geometry") + spec.input('metadata.options.use_input_kinds', + valid_type=bool, default=True, + help=( + "if True, use the atoms kinds from the input structure, " + "when creating the output structure")) # spec.input('metadata.options.out_str_file_name', # valid_type=six.string_types, default='output.str', # help="name of the str file (i.e. a CRYSTAL98 .gui file)") spec.input( - 'symmetry', valid_type=DataFactory('dict'), + 'symmetry', valid_type=DataFactory('crystal17.symmetry'), required=False, help=('parameters to create the symmetry section of the ' '.gin file content (for constrained optimisation).')) spec.exit_code( - 150, 'ERROR_CIF_FILE_MISSING', + 250, 'ERROR_CIF_FILE_MISSING', message='the output cif file was not found') + spec.exit_code( + 251, 'ERROR_MISSING_INPUT_STRUCTURE', + message='an input structure is required to create the output structure of an optimisation') + spec.exit_code( + 252, 'ERROR_CIF_INCONSISTENT', + message='the output cif file was not consistent with the input structure') spec.output(cls.link_output_structure, valid_type=DataFactory('structure'), diff --git a/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py b/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py index 1c7fbba..9a0b4ab 100644 --- a/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py +++ b/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py @@ -1,11 +1,12 @@ import os # noqa: F401 from jsonextended import edict +from aiida.plugins import DataFactory from aiida_crystal17 import __version__ from aiida_crystal17.tests.utils import AiidaTestApp # noqa: F401 from aiida_crystal17.tests import TEST_DIR # noqa: F401 from aiida_crystal17.gulp.parsers.write_input import ( # noqa: F401 InputCreationSingle, InputCreationOpt) -from aiida_crystal17.symmetry import convert_structure +from aiida_crystal17.symmetry import compute_symmetry_dict def write_input_file(icreate, file_like, structure, potential, @@ -15,27 +16,11 @@ def write_input_file(icreate, file_like, structure, potential, return icreate.get_content_hash() -def get_pyrite_structure(): - structure_data = { - "lattice": [[5.38, 0.000000, 0.000000], - [0.000000, 5.38, 0.000000], - [0.000000, 0.000000, 5.38]], - "fcoords": [[0.0, 0.0, 0.0], [0.5, 0.0, 0.5], [0.0, 0.5, 0.5], - [0.5, 0.5, 0.0], [0.338, 0.338, 0.338], - [0.662, 0.662, 0.662], [0.162, 0.662, 0.838], - [0.838, 0.338, 0.162], [0.662, 0.838, 0.162], - [0.338, 0.162, 0.838], [0.838, 0.162, 0.662], - [0.162, 0.838, 0.338]], - "symbols": ['Fe'] * 4 + ['S'] * 8, - "pbc": [True, True, True] - } - return convert_structure(structure_data, "aiida") - - def get_pyrite_potential_lj(): - return { - "pair_style": "lj", - "data": { + potential_cls = DataFactory("gulp.potential") + return potential_cls( + "lj", + { "atoms": { "Fe": { "Fe": { @@ -57,17 +42,15 @@ def get_pyrite_potential_lj(): } } } - } - } + }) -def test_run_single_lj(db_test_app): +def test_run_single_lj(db_test_app, get_structure): # type: (AiidaTestApp) -> None from aiida.engine import run_get_node - structure = get_pyrite_structure() - potential = db_test_app.get_data_node("dict", - dict=get_pyrite_potential_lj()) + structure = get_structure("pyrite") + potential = get_pyrite_potential_lj() # file_hash = write_input_file( # InputCreationSingle(), @@ -106,13 +89,12 @@ def test_run_single_lj(db_test_app): calc_node.outputs.results.get_dict(), expected, np_allclose=True) == {} -def test_run_optimize_lj(db_test_app): +def test_run_optimize_lj(db_test_app, get_structure): # type: (AiidaTestApp) -> None from aiida.engine import run_get_node - structure = get_pyrite_structure() - potential = db_test_app.get_data_node("dict", - dict=get_pyrite_potential_lj()) + structure = get_structure("pyrite") + potential = get_pyrite_potential_lj() parameters = db_test_app.get_data_node( "dict", dict={ "minimize": {"style": "cg", "max_iterations": 100}, @@ -157,3 +139,68 @@ def test_run_optimize_lj(db_test_app): 'warnings': []} assert edict.diff( calc_node.outputs.results.get_dict(), expected, np_allclose=True) == {} + + +def test_run_optimize_lj_with_symm(db_test_app, get_structure): + # type: (AiidaTestApp) -> None + from aiida.engine import run_get_node + from aiida.plugins import DataFactory + + structure = get_structure("pyrite") + symmetry = DataFactory('crystal17.symmetry')( + data=compute_symmetry_dict(structure, 0.01, None)) + potential = get_pyrite_potential_lj() + parameters = db_test_app.get_data_node( + "dict", dict={ + "minimize": {"style": "cg", "max_iterations": 100}, + "relax": {"type": "conp"}}) + + # file_hash = write_input_file( + # InputCreationOpt({"cif": "output.cif"}), + # os.path.join(TEST_DIR, "gulp_input_files", "optimize_lj_pyrite_symm.gin"), + # structure, potential, parameters=parameters, symmetry=symmetry) + # raise ValueError(file_hash) + + code = db_test_app.get_or_create_code('gulp.optimize') + builder = code.get_builder() + builder._update({"metadata": { + "options": { + "withmpi": False, + "resources": { + "num_machines": 1, + "num_mpiprocs_per_machine": 1, + }, + "max_wallclock_seconds": 30 + } + }}) + builder.structure = structure + builder.potential = potential + builder.parameters = parameters + builder.symmetry = symmetry + + calc_node = run_get_node(builder).node + + db_test_app.check_calculation( + calc_node, ["results", "structure", "retrieved"]) + + expected = { + 'energy_initial': -0.32809466, + 'optimised': True, + 'energy': -14.12566776, + 'energy_units': 'eV', + 'errors': [], + 'parser_class': 'GulpOptParser', + 'parser_errors': [], + 'parser_version': __version__, + 'parser_warnings': [], + 'warnings': [("Conditions for a minimum have not been satisfied. " + "However no lower point can be found - treat results with caution")]} + assert edict.diff( + calc_node.outputs.results.get_dict(), expected, np_allclose=True) == {} + + # file_regression.check( + # calc_node.outputs.retrieved.get_object_content('main.gout'), basename="optimize_lj_pyrite_symm.gout") + # file_regression.check( + # calc_node.outputs.retrieved.get_object_content('main.gin'), basename="optimize_lj_pyrite_symm.gin") + # file_regression.check( + # calc_node.outputs.retrieved.get_object_content('output.cif'), basename="optimize_lj_pyrite_symm.cif") diff --git a/aiida_crystal17/gulp/data/__init__.py b/aiida_crystal17/gulp/data/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/gulp/data/potential.py b/aiida_crystal17/gulp/data/potential.py new file mode 100644 index 0000000..df06822 --- /dev/null +++ b/aiida_crystal17/gulp/data/potential.py @@ -0,0 +1,116 @@ +import copy +from hashlib import md5 + +from aiida.common import exceptions +from aiida.orm import Data +from aiida.plugins.entry_point import load_entry_point, get_entry_point_names + + +class EmpiricalPotential(Data): + """ + Store the empirical potential data + """ + entry_name = 'gulp.potentials' + potential_filename = 'potential.pot' + + @classmethod + def list_pair_styles(cls): + return get_entry_point_names(cls.entry_name) + + @classmethod + def load_pair_style(cls, entry_name): + return load_entry_point(cls.entry_name, entry_name) + + def __init__(self, pair_style, potential_data, **kwargs): + # pair_style = kwargs.pop('pair_style', None) + # potential_data = kwargs.pop('data', None) + additional_data = kwargs.pop('additional', None) + super(EmpiricalPotential, self).__init__(**kwargs) + self.set_data(pair_style, potential_data, additional_data) + + def set_data(self, pair_style, potential_data, additional_data=None): + """ + Store the potential type (ex. Tersoff, EAM, LJ, ..) and data + """ + if pair_style is None: + raise ValueError("'pair_style' must be provided") + if pair_style not in self.list_pair_styles(): + raise ValueError("'pair_style' must be in: {}".format(self.list_pair_styles())) + potential_writer = self.load_pair_style(pair_style)() + + description = potential_writer.get_description() + content = potential_writer.create_string(potential_data) + + dictionary = { + 'pair_style': pair_style, + 'description': description, + 'data': potential_data, + 'input_lines_md5': md5(content.encode("utf-8")).hexdigest() + } + if additional_data is not None: + dictionary["additional"] = additional_data + + dictionary_backup = copy.deepcopy(self.get_dict()) + + try: + # Clear existing attributes and set the new dictionary + self.clear_attributes() + self._update_dict(dictionary) + except exceptions.ModificationNotAllowed: # pylint: disable=try-except-raise + # I reraise here to avoid to go in the generic 'except' below that would raise the same exception again + raise + except Exception: + # Try to restore the old data + self.clear_attributes() + self._update_dict(dictionary_backup) + raise + + def _update_dict(self, dictionary): + """Update the current dictionary with the keys provided in the dictionary. + + .. note:: works exactly as `dict.update()` where new keys are simply added and existing keys are overwritten. + + :param dictionary: a dictionary with the keys to substitute + """ + for key, value in dictionary.items(): + self.set_attribute(key, value) + + def get_dict(self): + """Return a dictionary with the parameters currently set. + + :return: dictionary + """ + return dict(self.attributes) + + def keys(self): + """Iterator of valid keys stored in the Dict object. + + :return: iterator over the keys of the current dictionary + """ + for key in self.attributes.keys(): + yield key + + def __getitem__(self, key): + return self.get_attribute(key) + + @property + def dict(self): + """Return an instance of `AttributeManager` that transforms the dictionary into an attribute dict. + + .. note:: this will allow one to do `node.dict.key` as well as `node.dict[key]`. + + :return: an instance of the `AttributeResultManager`. + """ + from aiida.orm.utils.managers import AttributeManager + return AttributeManager(self) + + @property + def pair_style(self): + return self.get_attribute('pair_style') + + @property + def input_lines_md5(self): + return self.get_attribute('input_lines_md5') + + def get_description(self): + return str(self.pair_style) diff --git a/aiida_crystal17/gulp/data/tests/__init__.py b/aiida_crystal17/gulp/data/tests/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/gulp/data/tests/test_potential.py b/aiida_crystal17/gulp/data/tests/test_potential.py new file mode 100644 index 0000000..d0e536f --- /dev/null +++ b/aiida_crystal17/gulp/data/tests/test_potential.py @@ -0,0 +1,35 @@ +from aiida.plugins import DataFactory + + +def get_potential_lj(): + return { + "atoms": { + "Fe": { + "Fe": { + "A": 1.0, + "B": 1.0, + "rmax": 12.0 + }, + "S": { + "A": 1.0, + "B": 1.0, + "rmax": 12.0 + } + }, + "S": { + "S": { + "A": 1.0, + "B": 1.0, + "rmax": 12.0 + } + } + } + } + + +def test_potential_lj(db_test_app, data_regression): + potential_cls = DataFactory("gulp.potential") + pot = potential_cls("lj", get_potential_lj()) + data_regression.check(pot.attributes) + + assert pot.pair_style == "lj" diff --git a/aiida_crystal17/gulp/data/tests/test_potential/test_potential_lj.yml b/aiida_crystal17/gulp/data/tests/test_potential/test_potential_lj.yml new file mode 100644 index 0000000..3fde3da --- /dev/null +++ b/aiida_crystal17/gulp/data/tests/test_potential/test_potential_lj.yml @@ -0,0 +1,19 @@ +data: + atoms: + Fe: + Fe: + A: 1.0 + B: 1.0 + rmax: 12.0 + S: + A: 1.0 + B: 1.0 + rmax: 12.0 + S: + S: + A: 1.0 + B: 1.0 + rmax: 12.0 +description: Lennard-Jones potential +input_lines_md5: a4b57884a1a782b5b5ac257425b416df +pair_style: lj diff --git a/aiida_crystal17/gulp/parsers/parse_main.py b/aiida_crystal17/gulp/parsers/parse_main.py index 51cb854..8bca9eb 100644 --- a/aiida_crystal17/gulp/parsers/parse_main.py +++ b/aiida_crystal17/gulp/parsers/parse_main.py @@ -1,6 +1,8 @@ """ A parser to read output from a standard CRYSTAL17 run """ +import warnings +from ase.io import read as ase_read from aiida.common import exceptions from aiida.parsers.parser import Parser from aiida.plugins import DataFactory @@ -12,6 +14,7 @@ class GulpSingleParser(Parser): """ Parser class for parsing output of a GULP single point energy calculation """ + def parse(self, **kwargs): """ Parse outputs, store results in database. @@ -52,6 +55,7 @@ class GulpOptParser(Parser): """ Parser class for parsing output of a GULP single point energy calculation """ + def parse(self, **kwargs): """ Parse outputs, store results in database. @@ -69,7 +73,8 @@ def parse(self, **kwargs): self.logger.info("parsing main out file") with output_folder.open(mainout_file) as handle: parser_result = parse_output( - handle, parser_class=self.__class__.__name__, final=True) + handle, parser_class=self.__class__.__name__, + final=True, optimise=True) errors = parser_result.nodes.results.get_attribute("errors") parser_errors = parser_result.nodes.results.get_attribute( @@ -85,19 +90,55 @@ def parse(self, **kwargs): self.out('results', parser_result.nodes.results) - # we only attempt to retrieve the cif file - # if the main file is parsed successfully - if parser_result.exit_code.status != 0: - return parser_result.exit_code - cif_file = self.node.get_option("out_cif_file_name") if cif_file not in output_folder.list_object_names(): + self.logger.error("the output cif file is missing") + if parser_result.exit_code.status != 0: + # if there was already an error identified, then return that + return parser_result.exit_code return self.exit_codes.ERROR_CIF_FILE_MISSING - # NOTE files are read as binary, by default, since aiida-core v1.0.0b3 - with output_folder.open(cif_file, mode="rb") as handle: - cif = DataFactory('cif')(file=handle) - - self.out('structure', cif.get_structure(converter="ase")) + # We do not use this method, since currently different kinds are set for each atom + # see aiidateam/aiida_core#2942 + # NOTE cif files are read as binary, by default, since aiida-core v1.0.0b3 + # with output_folder.open(cif_file, mode="rb") as handle: + # cif = DataFactory('cif')(file=handle) + # structure = cif.get_structure(converter="ase") + + with warnings.catch_warnings(): + # ase.io.read returns a warnings that can be ignored + # UserWarning: crystal system 'triclinic' is not interpreted for space group 1. + # This may result in wrong setting! + warnings.simplefilter("ignore", UserWarning) + with output_folder.open(cif_file, mode="r") as handle: + atoms = ase_read(handle, index=':', format="cif")[-1] + atoms.set_tags(0) + + if self.node.get_option("use_input_kinds"): + + if "structure" not in self.node.inputs: + self.logger.error("the input structure node is not set") + if parser_result.exit_code.status != 0: + return parser_result.exit_code + return self.exit_codes.ERROR_MISSING_INPUT_STRUCTURE + + in_structure = self.node.inputs.structure + in_atoms = in_structure.get_ase() + + if in_atoms.get_chemical_symbols() != atoms.get_chemical_symbols(): + self.logger.error( + "the input and cif structures have different atomic configurations") + if parser_result.exit_code.status != 0: + return parser_result.exit_code + return self.exit_codes.ERROR_CIF_INCONSISTENT + + out_structure = in_structure.clone() + out_structure.set_cell(atoms.cell) + out_structure.reset_sites_positions(atoms.positions) + + else: + out_structure = DataFactory('structure')(ase=atoms) + + self.out('structure', out_structure) return parser_result.exit_code diff --git a/aiida_crystal17/gulp/parsers/parse_output.py b/aiida_crystal17/gulp/parsers/parse_output.py index a672da2..f510a59 100644 --- a/aiida_crystal17/gulp/parsers/parse_output.py +++ b/aiida_crystal17/gulp/parsers/parse_output.py @@ -2,6 +2,7 @@ parse the main.gout file of a GULP run and create the required output nodes """ from collections import Mapping +import traceback from aiida.plugins import DataFactory from aiida.engine import ExitCode @@ -60,7 +61,7 @@ def __init__(self): # pylint: disable=too-many-locals,too-many-statements -def parse_output(file_handle, parser_class, exit_codes=None, final=False): +def parse_output(file_handle, parser_class, exit_codes=None, final=False, optimise=False): """ parse the main output file and create the required output nodes :param file_handle: handle to main output file @@ -68,6 +69,7 @@ def parse_output(file_handle, parser_class, exit_codes=None, final=False): :param exit_codes: allowed exit codes (defaults to ``GulpAbstractCalculation.exit_codes``) :param final: whether to expect a 'final' key in the results_data + :param optimise: whether to expect an 'optimised' key in the results_data :return parse_result @@ -88,12 +90,17 @@ def parse_output(file_handle, parser_class, exit_codes=None, final=False): try: _parse_main_output(file_handle.read(), results_data) except KeyError as err: + traceback.print_exc() parser_result.exit_code = exit_codes.ERROR_OUTPUT_PARSING results_data['parser_errors'].append("{}".format(err)) return parser_result - if results_data['errors']: + if "optimised" in results_data and not results_data["optimised"]: + parser_result.exit_code = exit_codes.ERROR_NOT_OPTIMISED + elif results_data['errors']: parser_result.exit_code = exit_codes.ERROR_GULP_RUN + elif optimise and "optimised" not in results_data: + parser_result.exit_code = exit_codes.ERROR_NOT_OPTIMISED idata = None fdata = None @@ -144,6 +151,11 @@ def _parse_main_output(outstr, data): if ' '.join(fields[:4]) == '**** Optimisation achieved ****': data['optimised'] = True + elif "Conditions for a minimum have not been satisfied. However" in line: + data['optimised'] = True + data['warnings'].append( + ("Conditions for a minimum have not been satisfied. " + "However no lower point can be found - treat results with caution")) elif "No variables to optimise - single point performed" in line: data['optimised'] = True data['warnings'].append( diff --git a/aiida_crystal17/gulp/parsers/tests/test_parse_main.py b/aiida_crystal17/gulp/parsers/tests/test_parse_main.py index 1f52854..997061b 100644 --- a/aiida_crystal17/gulp/parsers/tests/test_parse_main.py +++ b/aiida_crystal17/gulp/parsers/tests/test_parse_main.py @@ -1,4 +1,6 @@ import os + +# from aiida.cmdline.utils.common import get_calcjob_report from aiida_crystal17.gulp.parsers.parse_main import (GulpSingleParser, GulpOptParser) from aiida_crystal17.tests import TEST_DIR @@ -59,7 +61,32 @@ def test_optimize_no_cif(db_test_app): assert calcfunction.exit_status == calc_cls.exit_codes.ERROR_CIF_FILE_MISSING.status -def test_optimize(db_test_app): +def test_optimize_no_convergence(db_test_app): + # type: (AiidaTestApp) -> None + from aiida.orm import FolderData + retrieved = FolderData() + path = os.path.join(TEST_DIR, 'gulp_output_files', 'FAILED_OPT_main_out.gulp.out') + retrieved.put_object_from_file(path, "main.gout") + path = os.path.join(TEST_DIR, 'gulp_output_files', 'opt_reaxff_pyrite.cif') + calc_cls = db_test_app.get_calc_cls('gulp.optimize') + retrieved.put_object_from_file(path, "output.cif") + parser = GulpOptParser + node = db_test_app.generate_calcjob_node( + 'gulp.optimize', retrieved, options={"use_input_kinds": False}) + results, calcfunction = parser.parse_from_node(node) + # print(get_calcjob_report(node)) + # raise + assert calcfunction.is_finished + assert not calcfunction.is_finished_ok + assert calcfunction.exit_status == calc_cls.exit_codes.ERROR_NOT_OPTIMISED.status + + # the output structure should still be passed though + # TODO the test does not work in aiida-core <= 1.0.0b3 (fixed in #2960) + # assert "results" in results + # assert "structure" in results + + +def test_optimize_success(db_test_app): # type: (AiidaTestApp) -> None from aiida.orm import FolderData retrieved = FolderData() @@ -68,7 +95,8 @@ def test_optimize(db_test_app): path = os.path.join(TEST_DIR, 'gulp_output_files', 'opt_reaxff_pyrite.cif') retrieved.put_object_from_file(path, "output.cif") parser = GulpOptParser - node = db_test_app.generate_calcjob_node('gulp.optimize', retrieved) + node = db_test_app.generate_calcjob_node( + 'gulp.optimize', retrieved, options={"use_input_kinds": False}) results, calcfunction = parser.parse_from_node(node) if not calcfunction.is_finished_ok: raise AssertionError(calcfunction.attributes) diff --git a/aiida_crystal17/gulp/parsers/tests/test_write_input.py b/aiida_crystal17/gulp/parsers/tests/test_write_input.py index 8c278b4..ac33447 100644 --- a/aiida_crystal17/gulp/parsers/tests/test_write_input.py +++ b/aiida_crystal17/gulp/parsers/tests/test_write_input.py @@ -65,7 +65,8 @@ def test_create_geometry_with_symm(): "operations": [ [1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], [1, 1, 0, 0, 1, 1, 0, 0, 1, 0, 0, 0] - ] + ], + "equivalent_sites": [1, 2] } lines = icreate.create_geometry_lines(structure_data, symmetry_data) expected = [ @@ -113,7 +114,8 @@ def test_create_content_basic(): "operations": [ [1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], [1, 1, 0, 0, 1, 1, 0, 0, 1, 0, 0, 0] - ] + ], + "equivalent_sites": [1, 2] } lines = icreate.create_content( structure_data, potential_data, diff --git a/aiida_crystal17/gulp/parsers/write_input.py b/aiida_crystal17/gulp/parsers/write_input.py index 5fa38ba..aafd1eb 100644 --- a/aiida_crystal17/gulp/parsers/write_input.py +++ b/aiida_crystal17/gulp/parsers/write_input.py @@ -9,7 +9,7 @@ from aiida_crystal17.validation import validate_against_schema from aiida_crystal17.gulp.unit_styles import get_pressure from aiida_crystal17.symmetry import convert_structure, operation_cart_to_frac -from aiida_crystal17.parsers.gui_parse import get_crystal_type_name +from aiida_crystal17.parsers.raw.gui_parse import get_crystal_type_name class InputCreationBase(object): @@ -234,16 +234,25 @@ def create_geometry_lines(structure_data, symmetry_data=None): # add atomic sites lines.append('cartesian') - # for site in structure.sites: - # kind = structure.get_kind(site.kind_name) - # lines.append("{0} core {1:.6f} {2:.6f} {3:.6f}".format( - # kind.symbol, *site.position)) - for site in atoms: - lines.append("{0} core {1:.6f} {2:.6f} {3:.6f}".format( - site.symbol, *site.position)) - - # TODO if symmetry operations are specified, - # then only symmetry inequivalent sites should be added? + + if symmetry_data is not None: + # if symmetry operations are specified, + # then only symmetry inequivalent sites should be added + if "equivalent_sites" not in symmetry_data: + raise KeyError("symmetry data does not contain the 'equivalent_sites' key") + equivalent = symmetry_data["equivalent_sites"] + if atoms.get_number_of_atoms() != len(equivalent): + raise ValueError("number of atomic sites != number of symmetry equivalent sites") + used_equivalents = [] + for site, eq in zip(atoms, equivalent): + if eq not in used_equivalents: + lines.append("{0} core {1:.6f} {2:.6f} {3:.6f}".format( + site.symbol, *site.position)) + used_equivalents.append(eq) + else: + for site in atoms: + lines.append("{0} core {1:.6f} {2:.6f} {3:.6f}".format( + site.symbol, *site.position)) # TODO creating shell models diff --git a/aiida_crystal17/immigration/create_inputs.py b/aiida_crystal17/immigration/create_inputs.py index c199c8d..ab3d4a4 100644 --- a/aiida_crystal17/immigration/create_inputs.py +++ b/aiida_crystal17/immigration/create_inputs.py @@ -10,7 +10,7 @@ from aiida.plugins import DataFactory, CalculationFactory import six -from aiida_crystal17.parsers.inputd12_read import extract_data +from aiida_crystal17.parsers.raw.inputd12_read import extract_data from ejplugins.crystal import CrystalOutputPlugin diff --git a/aiida_crystal17/parsers/cry_main.py b/aiida_crystal17/parsers/cry_main.py index 27d059d..18bb6ab 100644 --- a/aiida_crystal17/parsers/cry_main.py +++ b/aiida_crystal17/parsers/cry_main.py @@ -4,7 +4,7 @@ from aiida.common import exceptions from aiida.parsers.parser import Parser -from aiida_crystal17.parsers.main_out import parse_main_out +from aiida_crystal17.parsers.raw.main_out import parse_main_out class CryMainParser(Parser): diff --git a/aiida_crystal17/parsers/raw/__init__.py b/aiida_crystal17/parsers/raw/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/parsers/gui_parse.py b/aiida_crystal17/parsers/raw/gui_parse.py similarity index 100% rename from aiida_crystal17/parsers/gui_parse.py rename to aiida_crystal17/parsers/raw/gui_parse.py diff --git a/aiida_crystal17/parsers/inputd12_read.py b/aiida_crystal17/parsers/raw/inputd12_read.py similarity index 100% rename from aiida_crystal17/parsers/inputd12_read.py rename to aiida_crystal17/parsers/raw/inputd12_read.py diff --git a/aiida_crystal17/parsers/inputd12_write.py b/aiida_crystal17/parsers/raw/inputd12_write.py similarity index 100% rename from aiida_crystal17/parsers/inputd12_write.py rename to aiida_crystal17/parsers/raw/inputd12_write.py diff --git a/aiida_crystal17/parsers/main_out.py b/aiida_crystal17/parsers/raw/main_out.py similarity index 86% rename from aiida_crystal17/parsers/main_out.py rename to aiida_crystal17/parsers/raw/main_out.py index 8d2abb3..ef376f8 100644 --- a/aiida_crystal17/parsers/main_out.py +++ b/aiida_crystal17/parsers/raw/main_out.py @@ -2,6 +2,7 @@ parse the main output file and create the required output nodes """ from collections import Mapping +import traceback # TODO remove dependancy on ejplugins? import ejplugins from aiida_crystal17.symmetry import convert_structure @@ -16,6 +17,7 @@ class OutputNodes(Mapping): """ a mapping of output nodes, with attribute access """ + def __init__(self): self._dict = { "results": None, @@ -71,6 +73,23 @@ def __init__(self): self.nodes = OutputNodes() +# a mapping of known error messages to exit codes, in order of importance +KNOWN_ERRORS = ( + ("END OF DATA IN INPUT DECK", "ERROR_CRYSTAL_INPUT"), + ("FORMAT ERROR IN INPUT DECK", "ERROR_CRYSTAL_INPUT"), + ("GEOMETRY DATA FILE NOT FOUND", "ERROR_CRYSTAL_INPUT"), + ("Wavefunction file can not be found", "ERROR_WAVEFUNCTION_NOT_FOUND"), # restart error + ("SCF ENDED - TOO MANY CYCLES", "UNCONVERGED_SCF"), + ("SCF FAILED", "UNCONVERGED_SCF"), # usually found after: SCF ENDED - TOO MANY CYCLES + ("GEOMETRY OPTIMIZATION FAILED", "UNCONVERGED_GEOMETRY"), # usually because run out of steps + ("CONVERGENCE TESTS UNSATISFIED", "UNCONVERGED_GEOMETRY"), # usually found after: OPT END - FAILED + ("OPT END - FAILED", "UNCONVERGED_GEOMETRY"), + ("BASIS SET LINEARLY DEPENDENT", "BASIS_SET_LINEARLY_DEPENDENT"), # occurs during geometry optimisations + ("SCF abnormal end", "ERROR_SCF_ABNORMAL_END"), # catch all error + ("MPI_Abort", "ERROR_MPI_ABORT") +) + + # pylint: disable=too-many-locals,too-many-statements def parse_main_out(fileobj, parser_class, init_struct=None, @@ -102,6 +121,7 @@ def parse_main_out(fileobj, parser_class, try: data = cryparse.read_file(fileobj, log_warnings=False) except IOError as err: + traceback.print_exc() parser_result.exit_code = exit_codes.ERROR_OUTPUT_PARSING results_data["parser_errors"].append( "Error parsing CRYSTAL 17 main output: {0}".format(err)) @@ -120,8 +140,6 @@ def parse_main_out(fileobj, parser_class, # to get (primitive) geometries (+ symmetries) for each opt step # Note the above files are only available for optimisation runs - if data["errors"]: - parser_result.exit_code = exit_codes.ERROR_CRYSTAL_RUN results_data["errors"] = data["errors"] results_data["warnings"] = data["warnings"] @@ -142,9 +160,6 @@ def parse_main_out(fileobj, parser_class, results_data["scf_iterations"] = len(init_scf_data) # TODO create TrajectoryData from init_scf_data data else: - # TODO new parsing error codes? - # ERROR **** EXTRN **** GEOMETRY DATA FILE NOT FOUND - EXTERNAL KEYWORD NOT ALLOWED - # parser_result.exit_code = exit_codes.ERROR_CRYSTAL_RUN pass # optimisation trajectory data @@ -184,6 +199,20 @@ def parse_main_out(fileobj, parser_class, # else: # arraydata = None + if data["errors"]: + # select the most appropriate exit code + exit_code = exit_codes.ERROR_CRYSTAL_RUN + for known_error_msg, code_name in KNOWN_ERRORS: + found = False + for error_msg in data["errors"]: + if known_error_msg in error_msg: + found = True + break + if found: + exit_code = exit_codes[code_name] + break + parser_result.exit_code = exit_code + return parser_result diff --git a/aiida_crystal17/parsers/tests/test_cry_main.py b/aiida_crystal17/parsers/tests/test_cry_main.py new file mode 100644 index 0000000..aa3755f --- /dev/null +++ b/aiida_crystal17/parsers/tests/test_cry_main.py @@ -0,0 +1,75 @@ +import os +import pytest +from aiida.orm import FolderData +# from aiida.cmdline.utils.common import get_calcjob_report +from aiida_crystal17.tests import TEST_DIR + + +@pytest.mark.parametrize('plugin_name', [ + "crystal17.main", +]) +def test_missing_output(db_test_app, plugin_name): + + retrieved = FolderData() + + calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved) + parser = db_test_app.get_parser_cls(plugin_name) + results, calcfunction = parser.parse_from_node(calc_node) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_failed, calcfunction.exit_status + assert calcfunction.exit_status == calc_node.process_class.exit_codes.ERROR_OUTPUT_FILE_MISSING.status + + +@pytest.mark.parametrize('plugin_name', [ + "crystal17.main", +]) +def test_empty_output(db_test_app, plugin_name): + + retrieved = FolderData() + with retrieved.open('main.out', 'w'): + pass + + calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved) + parser = db_test_app.get_parser_cls(plugin_name) + results, calcfunction = parser.parse_from_node(calc_node) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_failed, calcfunction.exit_status + assert calcfunction.exit_status == calc_node.process_class.exit_codes.ERROR_OUTPUT_PARSING.status + + +@pytest.mark.parametrize('plugin_name', [ + "crystal17.main", +]) +def test_failed_scf_convergence(db_test_app, plugin_name): + + retrieved = FolderData() + retrieved.put_object_from_file(os.path.join( + TEST_DIR, "output_files", "FAILED_SCF_bcc_iron.crystal.out"), "main.out") + + calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved) + parser = db_test_app.get_parser_cls(plugin_name) + results, calcfunction = parser.parse_from_node(calc_node) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_failed, calcfunction.exit_status + assert calcfunction.exit_status == calc_node.process_class.exit_codes.UNCONVERGED_SCF.status + + +@pytest.mark.parametrize('plugin_name', [ + "crystal17.main", +]) +def test_failed_geom_convergence(db_test_app, plugin_name): + + retrieved = FolderData() + retrieved.put_object_from_file(os.path.join( + TEST_DIR, "output_files", "FAILED_GEOM_mackinawite_opt.crystal.out"), "main.out") + + calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved) + parser = db_test_app.get_parser_cls(plugin_name) + results, calcfunction = parser.parse_from_node(calc_node) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_failed, calcfunction.exit_status + assert calcfunction.exit_status == calc_node.process_class.exit_codes.UNCONVERGED_GEOMETRY.status diff --git a/aiida_crystal17/parsers/tests/test_gui_parse.py b/aiida_crystal17/parsers/tests/test_gui_parse.py index 96088f9..b7a2149 100644 --- a/aiida_crystal17/parsers/tests/test_gui_parse.py +++ b/aiida_crystal17/parsers/tests/test_gui_parse.py @@ -3,7 +3,7 @@ import pytest from aiida_crystal17.tests import TEST_DIR -from aiida_crystal17.parsers.gui_parse import ( +from aiida_crystal17.parsers.raw.gui_parse import ( gui_file_read, gui_file_write, get_centering_code, get_crystal_type_code, structure_to_symmetry) diff --git a/aiida_crystal17/parsers/tests/test_inputd12_read.py b/aiida_crystal17/parsers/tests/test_inputd12_read.py index 9c0be25..4a4dd84 100644 --- a/aiida_crystal17/parsers/tests/test_inputd12_read.py +++ b/aiida_crystal17/parsers/tests/test_inputd12_read.py @@ -2,7 +2,7 @@ from aiida_crystal17.tests import TEST_DIR import pytest -from aiida_crystal17.parsers.inputd12_read import extract_data +from aiida_crystal17.parsers.raw.inputd12_read import extract_data from jsonextended import edict diff --git a/aiida_crystal17/parsers/tests/test_inputd12_write.py b/aiida_crystal17/parsers/tests/test_inputd12_write.py index 70f9a98..8096c2f 100644 --- a/aiida_crystal17/parsers/tests/test_inputd12_write.py +++ b/aiida_crystal17/parsers/tests/test_inputd12_write.py @@ -1,4 +1,4 @@ -from aiida_crystal17.parsers.inputd12_write import write_input +from aiida_crystal17.parsers.raw.inputd12_write import write_input def test_input_full(): diff --git a/aiida_crystal17/symmetry/symmetry.py b/aiida_crystal17/symmetry/symmetry.py index 75c3f74..178d70d 100644 --- a/aiida_crystal17/symmetry/symmetry.py +++ b/aiida_crystal17/symmetry/symmetry.py @@ -28,13 +28,7 @@ def frac_to_cartesian(lattice, fcoords): Nx3 array of cartesian coordinate """ - ccoords = [] - for i in fcoords: - x = i[0] * lattice[0][0] + i[1] * lattice[1][0] + i[2] * lattice[2][0] - y = i[0] * lattice[0][1] + i[1] * lattice[1][1] + i[2] * lattice[2][1] - z = i[0] * lattice[0][2] + i[1] * lattice[1][2] + i[2] * lattice[2][2] - ccoords.append([x, y, z]) - return ccoords + return np.einsum("ij, jk -> ik", fcoords, lattice).tolist() def cartesian_to_frac(lattice, ccoords): @@ -53,24 +47,7 @@ def cartesian_to_frac(lattice, ccoords): Nx3 array of fractional coordinate """ - det3 = np.linalg.det - - latt_tr = np.transpose(lattice) - - fcoords = [] - det_latt_tr = np.linalg.det(latt_tr) - for i in ccoords: - a = (det3([[i[0], latt_tr[0][1], latt_tr[0][2]], - [i[1], latt_tr[1][1], latt_tr[1][2]], - [i[2], latt_tr[2][1], latt_tr[2][2]]])) / det_latt_tr - b = (det3([[latt_tr[0][0], i[0], latt_tr[0][2]], - [latt_tr[1][0], i[1], latt_tr[1][2]], - [latt_tr[2][0], i[2], latt_tr[2][2]]])) / det_latt_tr - c = (det3([[latt_tr[0][0], latt_tr[0][1], i[0]], - [latt_tr[1][0], latt_tr[1][1], i[1]], - [latt_tr[2][0], latt_tr[2][1], i[2]]])) / det_latt_tr - fcoords.append([a, b, c]) - return fcoords + return np.linalg.solve(np.array(lattice).T, np.array(ccoords).T).T.tolist() def prepare_for_spglib(structure): @@ -165,6 +142,7 @@ def compute_symmetry_dict(structure, symprec, angle_tolerance): "hall_number": dataset["hall_number"], "basis": "fractional", "operations": operations, + "equivalent_sites": dataset["equivalent_atoms"].tolist(), "computation": { "symmetry_program": "spglib", "symmetry_version": spglib.__version__, @@ -512,53 +490,6 @@ def affine_to_operation(affine_matrix): return rotation + translation -def generate_full_symmops(operations, tolerance=0.3): - """Recursive algorithm to permute through all possible combinations of the - initially supplied symmetry operations to arrive at a complete set of - operations mapping a single atom to all other equivalent atoms in the - point group. This assumes that the initial number already uniquely - identifies all operations. - - adapted from pymatgen.symmetry.analyzer.generate_full_symmops - - Parameters - ---------- - operations: list - Nx9 representing symmetry operation as a flattened list; - (r00, r01, r02, r10, r11, r12, r20, r21, r22, t0, t1, t2) - tolerance : float - Distance tolerance to consider sites as symmetrically equivalent - - Parameters - ---------- - list - Nx9 representing symmetry operation as a flattened list; - (r00, r01, r02, r10, r11, r12, r20, r21, r22, t0, t1, t2) - - """ - unitary = np.eye(4) - generators = [operation_to_affine(op) for op in operations - if not np.allclose(operation_to_affine(op), unitary)] - if not generators: - # C1 symmetry breaks assumptions in the algorithm afterwards - return operations - else: - full = list(generators) - - for g in full: - for s in generators: - op = np.dot(g, s) - d = np.abs(full - op) < tolerance - if not np.any(np.all(np.all(d, axis=2), axis=1)): - full.append(op) - - d = np.abs(full - unitary) < tolerance - if not np.any(np.all(np.all(d, axis=2), axis=1)): - full.append(unitary) - - return [affine_to_operation(op2) for op2 in full] - - def convert_structure(structure, out_type): """convert an AiiDA, ASE or dict object to another type diff --git a/aiida_crystal17/tests/cif_files/__init__.py b/aiida_crystal17/tests/cif_files/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/tests/cif_files/pyrite.cif b/aiida_crystal17/tests/cif_files/pyrite.cif new file mode 100644 index 0000000..b2b6dcf --- /dev/null +++ b/aiida_crystal17/tests/cif_files/pyrite.cif @@ -0,0 +1,77 @@ +#------------------------------------------------------------------------------ +#$Date: 2016-02-18 13:08:31 +0200 (Thu, 18 Feb 2016) $ +#$Revision: 176725 $ +#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010011.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/. The original data for this entry +# were provided the American Mineralogist Crystal Structure Database, +# http://rruff.geo.arizona.edu/AMS/amcsd.php +# +# The file may be used within the scientific community so long as +# proper attribution is given to the journal article from which the +# data were obtained. +# +data_9010011 +loop_ +_publ_author_name +'Ramsdell, L. S.' +_publ_section_title +; + The crystal structures of some metallic sulfides + Locality: natural, unknown +; +_journal_name_full 'American Mineralogist' +_journal_page_first 281 +_journal_page_last 304 +_journal_volume 10 +_journal_year 1925 +_chemical_formula_sum 'Fe S2' +_chemical_name_mineral Pyrite +_space_group_IT_number 205 +_symmetry_space_group_name_Hall '-P 2ac 2ab 3' +_symmetry_space_group_name_H-M 'P a -3' +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_length_a 5.38 +_cell_length_b 5.38 +_cell_length_c 5.38 +_cell_volume 155.721 +_exptl_crystal_density_diffrn 5.118 +_cod_original_sg_symbol_H-M 'P a 3' +_cod_database_code 9010011 +loop_ +_symmetry_equiv_pos_as_xyz +x,y,z +1/2+z,x,1/2-y +z,1/2-x,1/2+y +1/2-z,1/2+x,y +-z,-x,-y +1/2+y,1/2-z,-x +1/2-y,-z,1/2+x +-y,1/2+z,1/2-x +y,z,x +x,1/2-y,1/2+z +1/2-x,1/2+y,z +1/2+x,y,1/2-z +-x,-y,-z +1/2-z,-x,1/2+y +-z,1/2+x,1/2-y +1/2+z,1/2-x,-y +z,x,y +1/2-y,1/2+z,x +1/2+y,z,1/2-x +y,1/2-z,1/2+x +-y,-z,-x +-x,1/2+y,1/2-z +1/2+x,1/2-y,-z +1/2-x,-y,1/2+z +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Fe 0.00000 0.00000 0.00000 +S 0.33800 0.33800 0.33800 \ No newline at end of file diff --git a/aiida_crystal17/tests/gulp_input_files/optimize_lj_pyrite_symm.gin b/aiida_crystal17/tests/gulp_input_files/optimize_lj_pyrite_symm.gin new file mode 100644 index 0000000..b9e3d0e --- /dev/null +++ b/aiida_crystal17/tests/gulp_input_files/optimize_lj_pyrite_symm.gin @@ -0,0 +1,116 @@ +optimise verb conp cg + +# Geometry +name main-geometry +vectors +5.380000 0.000000 0.000000 +0.000000 5.380000 0.000000 +0.000000 0.000000 5.380000 +cartesian +Fe core 0.000000 0.000000 0.000000 +S core 1.818440 1.818440 1.818440 +symmetry_cell cubic +symmetry_operator +-1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.00000 +symmetry_operator +-1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 1.00000 0.50000 +symmetry_operator + 1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.50000 +symmetry_operator + 1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.00000 +symmetry_operator +-1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.00000 +symmetry_operator +-1.00000 0.00000 0.00000 0.00000 + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.50000 +symmetry_operator + 1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.50000 +symmetry_operator + 0.00000 1.00000 0.00000 0.00000 + 0.00000 0.00000 1.00000 0.00000 + 1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.00000 +-1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.50000 + 1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.50000 +-1.00000 0.00000 0.00000 0.00000 +symmetry_operator + 0.00000 1.00000 0.00000 0.00000 + 0.00000 0.00000 -1.00000 0.50000 +-1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.00000 + 0.00000 0.00000 1.00000 0.50000 + 1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 -1.00000 0.00000 0.50000 + 0.00000 0.00000 1.00000 0.00000 +-1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 1.00000 0.00000 0.50000 + 0.00000 0.00000 -1.00000 0.00000 + 1.00000 0.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 1.00000 0.00000 + 1.00000 0.00000 0.00000 0.00000 + 0.00000 1.00000 0.00000 0.00000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.00000 +-1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.00000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.00000 +-1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 1.00000 0.00000 + 1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 1.00000 0.50000 +-1.00000 0.00000 0.00000 0.00000 + 0.00000 -1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.50000 + 1.00000 0.00000 0.00000 0.00000 + 0.00000 1.00000 0.00000 0.50000 +symmetry_operator + 0.00000 0.00000 -1.00000 0.50000 + 1.00000 0.00000 0.00000 0.50000 + 0.00000 -1.00000 0.00000 0.00000 +symmetry_operator + 0.00000 0.00000 1.00000 0.50000 +-1.00000 0.00000 0.00000 0.50000 + 0.00000 1.00000 0.00000 0.00000 + +# Force Field +lennard 12 6 +Fe Fe 1.0 1.0 12.0 +Fe S 1.0 1.0 12.0 +S S 1.0 1.0 12.0 + +# Other Options +maxcyc opt 100 + +# External Outputs +output cif output.cif diff --git a/aiida_crystal17/tests/gulp_output_files/FAILED_OPT_main_out.gulp.out b/aiida_crystal17/tests/gulp_output_files/FAILED_OPT_main_out.gulp.out new file mode 100644 index 0000000..c1f7b16 --- /dev/null +++ b/aiida_crystal17/tests/gulp_output_files/FAILED_OPT_main_out.gulp.out @@ -0,0 +1,267 @@ +******************************************************************************** +* GENERAL UTILITY LATTICE PROGRAM * +* Julian Gale * +* Nanochemistry Research Institute * +* Department of Chemistry * +* Curtin University, Western Australia * +******************************************************************************** +* Version = 4.0.3 * Last modified = 20th April 2012 * +******************************************************************************** +* optimise - perform optimisation run * +* conv - constant volume calculation * +* compare - compare initial and final structures * +* conjugate - use conjugate gradients minimiser * +******************************************************************************** +* Marcasite optimisation * +******************************************************************************** + + + Job Started at 19:10.41 29th April 2017 + + Number of CPUs = 1 + + + Total number of configurations input = 1 + +******************************************************************************** +* Input for Configuration = 1 : marcasite * +******************************************************************************** + + Formula = Fe2S4 + + Number of irreducible atoms/shells = 2 + + + Total number atoms/shells = 6 + + Dimensionality = 3 : Bulk + + + Symmetry : + + Crystal family : Orthorhombic + Crystal class (Groth - 1921) : Orthorhombic Bipyramidal + + Space group (centrosymmetric) : P N N M + + Patterson group : P m m m + + Cartesian lattice vectors (Angstroms) : + + 5.390000 0.000000 0.000000 + 0.000000 4.440000 0.000000 + 0.000000 0.000000 3.370000 + + Cell parameters (Angstroms/Degrees): + + a = 5.3900 alpha = 90.0000 + b = 4.4400 beta = 90.0000 + c = 3.3700 gamma = 90.0000 + + Initial cell volume = 80.649492 Angs**3 + + Temperature of configuration = 0.000 K + + Pressure of configuration = 0.000 GPa + + Fractional coordinates of asymmetric unit : + +-------------------------------------------------------------------------------- + No. Atomic x y z Charge Occupancy + Label (Frac) (Frac) (Frac) (e) (Frac) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.500000 0.00000 1.000000 + 2 S c 0.875000 * 0.703000 * 0.000000 0.00000 1.000000 +-------------------------------------------------------------------------------- + + + +******************************************************************************** +* General input information * +******************************************************************************** + + Species output for all configurations : + +-------------------------------------------------------------------------------- + Species Type Atomic Atomic Charge Radii (Angs) Library + Number Mass (e) Cova Ionic VDW Symbol +-------------------------------------------------------------------------------- + S Core 16 32.07 0.000000 1.020 0.000 1.700 + Fe Core 26 55.85 0.000000 1.340 0.000 2.000 +-------------------------------------------------------------------------------- + + + Lattice summation method = Ewald (3-D) + = Parry (2-D) + = Saunders et al (1-D) + Accuracy factor for lattice sums = 12.000 + + + Time limit = Infinity + + Maximum range for interatomic potentials = 100000.000000 Angstroms + + ReaxFF forcefield to be used + + ReaxFF Coulomb cutoff = 10.0000 Ang + ReaxFF VDW cutoff = 10.0000 Ang + ReaxFF H-bond cutoff = 7.5000 Ang + + ReaxFF pairwise bond order threshold = 0.00100000000000 + ReaxFF angle/torsion bond order threshold = 0.00100000000000 + ReaxFF bond order double product threshold = 0.00000100000000 + ReaxFF bond order triple product threshold = 0.00100000000000 + ReaxFF hydrogen-bond bond order threshold = 0.01000000000000 + + +******************************************************************************** +* Output for configuration 1 : marcasite * +******************************************************************************** + + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = 0.00000000 eV + ReaxFF force field = -22.66571476 eV + Monopole - monopole (real) = 0.00000000 eV + Monopole - monopole (recip)= 0.00000000 eV + Monopole - monopole (total)= 0.00000000 eV +-------------------------------------------------------------------------------- + Total lattice energy = -22.66571476 eV +-------------------------------------------------------------------------------- + Total lattice energy = -2186.8950 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + + Number of variables = 2 + + Maximum number of calculations = 1000 + Maximum Hessian update interval = 10 + Maximum step size = 1.000000000 + Maximum parameter tolerance = 0.000010000 + Maximum function tolerance = 0.000010000 + Maximum gradient tolerance = 0.001000000 + Maximum gradient component = 0.010000000 + + Symmetry constrained optimisation + + Conjugate gradient optimiser to be used + + Start of bulk optimisation : + + Cycle: 0 Energy: -22.665715 Gnorm: 13.833430 CPU: 0.013 + Cycle: 1 Energy: -23.094360 Gnorm: 12.747505 CPU: 0.022 + Cycle: 2 Energy: -23.158486 Gnorm: 8.150520 CPU: 0.031 + Cycle: 3 Energy: -23.260101 Gnorm: 1.108541 CPU: 0.043 + Cycle: 4 Energy: -23.261664 Gnorm: 0.122820 CPU: 0.052 + Cycle: 5 Energy: -23.261685 Gnorm: 0.015176 CPU: 0.062 + Cycle: 6 Energy: -23.261685 Gnorm: 0.005704 CPU: 0.071 + Cycle: 7 Energy: -23.261685 Gnorm: 0.005597 CPU: 0.080 + Cycle: 8 Energy: -23.261685 Gnorm: 0.005630 CPU: 0.089 + Cycle: 9 Energy: -23.261685 Gnorm: 0.005631 CPU: 0.098 + Cycle: 10 Energy: -23.261685 Gnorm: 0.005631 CPU: 0.106 + Cycle: 11 Energy: -23.261685 Gnorm: 0.005631 CPU: 0.115 + Cycle: 12 Energy: -23.261685 Gnorm: 0.005631 CPU: 0.124 + Cycle: 13 Energy: -23.261685 Gnorm: 0.005631 CPU: 0.134 + Cycle: 14 Energy: -23.261685 Gnorm: 0.005631 CPU: 0.144 + Cycle: 15 Energy: -23.261685 Gnorm: 0.005631 CPU: 0.153 + Cycle: 16 Energy: -23.261685 Gnorm: 0.005631 CPU: 0.162 + Cycle: 17 Energy: -23.261685 Gnorm: 0.005631 CPU: 0.170 + + + **** Too many failed attempts to optimise **** + + Final energy = -23.26168512 eV + Final Gnorm = 0.00563073 + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = 0.00000000 eV + ReaxFF force field = -23.26168512 eV + Monopole - monopole (real) = 0.00000000 eV + Monopole - monopole (recip)= 0.00000000 eV + Monopole - monopole (total)= 0.00000000 eV +-------------------------------------------------------------------------------- + Total lattice energy = -23.26168512 eV +-------------------------------------------------------------------------------- + Total lattice energy = -2244.3970 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + Final asymmetric unit coordinates : + +-------------------------------------------------------------------------------- + No. Atomic x y z Radius + Label (Frac) (Frac) (Frac) (Angs) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.500000 0.000000 + 2 S c 0.890854 0.674398 0.000000 0.000000 +-------------------------------------------------------------------------------- + + Final internal derivatives : + +-------------------------------------------------------------------------------- + No. Atomic a b c Radius + Label (eV) (eV) (eV) (eV/Angs) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.000000 + 2 S c 0.007586 -0.008323 0.000000 0.000000 +-------------------------------------------------------------------------------- + Maximum abs 0.007586 0.008323 0.000000 0.000000 +-------------------------------------------------------------------------------- + + Comparison of initial and final structures : + +-------------------------------------------------------------------------------- + Parameter Initial value Final value Difference Units Percent +-------------------------------------------------------------------------------- + 1 x 0.000000 0.000000 0.000000 Fractional 0.00 + 1 y 0.000000 0.000000 0.000000 Fractional 0.00 + 1 z 0.500000 0.500000 0.000000 Fractional 0.00 + 2 x 0.875000 0.890854 0.015854 Fractional 1.81 + 2 y 0.703000 0.674398 0.028602 Fractional 4.07 + 2 z 0.000000 0.000000 0.000000 Fractional 0.00 +-------------------------------------------------------------------------------- + + + + Final charges from ReaxFF : + +-------------------------------------------------------------------------------- + Atom no. Atomic No. Charge +-------------------------------------------------------------------------------- + 1 26 0.3483165 + 2 26 0.3483165 + 3 16 -0.1741582 + 4 16 -0.1741582 + 5 16 -0.1741582 + 6 16 -0.1741582 +-------------------------------------------------------------------------------- + + + Time to end of optimisation = 0.1791 seconds + + + Peak dynamic memory used = 0.48 MB + + + Timing analysis for GULP : + +-------------------------------------------------------------------------------- + Task / Subroutine Time (Seconds) +-------------------------------------------------------------------------------- + Calculation of reaxFF energy and derivatives 0.1621 + Electronegativity equalisation 0.0102 + Symmetry generation of equivalent positions 0.0003 +-------------------------------------------------------------------------------- + Total CPU time 0.1791 +-------------------------------------------------------------------------------- + + + CIF file written as optimised.cif + STR file written as optimitsed.str + + + Job Finished at 19:10.41 29th April 2017 + diff --git a/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite_symm.cif b/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite_symm.cif new file mode 100644 index 0000000..8e434de --- /dev/null +++ b/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite_symm.cif @@ -0,0 +1,33 @@ +data_main-geometry + +_audit_creation_method 'generated by GULP' + +_symmetry_space_group_name_H-M 'P 1' +_symmetry_Int_Tables_number 1 +_symmetry_cell_setting triclinic + +_cell_length_a 2.5022 +_cell_length_b 2.5022 +_cell_length_c 2.5022 +_cell_angle_alpha 90.0000 +_cell_angle_beta 90.0000 +_cell_angle_gamma 90.0000 + +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy + Fe 0.00000 0.00000 0.00000 1.0000 + Fe 0.50000 0.00000 0.50000 1.0000 + Fe 0.50000 0.50000 0.00000 1.0000 + Fe 0.00000 0.50000 0.50000 1.0000 + S 0.30426 0.30426 0.30426 1.0000 + S 0.69574 0.69574 0.69574 1.0000 + S 0.19574 0.69574 0.80426 1.0000 + S 0.80426 0.30426 0.19574 1.0000 + S 0.80426 0.19574 0.69574 1.0000 + S 0.19574 0.80426 0.30426 1.0000 + S 0.69574 0.80426 0.19574 1.0000 + S 0.30426 0.19574 0.80426 1.0000 diff --git a/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite_symm.gout b/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite_symm.gout new file mode 100644 index 0000000..6f52f63 --- /dev/null +++ b/aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite_symm.gout @@ -0,0 +1,483 @@ +******************************************************************************** +* GENERAL UTILITY LATTICE PROGRAM * +* Julian Gale * +* Curtin Institute for Computation * +* Department of Chemistry * +* Curtin University, Western Australia * +******************************************************************************** +* Version = 4.5.3 * Last modified = 19th April 2017 * +******************************************************************************** +* optimise - perform optimisation run * +* conp - constant pressure calculation * +******************************************************************************** + + Job Started at 19:48.42 17th June 2019 + + Number of CPUs = 1 + + + Total number of configurations input = 1 + +******************************************************************************** +* Input for Configuration = 1 : main-geometry * +******************************************************************************** + + Formula = Fe4S8 + + Number of irreducible atoms/shells = 2 + + + Total number atoms/shells = 12 + + Dimensionality = 3 : Bulk + + + Cell type = Cubic + + Number of symmetry operators = 24 + +-------------------------------------------------------------------------------- + Operator : Rotation matrix : Translation vector +-------------------------------------------------------------------------------- + 1 1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.000000 + 2 -1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.000000 + 3 -1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.500000 + 4 1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.500000 + 5 1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.000000 + 6 -1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.000000 + 7 -1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.500000 + 8 1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.500000 + 9 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000000 0.000000 + 10 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.000000 + -1.000000 0.000000 0.000000 0.000000 + 11 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.500000 + 1.000000 0.000000 0.000000 0.000000 + 12 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.500000 + -1.000000 0.000000 0.000000 0.000000 + 13 0.000000 1.000000 0.000000 0.000000 + 0.000000 0.000000 -1.000000 0.500000 + -1.000000 0.000000 0.000000 0.500000 + 14 0.000000 -1.000000 0.000000 0.000000 + 0.000000 0.000000 1.000000 0.500000 + 1.000000 0.000000 0.000000 0.500000 + 15 0.000000 -1.000000 0.000000 0.500000 + 0.000000 0.000000 1.000000 0.000000 + -1.000000 0.000000 0.000000 0.500000 + 16 0.000000 1.000000 0.000000 0.500000 + 0.000000 0.000000 -1.000000 0.000000 + 1.000000 0.000000 0.000000 0.500000 + 17 0.000000 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.000000 + 18 0.000000 0.000000 -1.000000 0.000000 + -1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.000000 + 19 0.000000 0.000000 -1.000000 0.000000 + -1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.500000 + 20 0.000000 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.500000 + 21 0.000000 0.000000 1.000000 0.500000 + -1.000000 0.000000 0.000000 0.000000 + 0.000000 -1.000000 0.000000 0.500000 + 22 0.000000 0.000000 -1.000000 0.500000 + 1.000000 0.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 0.500000 + 23 0.000000 0.000000 -1.000000 0.500000 + 1.000000 0.000000 0.000000 0.500000 + 0.000000 -1.000000 0.000000 0.000000 + 24 0.000000 0.000000 1.000000 0.500000 + -1.000000 0.000000 0.000000 0.500000 + 0.000000 1.000000 0.000000 0.000000 +-------------------------------------------------------------------------------- + + Cartesian lattice vectors (Angstroms) : + + 5.380000 0.000000 0.000000 + 0.000000 5.380000 0.000000 + 0.000000 0.000000 5.380000 + + Cell parameters (Angstroms/Degrees): + + a = 5.3800 alpha = 90.0000 + b = 5.3800 beta = 90.0000 + c = 5.3800 gamma = 90.0000 + + Initial cell volume = 155.720872 Angs**3 + + Temperature of configuration = 0.000 K + + Pressure of configuration = 0.000 GPa + + Fractional coordinates of asymmetric unit : + +-------------------------------------------------------------------------------- + No. Atomic x y z Charge Occupancy + Label (Frac) (Frac) (Frac) (e) (Frac) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.00000 1.000000 + 2 S c 0.338000 * 0.338000 0.338000 0.00000 1.000000 +-------------------------------------------------------------------------------- + + + Constraints : + +-------------------------------------------------------------------------------- + Constraint no. Unconstrained Constrained Coefficient Offset + Variable Variable +-------------------------------------------------------------------------------- + 1 2 x 2 y 1.00000 0.0000 + 2 2 x 2 z 1.00000 0.0000 +-------------------------------------------------------------------------------- + + +******************************************************************************** +* General input information * +******************************************************************************** + + Species output for all configurations : + +-------------------------------------------------------------------------------- + Species Type Atomic Atomic Charge Radii (Angs) Library + Number Mass (e) Cova Ionic VDW Symbol +-------------------------------------------------------------------------------- + Fe Core 26 55.85 0.000000 1.340 0.000 2.000 + S Core 16 32.07 0.000000 1.020 0.000 1.700 +-------------------------------------------------------------------------------- + + + Lattice summation method = Ewald (3-D) + = Parry (2-D) + = Saunders et al (1-D) + Accuracy factor for lattice sums = 12.000 + + + Time limit = Infinity + + Maximum range for interatomic potentials = 100000.000000 Angstroms + + General interatomic potentials : + +-------------------------------------------------------------------------------- +Atom Types Potential Parameter Value Units Cutoffs(Ang) + 1 2 Min / Max +-------------------------------------------------------------------------------- +Fe c Fe c Lennard Lennard-Jones A 1.0000000 eV*Ang^m 0.000 12.000 + Lennard-Jones B 1.0000000 eV*Ang^n + Exponent m 12 None + Exponent n 6 None +-------------------------------------------------------------------------------- +S c Fe c Lennard Lennard-Jones A 1.0000000 eV*Ang^m 0.000 12.000 + Lennard-Jones B 1.0000000 eV*Ang^n + Exponent m 12 None + Exponent n 6 None +-------------------------------------------------------------------------------- +S c S c Lennard Lennard-Jones A 1.0000000 eV*Ang^m 0.000 12.000 + Lennard-Jones B 1.0000000 eV*Ang^n + Exponent m 12 None + Exponent n 6 None +-------------------------------------------------------------------------------- + +******************************************************************************** +* Output for configuration 1 : main-geometry * +******************************************************************************** + + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = -0.32809466 eV + Monopole - monopole (real) = 0.00000000 eV + Monopole - monopole (recip)= 0.00000000 eV + Monopole - monopole (total)= 0.00000000 eV +-------------------------------------------------------------------------------- + Total lattice energy = -0.32809466 eV +-------------------------------------------------------------------------------- + Total lattice energy = -31.6561 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + + Number of variables = 7 + + Maximum number of calculations = 100 + Maximum Hessian update interval = 10 + Maximum step size = 1.000000000 + Maximum parameter tolerance = 0.000010000 + Maximum function tolerance = 0.000010000 + Maximum gradient tolerance = 0.001000000 + Maximum gradient component = 0.010000000 + + Symmetry constrained optimisation + + Cell parameters to be optimised using strains + + Newton-Raphson optimiser to be used + + BFGS hessian update to be used + + Start of bulk optimisation : + + Cycle: 0 Energy: -0.328095 Gnorm: 0.165131 CPU: 0.006 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = -0.970061 + Cycle: 1 Energy: -8.690305 Gnorm: 3.277775 CPU: 0.013 + ** Hess reset due to cos < rst + ** Cos = -0.970061 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = -0.998542 + Cycle: 2 Energy: -13.201238 Gnorm: 3.141211 CPU: 0.031 + ** Hess reset due to cos < rst + ** Cos = -0.998542 + ** Hess reset due to cncadd and drop + ** Hessian calculated ** + ** Cosine = 0.230524 + Cycle: 3 Energy: -13.589192 Gnorm: 0.583523 CPU: 0.048 + ** Cosine = -0.484987 + ** Hess reset due to cos < rst + ** Cos = -0.484987 + ** Hessian calculated ** + ** Cosine = 0.072954 + Cycle: 4 Energy: -13.590423 Gnorm: 0.486225 CPU: 0.067 + ** Cosine = -0.696510 + ** Hess reset due to cos < rst + ** Cos = -0.696510 + ** Hessian calculated ** + ** Cosine = -0.489950 + Cycle: 5 Energy: -13.592160 Gnorm: 0.852197 CPU: 0.086 + ** Hess reset due to cos < rst + ** Cos = -0.489950 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = 0.059936 + Cycle: 6 Energy: -13.594571 Gnorm: 0.706026 CPU: 0.105 + ** Cosine = -0.573427 + ** Hess reset due to cos < rst + ** Cos = -0.573427 + ** Hessian calculated ** + ** Cosine = -0.476590 + Cycle: 7 Energy: -13.597744 Gnorm: 1.198917 CPU: 0.125 + ** Hess reset due to cos < rst + ** Cos = -0.476590 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = 0.041715 + Cycle: 8 Energy: -13.601974 Gnorm: 0.985504 CPU: 0.147 + ** Cosine = -0.321101 + ** Hess reset due to cos < rst + ** Cos = -0.321101 + ** Hessian calculated ** + ** Cosine = -0.470942 + Cycle: 9 Energy: -13.608048 Gnorm: 1.722791 CPU: 0.166 + ** Hess reset due to cos < rst + ** Cos = -0.470942 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = 0.040337 + Cycle: 10 Energy: -13.616599 Gnorm: 1.385738 CPU: 0.187 + ** Cosine = -0.318345 + ** Hess reset due to cos < rst + ** Cos = -0.318345 + ** Hessian calculated ** + ** Cosine = -0.472226 + Cycle: 11 Energy: -13.629988 Gnorm: 2.623132 CPU: 0.207 + ** Hess reset due to cos < rst + ** Cos = -0.472226 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = 0.040458 + Cycle: 12 Energy: -13.649648 Gnorm: 2.032166 CPU: 0.227 + ** Cosine = -0.363203 + ** Hess reset due to cos < rst + ** Cos = -0.363203 + ** Hessian calculated ** + ** Cosine = -0.470348 + Cycle: 13 Energy: -13.682509 Gnorm: 4.371509 CPU: 0.247 + ** Hess reset due to cos < rst + ** Cos = -0.470348 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = 0.028426 + Cycle: 14 Energy: -13.732715 Gnorm: 3.169181 CPU: 0.266 + ** Cosine = -0.188848 + ** Hess reset due to cos < rst + ** Cos = -0.188848 + ** Hessian calculated ** + ** Cosine = -0.464423 + Cycle: 15 Energy: -13.839325 Gnorm: 9.249585 CPU: 0.287 + ** Hess reset due to cos < rst + ** Cos = -0.464423 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = -0.045982 + Cycle: 16 Energy: -13.986478 Gnorm: 5.898337 CPU: 0.307 + ** Hess reset due to cos < rst + ** Cos = -0.045982 + ** Hessian calculated ** + ** Cosine = -0.381745 + Cycle: 17 Energy: -14.099725 Gnorm: 11.969372 CPU: 0.328 + ** Hess reset due to cos < rst + ** Cos = -0.381745 + ** Hessian calculated ** + ** Trimming pvect back + ** Cosine = -0.226201 + Cycle: 18 Energy: -14.123562 Gnorm: 9.567450 CPU: 0.349 + ** Hess reset due to cos < rst + ** Cos = -0.226201 + ** Hess reset due to cncadd and drop + ** Hessian calculated ** + ** Cosine = -0.234591 + Cycle: 19 Energy: -14.125483 Gnorm: 8.979574 CPU: 0.371 + ** Hess reset due to cos < rst + ** Cos = -0.234591 + ** Hess reset due to cncadd and drop + ** Hessian calculated ** + ** Cosine = -0.252188 + Cycle: 20 Energy: -14.125652 Gnorm: 9.143186 CPU: 0.394 + ** Hess reset due to cos < rst + ** Cos = -0.252188 + ** Hess reset due to cncadd and drop + ** Hessian calculated ** + ** Cosine = -0.246887 + Cycle: 21 Energy: -14.125668 Gnorm: 9.100982 CPU: 0.416 + ** Hess reset due to cos < rst + ** Cos = -0.246887 + ** Hess reset due to cncadd and drop + ** Hessian calculated ** + ** Cosine = -0.248226 + **** Ftol satisfied in optimiser **** + **** Xtol satisfied in optimiser **** + Cycle: 22 Energy: -14.125668 Gnorm: 9.102373 CPU: 0.439 + ** Hess reset due to cos < rst + ** Cos = -0.248226 + ** Hess reset due to cncadd and drop + ** Hessian calculated ** + ** Cosine = -0.248181 + ** Trying steepest descent method + Cycle: 23 Energy: -14.125668 Gnorm: 9.102373 CPU: 0.461 + ** Hess reset due to lnstop + ** Hess reset due to cos < rst + ** Cos = 0.000000 + ** Hess reset due to cncadd and drop + ** Hessian calculated ** + ** Cosine = -0.248181 + + + **** Conditions for a minimum have not been satisfied. However **** + **** no lower point can be found - treat results with caution **** + **** unless gradient norm is small (less than 0.1) **** + + + Final energy = -14.12566776 eV + Final Gnorm = 9.10237253 + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = -14.12566776 eV + Monopole - monopole (real) = 0.00000000 eV + Monopole - monopole (recip)= 0.00000000 eV + Monopole - monopole (total)= 0.00000000 eV +-------------------------------------------------------------------------------- + Total lattice energy = -14.12566776 eV +-------------------------------------------------------------------------------- + Total lattice energy = -1362.9110 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + Final asymmetric unit coordinates : + +-------------------------------------------------------------------------------- + No. Atomic x y z Radius + Label (Frac) (Frac) (Frac) (Angs) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.000000 + 2 S c 0.304257 0.304257 0.304257 0.000000 +-------------------------------------------------------------------------------- + + Final Cartesian lattice vectors (Angstroms) : + + 2.502224 -0.000000 -0.000000 + -0.000000 2.502224 0.000000 + -0.000000 0.000000 2.502224 + + + Final cell parameters and derivatives : + +-------------------------------------------------------------------------------- + a 2.502224 Angstrom dE/de1(xx) -9.041288 eV/strain + b 2.502224 Angstrom dE/de2(yy) -9.041288 eV/strain + c 2.502224 Angstrom dE/de3(zz) -9.041288 eV/strain + alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain + beta 90.000000 Degrees dE/de5(xz) -0.000000 eV/strain + gamma 90.000000 Degrees dE/de6(xy) -0.000000 eV/strain +-------------------------------------------------------------------------------- + + Primitive cell volume = 15.666741 Angs**3 + + Density of cell = 50.872419 g/cm**3 + + Non-primitive cell volume = 15.666741 Angs**3 + + + Final internal derivatives : + +-------------------------------------------------------------------------------- + No. Atomic a b c Radius + Label (eV) (eV) (eV) (eV/Angs) +-------------------------------------------------------------------------------- + 1 Fe c 0.000000 0.000000 0.000000 0.000000 + 2 S c 61.762217 0.000000 0.000000 0.000000 +-------------------------------------------------------------------------------- + Maximum abs 61.762217 0.000000 0.000000 0.000000 +-------------------------------------------------------------------------------- + + + Time to end of optimisation = 0.4832 seconds + + + Peak dynamic memory used = 0.55 MB + + + Timing analysis for GULP : + +-------------------------------------------------------------------------------- + Task / Subroutine Time (Seconds) +-------------------------------------------------------------------------------- + Calculation of real space energy and derivatives 0.3996 + Calculation of real space energy using symmetry 0.0754 + Calculation of matrix inversion 0.0001 + Symmetry generation of equivalent positions 0.0005 + Global summation overhead 0.0002 +-------------------------------------------------------------------------------- + Total CPU time 0.4832 +-------------------------------------------------------------------------------- + + + CIF file written as output.cif + + + Job Finished at 19:48.43 17th June 2019 + diff --git a/aiida_crystal17/tests/mock_gulp.py b/aiida_crystal17/tests/mock_gulp.py index 661e4d7..dd641d8 100644 --- a/aiida_crystal17/tests/mock_gulp.py +++ b/aiida_crystal17/tests/mock_gulp.py @@ -31,6 +31,10 @@ "output": [("optimize_lj_pyrite.gout", ".gout", None), ("optimize_lj_pyrite.cif", ".cif", "output")] }, + "dc0eac053e11561ee13acea272345e20": { + "output": [("optimize_lj_pyrite_symm.gout", ".gout", None), + ("optimize_lj_pyrite_symm.cif", ".cif", "output")] + }, "ec39b0c69c6ef97d2a701f86054702ee": { "stdout": None, "output": [("opt_reaxff_pyrite.gout", ".gout", None), diff --git a/aiida_crystal17/tests/output_files/FAILED_GEOM_mackinawite_opt.crystal.out b/aiida_crystal17/tests/output_files/FAILED_GEOM_mackinawite_opt.crystal.out new file mode 100644 index 0000000..7b9a8d2 --- /dev/null +++ b/aiida_crystal17/tests/output_files/FAILED_GEOM_mackinawite_opt.crystal.out @@ -0,0 +1,6338 @@ +date: Fri 6 Apr 10:27:51 BST 2018 +hostname: cx1-140-6-4 +system: Linux cx1-140-6-4 3.10.0-327.36.3.el7.x86_64 #1 SMP Mon Oct 24 16:09:20 UTC 2016 x86_64 x86_64 x86_64 GNU/Linux +user: cjs14 +input: /export101/work/cjs14/iron_sulfide_compare/crystal/pbe/5_mackinawite_AFM_std/mackinawite_opt.d12 +output: /export101/work/cjs14/iron_sulfide_compare/crystal/pbe/5_mackinawite_AFM_std/mackinawite_opt.out +executable script: /home/gmallia/CRYSTAL17_cx1/v1.1/runcryP +executable dir: /home/cjs14/../gmallia/CRYSTAL17_cx1/v1.1/bin/Linux-mpiifort_MPP/Xeon___mpi__intel-2018___intel-suite__2016.3/ +executables: + -rwxr-xr-x 1 gmallia hpc-users 32924160 Dec 30 20:39 crystal + -rwxr-xr-x 1 gmallia hpc-users 57070984 Dec 31 08:57 MPPcrystal + -rwxr-xr-x 1 gmallia hpc-users 33041376 Dec 31 08:57 Pcrystal + -rwxr-xr-x 1 gmallia hpc-users 12073408 Dec 31 08:57 Pproperties + -rwxr-xr-x 1 gmallia hpc-users 11958424 Dec 31 08:55 properties + +Command: mpiexec /home/cjs14/../gmallia/CRYSTAL17_cx1/v1.1/bin/Linux-mpiifort_MPP/Xeon___mpi__intel-2018___intel-suite__2016.3//Pcrystal +temporary directory:/var/tmp/pbs.1583923.cx1/mackinawite_opt_20273 + +Job Id: 1583923.cx1 + Job_Name = 5_mackinawite_ + Job_Owner = cjs14@login-2-internal.cx1.hpc.ic.ac.uk + resources_used.cpupercent = 0 + resources_used.cput = 00:00:00 + resources_used.mem = 0kb + resources_used.ncpus = 32 + resources_used.vmem = 0kb + resources_used.walltime = 00:00:00 + job_state = R + queue = pqcdt + server = cx1 + Checkpoint = u + ctime = Fri Apr 6 10:24:42 2018 + Error_Path = login-2-internal.cx1.hpc.ic.ac.uk:/export101/work/cjs14/iron_s + ulfide_compare/crystal/pbe/5_mackinawite_AFM_std/5_mackinawite_.e158392 + 3 + exec_host = cx1-140-6-4/0*16+cx1-140-4-3/1*16 + exec_vnode = (cx1-140-6-4:ncpus=16:mem=10485760kb)+(cx1-140-4-3:ncpus=16:me + m=10485760kb) + Hold_Types = n + Join_Path = oe + Keep_Files = n + Mail_Points = a + mtime = Fri Apr 6 10:27:49 2018 + Output_Path = login-2-internal.cx1.hpc.ic.ac.uk:/export101/work/cjs14/iron_ + sulfide_compare/crystal/pbe/5_mackinawite_AFM_std/5_mackinawite_.o15839 + 23 + Priority = 0 + qtime = Fri Apr 6 10:24:42 2018 + Rerunable = True + Resource_List.mem = 20gb + Resource_List.mpiprocs = 32 + Resource_List.ncpus = 32 + Resource_List.nodect = 2 + Resource_List.place = free + Resource_List.select = 2:ncpus=16:mem=10gb:mpiprocs=16:ompthreads=1 + Resource_List.tmpspace = 10gb + Resource_List.walltime = 23:59:59 + stime = Fri Apr 6 10:27:49 2018 + session_id = 20060 + jobdir = /home/cjs14 + substate = 42 + Variable_List = PBS_O_SYSTEM=Linux,PBS_O_SHELL=/bin/bash, + PBS_O_HOME=/home/cjs14,PBS_O_LOGNAME=cjs14, + PBS_O_WORKDIR=/export101/work/cjs14/iron_sulfide_compare/crystal/pbe/5 + _mackinawite_AFM_std,PBS_O_LANG=en_GB.UTF-8, + PBS_O_PATH=/usr/lib64/qt-3.3/bin:/home/cjs14/perl5/bin:/usr/local/bin: + /usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin, + PBS_O_MAIL=/var/spool/mail/cjs14,PBS_O_QUEUE=pqcdt, + PBS_O_HOST=login-2-internal.cx1.hpc.ic.ac.uk + comment = Job run at Fri Apr 06 at 10:27 on (cx1-140-6-4:ncpus=16:mem=10485 + 760kb)+(cx1-140-4-3:ncpus=16:mem=10485760kb) + etime = Fri Apr 6 10:24:42 2018 + run_count = 1 + Submit_arguments = run.qsub + pset = switchgroup=cx1-general + project = _pbs_project_default + + +input data /export101/work/cjs14/iron_sulfide_compare/crystal/pbe/5_mackinawite_AFM_std/mackinawite_opt.d12 +Mineralogical Magazine (1969-)' 1995 59 677 683 +CRYSTAL +0 0 1 +129 +3.55114561 5.35521437 +2 +26 0.0 0.0 0.0 +16 0.0 0.5 0.2602 +MODISYMM +2 +1 1 +2 -1 +OPTGEOM +FULLOPTG +MAXCYCLE +100 +ENDOPT +END +26 14 +0 0 8 2.0 1.0 + 300784.84637 0.00022806273096 + 45088.970557 0.00176817887610 + 10262.516317 0.00919270834900 + 2905.2897293 0.03735549580700 + 946.11487137 0.12151108426000 + 339.87832894 0.28818881468000 + 131.94425588 0.41126612677000 + 52.111494077 0.21518583573000 +0 0 4 2.0 1.0 + 329.48839267 -0.02474521647700 + 101.92332739 -0.11683089050000 + 16.240462745 0.55293621136000 + 6.8840675801 0.53601640182000 +0 0 2 2.0 1.0 + 10.470693782 -0.22912708577000 + 1.7360039648 0.71159319984000 +0 0 1 2.0 1.0 + 1.7565166800 1.00000000000000 +0 0 1 0.0 1.0 + 0.77548354 1.00000000000000 +0 0 1 0.0 1.0 + 0.1058918100 1.00000000000000 +0 2 6 6.0 1.0 + 1585.3959970 0.00237939601790 + 375.38006499 0.01925315475500 + 120.31816501 0.09002183653600 + 44.788749031 0.25798172356000 + 17.829278584 0.41492649744000 + 7.2247153786 0.24207474784000 +0 2 3 6.0 1.0 + 28.143219756 -0.02904175515200 + 3.8743241412 0.55312260343000 + 1.5410752281 0.96771136842000 +0 2 1 0.0 1.0 + 0.9336590800 1.00000000000000 +0 2 1 0.0 1.0 + 0.1999999900 1.00000000000000 +0 3 4 6.0 1.0 + 61.996675034 0.01197197225500 + 17.873732552 0.07321013541000 + 6.2744782934 0.23103094314000 + 2.3552337175 0.39910706494000 +0 3 1 0.0 1.0 + 0.8417158200 1.00000000000000 +0 3 1 0.0 1.0 + 0.2611100300 1.00000000000000 +0 4 1 0.0 1.0 + 1.5980000000 1.00000000000000 +16 10 +0 0 7 2.0 1.0 + 60700.928104 0.00054695944225 + 9102.6106854 0.00422972245570 + 2071.4166009 0.02174782415900 + 586.02476821 0.08510005358900 + 190.55395021 0.24799128459000 + 67.630384260 0.46703640406000 + 25.127306905 0.36434587550000 +0 0 3 2.0 1.0 + 112.57463010 0.02167004024000 + 34.795554217 0.09360230176000 + 6.5115556215 -0.26068001422000 +0 0 2 2.0 1.0 + 3.2399032261 1.28420894350000 + 1.5477160881 0.66036416584000 +0 0 1 0.0 1.0 + 0.2887335200 1.00000000000000 +0 0 1 0.0 1.0 + 0.1153457200 1.00000000000000 +0 2 5 6.0 1.0 + 564.36716027 0.00247967963170 + 133.42624379 0.01967793025000 + 42.468271189 0.08998000825800 + 15.616527580 0.25705880575000 + 6.1093988469 0.43515167292000 +0 2 1 4.0 1.0 + 2.0359436000 1.00000000000000 +0 2 1 0.0 1.0 + 0.3337928300 1.00000000000000 +0 2 1 0.0 1.0 + 0.1155009100 1.00000000000000 +0 3 1 0.0 1 0 + 0.5207010100 1.00000000000000 +99 0 +END +DFT +EXCHANGE +PBE +CORRELAT +PBE +XXLGRID +SPIN +END +TOLINTEG +7 7 7 7 14 +SHRINK +8 16 +FMIXING +80 +PPAN +MAXCYCLE +250 +TOLDEE +7 +SCFDIR +ATOMSPIN +2 +1 1 +2 -1 +END + +# mpiexec: full path to program is /home/gmallia/CRYSTAL17_cx1/v1.1/bin/Linux-mpiifort_MPP/Xeon___mpi__intel-2018___intel-suite__2016.3/Pcrystal +# mpiexec: program arguments are: +# mpiexec: 32 ranks allocated via PBS select +# mpiexec: 1 OpenMP threads / rank allocated by PBS select +# mpiexec: Job has shared use of the allocated nodes. Disabling process-pinning +# mpiexec: launching program... + +# mpiexec: machinefile configured as: +cx1-140-4-3.cx1.hpc.ic.ac.uk:16 +cx1-140-6-4.cx1.hpc.ic.ac.uk:16 +# +(cx1-140-4-3.cx1.hpc.ic.ac.uk:0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15) +(cx1-140-6-4.cx1.hpc.ic.ac.uk:16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31) +cx1-140-4-3:SCM:17d2:9d802100: 55 us(55 us): cx1-140-4-3:SCM:17cd:35edd100: 62 us(62 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17d5:3d539100: 65 us(65 us): cx1-140-4-3:SCM:17cd:35edd100: 71 us(71 us): cx1-140-4-3:SCM:17cb:37633100: 62 us(62 us): cx1-140-4-3:SCM:17d0:46c98100: 58 us(58 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17d3:65847100: 62 us(62 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17ce:4b20e100: 64 us(64 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17d2:9d802100: 67 us(67 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17cf:ef1ef100: 63 us(63 us): cx1-140-4-3:SCM:17d3:65847100: 69 us(69 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17ce:4b20e100: 71 us(71 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17d0:46c98100: 65 us(65 us): open_hca: device mlx4_0 not found + open_hca: device mlx4_0 not found + open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17d5:3d539100: 73 us(73 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17c7:5519100: 62 us(62 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17d4:194a4100: 57 us(57 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17cf:ef1ef100: 72 us(72 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17d4:194a4100: 100 us(100 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17cc:e958b100: 61 us(61 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17ca:a8325100: 61 us(61 us): open_hca: device mlx4_0 not found + open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17cc:e958b100: 67 us(67 us): open_hca: device mlx4_0 not found + open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17ca:a8325100: 63 us(63 us): open_hca: device mlx4_0 not found + open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17c9:8e3d5100: 75 us(75 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17c7:5519100: 68 us(68 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17cb:37633100: 70 us(70 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17d1:39f9e100: 60 us(60 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17c9:8e3d5100: 92 us(92 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17d1:39f9e100: 65 us(65 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17c8:373da100: 61 us(61 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17c8:373da100: 72 us(72 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17d6:8c135100: 58 us(58 us): open_hca: device mlx4_0 not found +cx1-140-4-3:SCM:17d6:8c135100: 61 us(61 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5009:4cce7100: 64 us(64 us): cx1-140-6-4:SCM:5012:de260100: 57 us(57 us): cx1-140-6-4:SCM:500d:e9a76100: 65 us(65 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5014:77b04100: 59 us(59 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:500d:e9a76100: 73 us(73 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5014:77b04100: 65 us(65 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5007:25b6e100: 75 us(75 us): cx1-140-6-4:SCM:500c:e1c6a100: 65 us(65 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5006:f402d100: 69 us(69 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5008:160a7100: 64 us(64 us): open_hca: device mlx4_0 not found + open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:500c:e1c6a100: 73 us(73 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5009:4cce7100: 69 us(69 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5007:25b6e100: 79 us(79 us): cx1-140-6-4:SCM:5006:f402d100: 73 us(73 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5008:160a7100: 69 us(69 us): open_hca: device mlx4_0 not found + open_hca: device mlx4_0 not found + open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:500b:1e4fc100: 67 us(67 us): open_hca: device mlx4_0 not found + open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5012:de260100: 70 us(70 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:500b:1e4fc100: 70 us(70 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:500e:5aeff100: 63 us(63 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:500e:5aeff100: 67 us(67 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5015:ca0a1100: 61 us(61 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:500a:aea64100: 68 us(68 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5015:ca0a1100: 67 us(67 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:500a:aea64100: 70 us(70 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5011:4d130100: 64 us(64 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:500f:cf79e100: 67 us(67 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5011:4d130100: 69 us(69 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:500f:cf79e100: 70 us(70 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5010:687c7100: 61 us(61 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5010:687c7100: 68 us(68 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5013:e215d100: 61 us(61 us): open_hca: device mlx4_0 not found +cx1-140-6-4:SCM:5013:e215d100: 65 us(65 us): open_hca: device mlx4_0 not found + PROCESS 2 OF 32 WORKING + PROCESS 4 OF 32 WORKING + PROCESS 9 OF 32 WORKING + PROCESS 5 OF 32 WORKING + PROCESS 14 OF 32 WORKING + PROCESS 6 OF 32 WORKING + PROCESS 16 OF 32 WORKING + PROCESS 17 OF 32 WORKING + PROCESS 21 OF 32 WORKING + PROCESS 23 OF 32 WORKING + PROCESS 24 OF 32 WORKING + PROCESS 30 OF 32 WORKING + PROCESS 31 OF 32 WORKING + PROCESS 3 OF 32 WORKING + PROCESS 8 OF 32 WORKING + PROCESS 12 OF 32 WORKING + PROCESS 20 OF 32 WORKING + PROCESS 22 OF 32 WORKING + PROCESS 26 OF 32 WORKING + PROCESS 29 OF 32 WORKING + PROCESS 27 OF 32 WORKING + PROCESS 11 OF 32 WORKING + PROCESS 0 OF 32 WORKING + + + ******************************************************************************* + * * + * CRYSTAL17 * + * public : 1.0.1 - Feb 1st, 2017 * + PROCESS 25 OF 32 WORKING + * HTTP://WWW.CRYSTAL.UNITO.IT * + * * + * MAIN AUTHORS * + * * + * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * + * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * + * K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8), * + * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * + * M. RE'RAT(14), S. CASASSA(1,11) * + PROCESS 18 OF 32 WORKING + * * + * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * + * * + * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * + * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * + * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * + * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * + * M.T. RUGGIERO(18) * + * * + * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * + + PROCESS 19 OF 32 WORKING + PROCESS 28 OF 32 WORKING + * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) * + * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * + * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * + * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * + * (6) IMPERIAL COLLEGE - LONDON (UK) * + * (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK) * + * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * + * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * + *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * + *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * + *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * + *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * + *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * + *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * + *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * + *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * + *(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK) * + * * + ******************************************************************************* + EEEEEEEEEE STARTING DATE 06 04 2018 TIME 10:27:52.9 + PROCESS 7 OF 32 WORKING + Mineralogical Magazine (1969-)' 1995 59 677 683 + + CRYSTAL CALCULATION + (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) + CRYSTAL FAMILY : TETRAGONAL + CRYSTAL CLASS (GROTH - 1921) : DITETRAGONAL DIPYRAMIDAL + + SPACE GROUP (CENTROSYMMETRIC) : P 4/N M M + + SHIFT OF THE ORIGIN : 3/4 1/4 0 + + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL + A B C ALPHA BETA GAMMA + 3.55115 3.55115 5.35521 90.00000 90.00000 90.00000 + + + NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 2 + + INPUT COORDINATES + + ATOM AT. N. COORDINATES + 1 26 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 16 0.000000000000E+00 5.000000000000E-01 2.602000000000E-01 + + ******************************************************************************* + + << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL + + ******************************************************************************* + + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL + A B C ALPHA BETA GAMMA VOLUME + 3.55115 3.55115 5.35521 90.00000 90.00000 90.00000 67.532655 + + COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS) + + N. ATOM EQUIV AT. N. X Y Z + + 1 1 1 26 FE 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 2 1 2 26 FE -5.00000000000E-01 -5.00000000000E-01 0.00000000000E+00 + + 3 2 1 16 S 0.00000000000E+00 -5.00000000000E-01 2.60200000000E-01 + 4 2 2 16 S -5.00000000000E-01 0.00000000000E+00 -2.60200000000E-01 + + NUMBER OF SYMMETRY OPERATORS : 16 + ******************************************************************************* + * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM + ******************************************************************************* + + GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP + SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS + REDUCTION OF SYMMETRY - ATOMIC LABELS SET TO (ATOM, AT. N., LABEL) + 1( 26) 1; 2( 26)-1; 3( 16) 0; 4( 16) 0; + THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 16 TO 8 + ******************************************************************************* + INFORMATION **** NEW DEFAULT **** FINALRUN 4 FOR GEOMETRY OPTIMIZATIONS + INFORMATION **** NEW DEFAULT **** OPTGEOM OPTIMIZES BOTH ATOMIC COORDINATES AND CELL PARAMETERS + INFORMATION **** NEW DEFAULT **** TOL. ON ATOMIC DISP TO REDEFINE REF. GEOMETRY: 0.8 Angs + INFORMATION **** NEW DEFAULT **** N POINTS TO REDEFINE REF. GEOMETRY: N OF OPT DEGS OF FREEDOM + INFORMATION **** NEW DEFAULT **** TOL. ON ENERGY TO REDEFINE REF. GEOMETRY: 10**-3*(5*N. ATOMS) + INFORMATION **** FULLOPTG **** FULL OPTIMIZATION (ATOMS AND CELL PARAMETERS) + INFORMATION **** MAXCYCLE **** MAXIMUM NUMBER OF OPTIMIZATION CYCLES 100 + + IMPORTANT INFORMATION: + THE COORDINATE SYSTEM ADOPTED IN THE OPTIMIZATION IS NOT IN + GENERAL HOMOGENEOUS UNITS. FOR THIS REASON THE GRADIENT AND + HESSIAN MATRIX IN TERMS OF THIS SYSTEM ARE GIVEN WITHOUT + UNITS. FOR MORE DETAILS SEE THE MANUAL. + + ******************************************************************************* + COMBINED CELL/ATOM OPTIMIZATION CONTROL + + INITIAL TRUST RADIUS 0.50000 MAXIMUM TRUST RADIUS 4.00000 + MAXIMUM GRADIENT COMPONENT 0.00045 MAXIMUM DISPLACEMENT COMPONENT 0.00180 + R.M.S. OF GRADIENT COMPONENT 0.00030 R.M.S. OF DISPLACEMENT COMPONENTS 0.00120 + THRESHOLD ON ENERGY CHANGE 0.100E-06 EXTRAPOLATING POLYNOMIAL ORDER 2 + MAXIMUM ALLOWED NUMBER OF STEPS 100 SORTING OF ENERGY POINTS: NO + ANALYTICAL GRADIENT HESSIAN UPDATING BFGS + STEP SIZE NUMERICAL GRADIENT 0.00100 + INITIAL HESSIAN MATRIX: SCHLEGEL MODEL 2 + ******************************************************************************* + + + GCALCO - MAX INDICES DIRECT LATTICE VECTOR 16 16 11 + NO.OF VECTORS CREATED 6999 STARS 505 RMAX 91.27529 BOHR + + GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 + (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 67.532655 - DENSITY 4.323 g/cm^3 + A B C ALPHA BETA GAMMA + 3.55114561 3.55114561 5.35521437 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.602000000000E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.602000000000E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + PROCESS 1 OF 32 WORKING + PROCESS 13 OF 32 WORKING + PROCESS 10 OF 32 WORKING + + **** 8 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS + **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME + V INV ROTATION MATRICES TRANSLATORS + 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 + 2 2 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 + 3 3 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 + 4 4 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 + 5 5 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 + 6 6 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 + 7 8 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 + 8 7 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 + + DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) + X Y Z + 0.355114561000E+01 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.355114561000E+01 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.535521437000E+01 + + + CARTESIAN COORDINATES - PRIMITIVE CELL + ******************************************************************************* + * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) + ******************************************************************************* + 1 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 26 FE 1.775572805000E+00 1.775572805000E+00 0.000000000000E+00 + 3 16 S -1.110223024625E-16 1.775572805000E+00 1.393426779074E+00 + 4 16 S 1.775572805000E+00 7.885127240037E-16 -1.393426779074E+00 + + ******************************************************************************* + LOCAL ATOMIC FUNCTIONS BASIS SET + ******************************************************************************* + ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF + ******************************************************************************* + 1 FE 0.000 0.000 0.000 + 1 S + 3.008E+05 2.281E-04 0.000E+00 0.000E+00 + 4.509E+04 1.768E-03 0.000E+00 0.000E+00 + 1.026E+04 9.193E-03 0.000E+00 0.000E+00 + 2.905E+03 3.736E-02 0.000E+00 0.000E+00 + 9.461E+02 1.215E-01 0.000E+00 0.000E+00 + 3.399E+02 2.882E-01 0.000E+00 0.000E+00 + 1.319E+02 4.113E-01 0.000E+00 0.000E+00 + 5.211E+01 2.152E-01 0.000E+00 0.000E+00 + 2 S + 3.295E+02-2.475E-02 0.000E+00 0.000E+00 + 1.019E+02-1.168E-01 0.000E+00 0.000E+00 + 1.624E+01 5.529E-01 0.000E+00 0.000E+00 + 6.884E+00 5.360E-01 0.000E+00 0.000E+00 + 3 S + 1.047E+01-2.291E-01 0.000E+00 0.000E+00 + 1.736E+00 7.116E-01 0.000E+00 0.000E+00 + 4 S + 1.757E+00 1.000E+00 0.000E+00 0.000E+00 + 5 S + 7.755E-01 1.000E+00 0.000E+00 0.000E+00 + 6 S + 1.059E-01 1.000E+00 0.000E+00 0.000E+00 + 7- 9 P + 1.585E+03 0.000E+00 2.379E-03 0.000E+00 + 3.754E+02 0.000E+00 1.925E-02 0.000E+00 + 1.203E+02 0.000E+00 9.002E-02 0.000E+00 + 4.479E+01 0.000E+00 2.580E-01 0.000E+00 + 1.783E+01 0.000E+00 4.149E-01 0.000E+00 + 7.225E+00 0.000E+00 2.421E-01 0.000E+00 + 10- 12 P + 2.814E+01 0.000E+00-2.904E-02 0.000E+00 + 3.874E+00 0.000E+00 5.531E-01 0.000E+00 + 1.541E+00 0.000E+00 9.677E-01 0.000E+00 + 13- 15 P + 9.337E-01 0.000E+00 1.000E+00 0.000E+00 + 16- 18 P + 2.000E-01 0.000E+00 1.000E+00 0.000E+00 + 19- 23 D + 6.200E+01 0.000E+00 0.000E+00 1.197E-02 + 1.787E+01 0.000E+00 0.000E+00 7.321E-02 + 6.274E+00 0.000E+00 0.000E+00 2.310E-01 + 2.355E+00 0.000E+00 0.000E+00 3.991E-01 + 24- 28 D + 8.417E-01 0.000E+00 0.000E+00 1.000E+00 + 29- 33 D + 2.611E-01 0.000E+00 0.000E+00 1.000E+00 + 34- 40 F + 1.598E+00 0.000E+00 0.000E+00 1.000E+00 + 2 FE 3.355 3.355 0.000 + 3 S -0.000 3.355 2.633 + 81 S + 6.070E+04 5.470E-04 0.000E+00 0.000E+00 + 9.103E+03 4.230E-03 0.000E+00 0.000E+00 + 2.071E+03 2.175E-02 0.000E+00 0.000E+00 + 5.860E+02 8.510E-02 0.000E+00 0.000E+00 + 1.906E+02 2.480E-01 0.000E+00 0.000E+00 + 6.763E+01 4.670E-01 0.000E+00 0.000E+00 + 2.513E+01 3.643E-01 0.000E+00 0.000E+00 + 82 S + 1.126E+02 2.167E-02 0.000E+00 0.000E+00 + 3.480E+01 9.360E-02 0.000E+00 0.000E+00 + 6.512E+00-2.607E-01 0.000E+00 0.000E+00 + 83 S + 3.240E+00 1.284E+00 0.000E+00 0.000E+00 + 1.548E+00 6.604E-01 0.000E+00 0.000E+00 + 84 S + 2.887E-01 1.000E+00 0.000E+00 0.000E+00 + 85 S + 1.153E-01 1.000E+00 0.000E+00 0.000E+00 + 86- 88 P + 5.644E+02 0.000E+00 2.480E-03 0.000E+00 + 1.334E+02 0.000E+00 1.968E-02 0.000E+00 + 4.247E+01 0.000E+00 8.998E-02 0.000E+00 + 1.562E+01 0.000E+00 2.571E-01 0.000E+00 + 6.109E+00 0.000E+00 4.352E-01 0.000E+00 + 89- 91 P + 2.036E+00 0.000E+00 1.000E+00 0.000E+00 + 92- 94 P + 3.338E-01 0.000E+00 1.000E+00 0.000E+00 + 95- 97 P + 1.155E-01 0.000E+00 1.000E+00 0.000E+00 + 98- 102 D + 5.207E-01 0.000E+00 0.000E+00 1.000E+00 + 4 S 3.355 0.000 -2.633 + INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION + INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % + INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE + INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb + INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb + + ******************************************************************************* + NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID + NEW DEFAULT: DIIS ACCELERATOR ACTIVE + USE KEYWORD NODIIS TO TURN IT OFF + ******************************************************************************* + + INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED + INFORMATION **** PPAN **** MULLIKEN POPULATION ANALYSIS AT THE END OF SCF + INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 250 + INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 7 + INFORMATION **** READM2 **** FULL DIRECT SCF (MONO AND BIEL INT) SELECTED + SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS + ATOMIC SPINS SET TO (ATOM, AT. N., SPIN) + 1 26 1 2 26-1 3 16 0 4 16 0 + ******************************************************************************* + N. OF ATOMS PER CELL 4 COULOMB OVERLAP TOL (T1) 10** -7 + NUMBER OF SHELLS 48 COULOMB PENETRATION TOL (T2) 10** -7 + NUMBER OF AO 124 EXCHANGE OVERLAP TOL (T3) 10** 20 + N. OF ELECTRONS PER CELL 84 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** 20 + CORE ELECTRONS PER CELL 56 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** 20 + N. OF SYMMETRY OPERATORS 8 POLE ORDER IN MONO ZONE 4 + ******************************************************************************* + TYPE OF CALCULATION : UNRESTRICTED OPEN SHELL + KOHN-SHAM HAMILTONIAN + + (EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF] + + + SPIN POLARIZED DFT SELECTED + + CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 75; SYMMOPS:K SPACE 16;G SPACE 8 + + ******************************************************************************* + MAX NUMBER OF SCF CYCLES 250 CONVERGENCE ON DELTAP 10**-17 + WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**- 7 + SHRINK. FACT.(MONKH.) 8 8 8 NUMBER OF K POINTS IN THE IBZ 75 + SHRINKING FACTOR(GILAT NET) 16 NUMBER OF K POINTS(GILAT NET) 405 + ******************************************************************************* + *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 8) + 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 2 0 0) 4-C( 3 0 0) + 5-R( 4 0 0) 6-C( 1 1 0) 7-C( 2 1 0) 8-C( 3 1 0) + 9-C( 4 1 0) 10-C( 2 2 0) 11-C( 3 2 0) 12-C( 4 2 0) + 13-C( 3 3 0) 14-C( 4 3 0) 15-R( 4 4 0) 16-C( 0 0 1) + 17-C( 1 0 1) 18-C( 2 0 1) 19-C( 3 0 1) 20-C( 4 0 1) + 21-C( 1 1 1) 22-C( 2 1 1) 23-C( 3 1 1) 24-C( 4 1 1) + 25-C( 2 2 1) 26-C( 3 2 1) 27-C( 4 2 1) 28-C( 3 3 1) + 29-C( 4 3 1) 30-C( 4 4 1) 31-C( 0 0 2) 32-C( 1 0 2) + 33-C( 2 0 2) 34-C( 3 0 2) 35-C( 4 0 2) 36-C( 1 1 2) + 37-C( 2 1 2) 38-C( 3 1 2) 39-C( 4 1 2) 40-C( 2 2 2) + 41-C( 3 2 2) 42-C( 4 2 2) 43-C( 3 3 2) 44-C( 4 3 2) + 45-C( 4 4 2) 46-C( 0 0 3) 47-C( 1 0 3) 48-C( 2 0 3) + 49-C( 3 0 3) 50-C( 4 0 3) 51-C( 1 1 3) 52-C( 2 1 3) + 53-C( 3 1 3) 54-C( 4 1 3) 55-C( 2 2 3) 56-C( 3 2 3) + 57-C( 4 2 3) 58-C( 3 3 3) 59-C( 4 3 3) 60-C( 4 4 3) + 61-R( 0 0 4) 62-C( 1 0 4) 63-C( 2 0 4) 64-C( 3 0 4) + 65-R( 4 0 4) 66-C( 1 1 4) 67-C( 2 1 4) 68-C( 3 1 4) + 69-C( 4 1 4) 70-C( 2 2 4) 71-C( 3 2 4) 72-C( 4 2 4) + 73-C( 3 3 4) 74-C( 4 3 4) 75-R( 4 4 4) + + DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) + X Y Z X Y Z + 6.7106927 0.0000000 0.0000000 0.9362946 0.0000000 0.0000000 + 0.0000000 6.7106927 0.0000000 0.0000000 0.9362946 0.0000000 + 0.0000000 0.0000000 10.1198885 0.0000000 0.0000000 0.6208750 + + DISK SPACE FOR EIGENVECTORS (FTN 10) 2214144 REALS + + SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.38 TCPU 0.09 + PROCESS 15 OF 32 WORKING + + MATRIX SIZE: P(G) 83560, F(G) 42198, P(G) IRR 10161, F(G) IRR 10161 + MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 105 + + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.42 TCPU 0.10 + + NEIGHBORS OF THE NON-EQUIVALENT ATOMS + + N = NUMBER OF NEIGHBORS AT DISTANCE R + ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) + 1 FE 4 2.2571 4.2652 3 S 0 0 0 3 S 0-1 0 4 S -1 0 0 + 4 S 0 0 0 + 1 FE 4 2.5110 4.7452 2 FE 0 0 0 2 FE -1 0 0 2 FE 0-1 0 + 2 FE -1-1 0 + 1 FE 4 3.5511 6.7107 1 FE -1 0 0 1 FE 1 0 0 1 FE 0-1 0 + 1 FE 0 1 0 + 1 FE 8 4.2077 7.9514 3 S 1 0 0 3 S -1 0 0 3 S -1-1 0 + 3 S 1-1 0 4 S -1-1 0 4 S -1 1 0 + 4 S 0 1 0 4 S 0-1 0 + 1 FE 4 4.3415 8.2042 3 S 0 0-1 3 S 0-1-1 4 S -1 0 1 + 4 S 0 0 1 + 1 FE 4 5.0221 9.4904 1 FE -1-1 0 1 FE 1 1 0 1 FE -1 1 0 + 1 FE 1-1 0 + + 2 FE 4 2.2571 4.2652 3 S 1 0 0 3 S 0 0 0 4 S 0 0 0 + 4 S 0 1 0 + 2 FE 4 2.5110 4.7452 1 FE 0 0 0 1 FE 1 0 0 1 FE 0 1 0 + 1 FE 1 1 0 + 2 FE 4 3.5511 6.7107 2 FE -1 0 0 2 FE 1 0 0 2 FE 0-1 0 + 2 FE 0 1 0 + 2 FE 8 4.2077 7.9514 3 S 1 1 0 3 S 1-1 0 3 S 0-1 0 + 3 S 0 1 0 4 S -1 0 0 4 S 1 0 0 + 4 S 1 1 0 4 S -1 1 0 + 2 FE 4 4.3415 8.2042 3 S 1 0-1 3 S 0 0-1 4 S 0 0 1 + 4 S 0 1 1 + 2 FE 4 5.0221 9.4904 2 FE -1-1 0 2 FE 1 1 0 2 FE -1 1 0 + 2 FE 1-1 0 + + 3 S 4 2.2571 4.2652 1 FE 0 0 0 1 FE 0 1 0 2 FE -1 0 0 + 2 FE 0 0 0 + 3 S 4 3.5511 6.7107 3 S -1 0 0 3 S 1 0 0 3 S 0-1 0 + 3 S 0 1 0 + 3 S 4 3.5919 6.7877 4 S 0 0 1 4 S -1 0 1 4 S 0 1 1 + 4 S -1 1 1 + 3 S 4 3.7512 7.0888 4 S 0 0 0 4 S -1 0 0 4 S 0 1 0 + 4 S -1 1 0 + 3 S 8 4.2077 7.9514 1 FE -1 0 0 1 FE 1 0 0 1 FE 1 1 0 + 1 FE -1 1 0 2 FE -1-1 0 2 FE -1 1 0 + 2 FE 0 1 0 2 FE 0-1 0 + 3 S 4 4.3415 8.2042 1 FE 0 0 1 1 FE 0 1 1 2 FE -1 0 1 + 2 FE 0 0 1 + + + SYMMETRY ALLOWED ELASTIC DISTORTION 1 + 0.5773503 0.0000000 0.0000000 + 0.0000000 0.5773503 0.0000000 + 0.0000000 0.0000000 0.5773503 + + SYMMETRY ALLOWED ELASTIC DISTORTION 2 + 0.4082483 0.0000000 0.0000000 + 0.0000000 0.4082483 0.0000000 + 0.0000000 0.0000000 -0.8164966 + + SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 1 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1.86 TCPU 0.97 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1.88 TCPU 0.99 + + ******************************************************************************* + * OPTIMIZATION STARTS * + ******************************************************************************* + RECLASIFICATION OF INDICES FOR INTEGRAL CALC ACCORDING TO DIFFERENT CRITERIA: + FIXDELTE FIXDELTX FIXDELTN + 0.10000000E-01 0.80000000 10 + ******************************************************************************* + + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 1 + INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 0 + + DFT PARAMETERS + + ATOM ELECTRONS NET CHARGE R(ANGSTROM) + 1 26 FE 26.0000 0.0000 1.26000000 + 3 16 S 16.0000 0.0000 1.04000000 + + SIZE OF GRID= 26359 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 4.10 TCPU 2.91 + BECKE WEIGHT FUNCTION + RADSAFE = 2.00 + TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 + + RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 99, 4.0*R) + + ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): + 1( 6[ 146] 0.2) 2( 11[ 302] 0.5) 3( 14[ 590] 0.9) 4( 18[1454] 3.5) + 5( 14[ 590]9999.0) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 4.20 TCPU 2.98 + + ******************************************************************************* + Mineralogical Magazine (1969-)' 1995 59 677 683 + CRYSTAL - SCF - TYPE OF CALCULATION : UNRESTRICTED OPEN SHELL + ******************************************************************************* + + CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 75; SYMMOPS:K SPACE 16;G SPACE 8 + + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 4.26 TCPU 3.00 + + AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA + ATOMIC WAVEFUNCTION(S) + + + NUCLEAR CHARGE 26.0 SYMMETRY SPECIES S P D + N. ELECTRONS 26.0 NUMBER OF PRIMITIVE GTOS 17 11 6 + NUMBER OF CONTRACTED GTOS 6 4 3 + NUMBER OF CLOSED SHELLS 4 2 0 + OPEN SHELL OCCUPATION 0 0 6 + + ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY + 26.0 27 -1.262325237E+03 1.261383195E+03 -2.000746833E+00 3.8E-06 + + NUCLEAR CHARGE 16.0 SYMMETRY SPECIES S P + N. ELECTRONS 16.0 NUMBER OF PRIMITIVE GTOS 14 8 + NUMBER OF CONTRACTED GTOS 5 4 + NUMBER OF CLOSED SHELLS 3 1 + OPEN SHELL OCCUPATION 0 4 + + ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY + 16.0 11 -3.973405726E+02 3.980348248E+02 -1.998255800E+00 3.2E-06 + + AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA + + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 26.0000000 16.0000000 16.0000000 + SUMMED SPIN DENSITY 0.00000000 + TOTAL ATOMIC SPINS : + 4.0000000 -4.0000000 0.0000000 0.0000000 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4.32 TCPU 3.03 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 5.14 TCPU 3.57 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5.92 TCPU 4.21 + NUMERICALLY INTEGRATED DENSITY 41.9999891385 41.9999891512 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6.14 TCPU 4.32 + CYC 0 ETOT(AU) -3.324169926441E+03 DETOT -3.32E+03 tst 0.00E+00 PX 1.00E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6.18 TCPU 4.34 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6.59 TCPU 4.53 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.4369862E-01 (RES. CHARGE 8.12E-11;IT. 16) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6.70 TCPU 4.59 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 25.9497658 25.9497666 16.0502338 16.0502338 + SUMMED SPIN DENSITY 0.00000023 + TOTAL ATOMIC SPINS : + 3.1128952 -3.1128952 0.0000001 0.0000001 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6.77 TCPU 4.62 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 8.01 TCPU 5.24 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8.80 TCPU 5.63 + NUMERICALLY INTEGRATED DENSITY 41.9999917633 41.9999915620 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 9.47 TCPU 5.95 + CYC 1 ETOT(AU) -3.322862198370E+03 DETOT 1.31E+00 tst 0.00E+00 PX 1.00E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 9.57 TCPU 6.00 + DIIS TEST: 0.15301E+01 AT SCF CYCLE 1 - MIX 80 % + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 9.72 TCPU 6.08 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.8507835E-01 (RES. CHARGE 7.73E-10;IT. 10) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 9.83 TCPU 6.13 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.5478370 26.5478836 15.4521397 15.4521397 + SUMMED SPIN DENSITY -0.00000344 + TOTAL ATOMIC SPINS : + 2.7112022 -2.7112658 0.0000301 0.0000301 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 9.89 TCPU 6.17 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 10.96 TCPU 6.79 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 11.67 TCPU 7.50 + NUMERICALLY INTEGRATED DENSITY 41.9999907297 41.9999941970 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 12.29 TCPU 7.82 + CYC 2 ETOT(AU) -3.323023834360E+03 DETOT -1.62E-01 tst 1.07E-02 PX 1.89E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 12.39 TCPU 7.92 + DIIS TEST: 0.25502E+00 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12.60 TCPU 8.03 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.3570056E-01 (RES. CHARGE 1.55E-12;IT. 18) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12.71 TCPU 8.08 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4040127 26.4039609 15.5960132 15.5960132 + SUMMED SPIN DENSITY -0.00005879 + TOTAL ATOMIC SPINS : + 2.3328495 -2.3329116 0.0000017 0.0000017 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 12.76 TCPU 8.10 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 13.96 TCPU 8.73 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 14.80 TCPU 9.52 + NUMERICALLY INTEGRATED DENSITY 41.9999616067 42.0000204134 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 15.45 TCPU 9.93 + CYC 3 ETOT(AU) -3.323058111365E+03 DETOT -3.43E-02 tst 2.36E-03 PX 1.87E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 15.55 TCPU 9.98 + DIIS TEST: 0.27163E-01 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 15.76 TCPU 10.09 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5282389E-01 (RES. CHARGE 7.11E-14;IT. 16) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 15.89 TCPU 10.15 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4674509 26.4677226 15.5324132 15.5324132 + SUMMED SPIN DENSITY 0.00014393 + TOTAL ATOMIC SPINS : + 2.1761532 -2.1759494 -0.0000299 -0.0000299 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 15.95 TCPU 10.18 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 16.81 TCPU 10.81 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 17.57 TCPU 11.22 + NUMERICALLY INTEGRATED DENSITY 42.0000637267 41.9999198136 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 18.15 TCPU 11.60 + CYC 4 ETOT(AU) -3.323063777989E+03 DETOT -5.67E-03 tst 3.17E-04 PX 1.15E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 18.25 TCPU 11.64 + DIIS TEST: 0.10792E-01 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 18.45 TCPU 11.74 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5042971E-01 (RES. CHARGE 0.00E+00;IT. 12) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 18.56 TCPU 11.80 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.3958292 26.3922411 15.6059648 15.6059648 + SUMMED SPIN DENSITY -0.00162281 + TOTAL ATOMIC SPINS : + 2.0935838 -2.0955677 0.0001805 0.0001805 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 18.60 TCPU 11.82 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 19.45 TCPU 12.44 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 20.52 TCPU 12.98 + NUMERICALLY INTEGRATED DENSITY 41.9991801703 42.0008029989 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 21.18 TCPU 13.59 + CYC 5 ETOT(AU) -3.323066242299E+03 DETOT -2.46E-03 tst 1.26E-04 PX 2.47E-02 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 21.29 TCPU 13.64 + DIIS TEST: 0.15892E-02 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 21.53 TCPU 13.77 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5229538E-01 (RES. CHARGE 4.72E-12;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 21.65 TCPU 13.83 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4073040 26.4726064 15.5600448 15.5600448 + SUMMED SPIN DENSITY 0.01976154 + TOTAL ATOMIC SPINS : + 1.9758289 -1.9479293 -0.0040690 -0.0040690 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 21.70 TCPU 13.85 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 22.86 TCPU 14.47 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 23.34 TCPU 14.70 + NUMERICALLY INTEGRATED DENSITY 42.0098723779 41.9901108517 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 24.10 TCPU 15.21 + CYC 6 ETOT(AU) -3.323066373505E+03 DETOT -1.31E-04 tst 1.26E-04 PX 1.45E-02 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 24.20 TCPU 15.31 + DIIS TEST: 0.92034E-02 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 24.41 TCPU 15.50 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5241570E-01 (RES. CHARGE 1.27E-10;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 24.52 TCPU 15.55 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4716651 26.4087489 15.5597930 15.5597930 + SUMMED SPIN DENSITY -0.01789096 + TOTAL ATOMIC SPINS : + 1.9375438 -1.9635262 0.0040457 0.0040457 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 24.57 TCPU 15.58 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 25.60 TCPU 16.20 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 26.46 TCPU 16.98 + NUMERICALLY INTEGRATED DENSITY 41.9910461227 42.0089371073 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 27.16 TCPU 17.54 + CYC 7 ETOT(AU) -3.323066459561E+03 DETOT -8.61E-05 tst 1.61E-05 PX 6.66E-03 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 27.25 TCPU 17.59 + DIIS TEST: 0.86314E-02 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27.45 TCPU 17.73 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5304202E-01 (RES. CHARGE 4.26E-14;IT. 10) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27.57 TCPU 17.85 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4308620 26.4310071 15.5690654 15.5690654 + SUMMED SPIN DENSITY 0.00024328 + TOTAL ATOMIC SPINS : + 1.8201792 -1.8199085 -0.0000137 -0.0000137 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 27.61 TCPU 17.88 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 28.56 TCPU 18.51 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 29.47 TCPU 18.96 + NUMERICALLY INTEGRATED DENSITY 42.0001132388 41.9998699771 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 30.13 TCPU 19.41 + CYC 8 ETOT(AU) -3.323067505551E+03 DETOT -1.05E-03 tst 1.20E-04 PX 1.37E-02 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 30.21 TCPU 19.48 + DIIS TEST: 0.14890E-03 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30.42 TCPU 19.58 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5314903E-01 (RES. CHARGE 0.00E+00;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30.53 TCPU 19.63 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4305307 26.4300667 15.5697013 15.5697013 + SUMMED SPIN DENSITY 0.00014564 + TOTAL ATOMIC SPINS : + 1.7668555 -1.7667554 0.0000227 0.0000227 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 30.59 TCPU 19.66 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 31.82 TCPU 20.29 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 32.23 TCPU 20.48 + NUMERICALLY INTEGRATED DENSITY 42.0000644165 41.9999187934 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 32.88 TCPU 20.95 + CYC 9 ETOT(AU) -3.323067584192E+03 DETOT -7.86E-05 tst 9.55E-06 PX 5.93E-03 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 32.99 TCPU 21.00 + DIIS TEST: 0.33972E-04 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 33.17 TCPU 21.09 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5323373E-01 (RES. CHARGE 9.95E-14;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 33.31 TCPU 21.15 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4303726 26.4306212 15.5695031 15.5695031 + SUMMED SPIN DENSITY 0.00019269 + TOTAL ATOMIC SPINS : + 1.7074751 -1.7072186 -0.0000319 -0.0000319 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 33.36 TCPU 21.18 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 34.29 TCPU 21.80 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 35.00 TCPU 22.51 + NUMERICALLY INTEGRATED DENSITY 42.0000879395 41.9998952667 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 35.68 TCPU 22.88 + CYC 10 ETOT(AU) -3.323067613270E+03 DETOT -2.91E-05 tst 1.10E-05 PX 6.86E-03 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 35.78 TCPU 22.93 + DIIS TEST: 0.18362E-05 AT SCF CYCLE 10 - DIIS ACTIVE - HISTORY: 10 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 35.99 TCPU 23.03 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5325297E-01 (RES. CHARGE 2.57E-11;IT. 6) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 36.09 TCPU 23.08 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4307790 26.4309649 15.5691280 15.5691280 + SUMMED SPIN DENSITY 0.00011093 + TOTAL ATOMIC SPINS : + 1.6859822 -1.6858306 -0.0000204 -0.0000204 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 36.15 TCPU 23.11 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 36.83 TCPU 23.74 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 37.85 TCPU 24.31 + NUMERICALLY INTEGRATED DENSITY 42.0000470598 41.9999361447 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 38.49 TCPU 24.63 + CYC 11 ETOT(AU) -3.323067610596E+03 DETOT 2.67E-06 tst 1.46E-06 PX 2.43E-03 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 38.56 TCPU 24.70 + DIIS TEST: 0.38168E-06 AT SCF CYCLE 11 - DIIS ACTIVE - HISTORY: 11 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 38.75 TCPU 24.80 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5324805E-01 (RES. CHARGE 1.28E-13;IT. 6) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 38.88 TCPU 24.86 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4309784 26.4310444 15.5689886 15.5689886 + SUMMED SPIN DENSITY 0.00006212 + TOTAL ATOMIC SPINS : + 1.6840337 -1.6839542 -0.0000087 -0.0000087 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 38.92 TCPU 24.87 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 40.17 TCPU 25.50 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 40.88 TCPU 25.84 + NUMERICALLY INTEGRATED DENSITY 42.0000226555 41.9999605495 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 41.59 TCPU 26.40 + CYC 12 ETOT(AU) -3.323067610145E+03 DETOT 4.51E-07 tst 1.41E-08 PX 1.95E-04 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 41.67 TCPU 26.44 + DIIS TEST: 0.30261E-07 AT SCF CYCLE 12 - DIIS ACTIVE - HISTORY: 12 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 41.86 TCPU 26.54 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5325203E-01 (RES. CHARGE 2.84E-14;IT. 6) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 41.99 TCPU 26.60 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4310949 26.4311322 15.5688865 15.5688865 + SUMMED SPIN DENSITY 0.00003665 + TOTAL ATOMIC SPINS : + 1.6825685 -1.6825221 -0.0000049 -0.0000049 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 42.03 TCPU 26.63 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 43.27 TCPU 27.25 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 43.92 TCPU 27.83 + NUMERICALLY INTEGRATED DENSITY 42.0000099208 41.9999732842 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 44.60 TCPU 28.37 + CYC 13 ETOT(AU) -3.323067609655E+03 DETOT 4.90E-07 tst 9.05E-09 PX 1.62E-04 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 44.71 TCPU 28.42 + DIIS TEST: 0.67691E-08 AT SCF CYCLE 13 - DIIS ACTIVE - HISTORY: 13 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 44.92 TCPU 28.52 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5325079E-01 (RES. CHARGE 4.96E-10;IT. 4) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 45.03 TCPU 28.58 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4311014 26.4311203 15.5688891 15.5688891 + SUMMED SPIN DENSITY 0.00002508 + TOTAL ATOMIC SPINS : + 1.6823874 -1.6823565 -0.0000029 -0.0000029 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 45.08 TCPU 28.61 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 45.79 TCPU 29.23 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 47.08 TCPU 29.93 + NUMERICALLY INTEGRATED DENSITY 42.0000041366 41.9999790683 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 47.71 TCPU 30.39 + CYC 14 ETOT(AU) -3.323067609602E+03 DETOT 5.32E-08 tst 1.55E-10 PX 2.05E-05 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 47.79 TCPU 30.47 + DIIS TEST: 0.66316E-09 AT SCF CYCLE 14 - DIIS ACTIVE - HISTORY: 14 CYCLES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 47.96 TCPU 30.56 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.5325087E-01 (RES. CHARGE 2.15E-12;IT. 4) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 48.04 TCPU 30.60 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.4311114 26.4311181 15.5688853 15.5688853 + SUMMED SPIN DENSITY 0.00001523 + TOTAL ATOMIC SPINS : + 1.6822584 -1.6822403 -0.0000015 -0.0000015 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 48.10 TCPU 30.63 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 49.02 TCPU 31.25 + +++ ENERGIES IN A.U. +++ + ::: EXT EL-POLE -1.7713474744470E+03 + ::: EXT EL-SPHEROPOLE 2.2661688385224E+01 + ::: BIELET ZONE E-E 2.7852160774641E+03 + ::: TOTAL E-E 1.0365302914023E+03 + ::: TOTAL E-N + N-E -7.0791876859718E+03 + ::: TOTAL N-N -4.3692556241294E+02 + ::: KINETIC ENERGY 3.3185315300836E+03 + ::: PSEUDO TOTAL ENERGY -3.1610514268988E+03 + ::: VIRIAL COEFFICIENT 1.0243040492313E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 49.75 TCPU 31.64 + NUMERICALLY INTEGRATED DENSITY 41.9999992117 41.9999839932 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 50.37 TCPU 31.96 + CYC 15 ETOT(AU) -3.323067609574E+03 DETOT 2.79E-08 tst 1.06E-10 PX 2.05E-05 + + == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -3.3230676095742E+03 CYCLES 15 + + + ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.00000+(PBE EXCH)*1.00000+PBE CORR + + + TOTAL ENERGY(DFT)(AU)( 15) -3.3230676095742E+03 DE 2.8E-08 tester 1.1E-10 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 50.39 TCPU 31.97 + + ******************************************************************************* + * FORCE CALCULATION * + ******************************************************************************* + + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 52.72 TCPU 33.47 + INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 0 + INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 748800 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 58.15 TCPU 37.36 + + CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL) + ATOM X Y Z + 1 26 -5.586213777652E-16 -1.073072017984E-14 0.000000000000E+00 + 2 26 1.702353206911E-15 2.015949991097E-14 7.105427357601E-15 + 3 16 -1.682709295960E-15 2.508931775922E-15 -3.042047331849E-02 + 4 16 5.320385729098E-16 -1.195158929486E-14 3.042047331848E-02 + + RESULTANT FORCE -6.938893903907E-18 -1.387778780782E-17 0.000000000000E+00 + + ATOMIC PART + + SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE) + + 1 -4.3021046E-02 + + CELL PART + + GRADIENT WITH RESPECT TO THE CELL PARAMETER IN HARTREE/BOHR +ORDER: -D/DA1X, -D/DA1Y, -D/DA1Z + -D/DA2X, -D/DA2Y, -D/DA2Z + -D/DA3X, -D/DA3Y, -D/DA3Z + -0.134620603631E-01 -0.562109464365E-15 -0.252694824263E-16 + -0.425554736558E-15 -0.134620603630E-01 0.661434408991E-14 + -0.921473048012E-15 0.260644728135E-14 -0.164937954476E-01 + +STRESS TENSOR, IN HARTREE/BOHR^3: +ORDER: 11 12 13 + 21 22 23 + 31 32 33 + 0.198229577123E-03 0.626631683378E-17 0.204619933000E-16 + 0.827709268958E-17 0.198229577122E-03 -0.578780973820E-16 + 0.372094514539E-18 -0.973965794631E-16 0.366256975901E-03 + +STRESS TENSOR DOES NOT CORRESPOND TO +HYDROSTATIC PRESSURE, NO PRESSURE COMPUTED! + + SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE) + + 1 -4.5291078E-02 2 1.5276742E-02 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA_C TELAPSE 63.06 TCPU 40.10 + INFORMATION **** optc001 **** GEOMETRY OUTPUT FILE + CLASSICAL MODEL (SCHLEGEL) USED AS INITIAL HESSIAN MATRIX + REFERENCE GEOMETRY DEFINED + + MAX GRADIENT 0.045291 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.037128 THRESHOLD 0.000300 CONVERGED NO + + GRADIENT NORM 0.064308 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.3594 0.7570 0.8670 + + INITIAL TRUST RADIUS 0.5000000000E+00 + + PREDICTED ENERGY CHANGE -0.285E-02 + + INITIAL DISPLACEMENTS + -0.033887 -0.086131 0.022179 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 63.17 TCPU 40.13 + + OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPT + + - INFORMATION ON SCF MOVED TO SCFOUT.LOG + GEOMETRY OPTIMIZATION INFORMATION STORED IN OPTINFO.DAT + + OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPT + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 2 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 65.283397 - DENSITY 4.472 g/cm^3 + A B C ALPHA BETA GAMMA + 3.51914838 3.51914838 5.27141960 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.578322063623E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.578322063623E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 14) -3.3230725046537E+03 DE (AU) -4.895E-03 + + UPDATED TRUST RADIUS 0.100E+01 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 -3.3026742E-02 2 -2.9535245E-02 3 1.5228601E-02 + + GRADIENT NORM 0.046851 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1793 0.5002 0.7833 + + PREDICTED ENERGY CHANGE -0.500E-02 + + MAX GRADIENT 0.033027 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.027049 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.190760 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.130766 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 118.21 TCPU 73.74 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 3 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 60.525732 - DENSITY 4.823 g/cm^3 + A B C ALPHA BETA GAMMA + 3.45665123 3.45665123 5.06557707 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.508981157406E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.508981157406E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 14) -3.3230761924537E+03 DE (AU) -3.688E-03 + + UPDATED TRUST RADIUS 0.100E+01 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.2555889E-03 2 3.3813281E-02 3 1.6102036E-02 + + GRADIENT NORM 0.038351 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2854 0.4727 0.8398 + + PREDICTED ENERGY CHANGE -0.146E-02 + + MAX GRADIENT 0.033813 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.022142 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.084801 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.050213 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 178.00 TCPU 109.92 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 4 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.554235 - DENSITY 4.667 g/cm^3 + A B C ALPHA BETA GAMMA + 3.49276626 3.49276626 5.12764170 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.521797182474E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.521797182474E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 11) -3.3230772743026E+03 DE (AU) -1.082E-03 + + UPDATED TRUST RADIUS 0.100E+01 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 -1.1748621E-02 2 -1.4284205E-03 3 1.2841664E-02 + + GRADIENT NORM 0.017464 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.3346 0.5415 0.7139 + + PREDICTED ENERGY CHANGE -0.283E-03 + + MAX GRADIENT 0.012842 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.010083 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.023210 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.018755 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 224.28 TCPU 140.75 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 5 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.528593 - DENSITY 4.669 g/cm^3 + A B C ALPHA BETA GAMMA + 3.50039415 3.50039415 5.10322548 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.505931904628E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505931904628E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 9) -3.3230777882924E+03 DE (AU) -5.140E-04 + + UPDATED TRUST RADIUS 0.200E+01 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 -6.3171941E-03 2 1.8634159E-03 3 9.8966306E-03 + + GRADIENT NORM 0.011888 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1531 0.3762 0.7734 + + PREDICTED ENERGY CHANGE -0.446E-03 + + MAX GRADIENT 0.009897 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.006863 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.056318 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.043789 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 268.30 TCPU 167.48 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 6 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.932685 - DENSITY 4.639 g/cm^3 + A B C ALPHA BETA GAMMA + 3.52769307 3.52769307 5.05702009 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.472418528101E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.472418528101E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + ENERGY DIFFERENCE WITH RESPECT TO FIRST CALCULATION USING + THE PRESENT REFERENCE GEOMETRY: 1.017871816384E-02 + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 9) -3.3230766381166E+03 DE (AU) 1.150E-03 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 2.3616123E-03 2 2.8032393E-03 3 3.1974909E-03 + + GRADIENT NORM 0.004864 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1531 0.3762 0.7734 + + PREDICTED ENERGY CHANGE -0.206E-04 + + MAX GRADIENT 0.003197 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.002808 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.009100 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.006397 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 326.51 TCPU 203.16 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 7 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 63.080335 - DENSITY 4.628 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53365498 3.53365498 5.05179481 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.471038297378E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.471038297378E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 9) -3.3230766639725E+03 DE (AU) -2.586E-05 + + UPDATED TRUST RADIUS 0.400E+01 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 1.8884016E-03 2 4.9311214E-04 3 2.0766868E-03 + + GRADIENT NORM 0.002850 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1269 0.3817 0.5154 + + PREDICTED ENERGY CHANGE -0.142E-04 + + MAX GRADIENT 0.002077 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.001645 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.011212 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.006691 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 379.28 TCPU 237.26 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 8 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 63.128459 - DENSITY 4.625 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53850975 3.53850975 5.04178583 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.472563771415E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.472563771415E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 8) -3.3230766761377E+03 DE (AU) -1.217E-05 + + UPDATED TRUST RADIUS 0.400E+01 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 1.4297514E-03 2 -1.2287323E-03 3 1.1278485E-03 + + GRADIENT NORM 0.002197 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.8108E-01 0.2353 0.6928 + + PREDICTED ENERGY CHANGE -0.170E-04 + + MAX GRADIENT 0.001430 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.001268 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.016039 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.010609 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 429.98 TCPU 269.37 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 9 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 63.046531 - DENSITY 4.631 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54264852 3.54264852 5.02348446 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.478390169419E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.478390169419E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230766853884E+03 DE (AU) -9.251E-06 + + UPDATED TRUST RADIUS 0.400E+01 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.6891810E-04 2 -2.4333630E-03 3 2.8278299E-04 + + GRADIENT NORM 0.002599 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.3471E-01 0.1966 0.8102 + + PREDICTED ENERGY CHANGE -0.301E-04 + + MAX GRADIENT 0.002433 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.001501 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.029014 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.022236 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 476.07 TCPU 296.52 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 10 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.705606 - DENSITY 4.656 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54653404 3.54653404 4.98537811 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.493233005802E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.493233005802E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 9) -3.3230766853989E+03 DE (AU) -1.043E-08 + + UPDATED TRUST RADIUS 0.963E-02 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 -2.4465457E-05 2 -2.8326626E-03 3 -5.0207717E-04 + + GRADIENT NORM 0.002877 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2377E-01 0.1827 0.7663 + NEWTON STEP ( 0.2940016758E-01) EXCEEDS TRUST RADIUS ( 0.9628559708E-02) + LEVEL SHIFT -0.4748805155E-01 + + PREDICTED ENERGY CHANGE -0.112E-04 + + MAX GRADIENT 0.002833 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.001661 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.006513 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.005559 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 529.49 TCPU 327.65 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 11 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.546059 - DENSITY 4.668 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54495739 3.54495739 4.97711771 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.497299564844E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.497299564844E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 9) -3.3230766903278E+03 DE (AU) -4.929E-06 + + UPDATED TRUST RADIUS 0.963E-02 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 1.6412493E-04 2 -1.7468651E-03 3 -3.4088300E-04 + + GRADIENT NORM 0.001787 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2600E-01 0.1307 0.5118 + NEWTON STEP ( 0.2369019837E-01) EXCEEDS TRUST RADIUS ( 0.9628559708E-02) + LEVEL SHIFT -0.3414498709E-01 + + PREDICTED ENERGY CHANGE -0.886E-05 + + MAX GRADIENT 0.001747 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.001032 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.006913 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.005559 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 584.60 TCPU 360.77 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 12 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.377184 - DENSITY 4.680 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54249584 3.54249584 4.97057996 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.501753719338E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.501753719338E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 8) -3.3230766911143E+03 DE (AU) -7.866E-07 + + UPDATED TRUST RADIUS 0.241E-02 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 3.2315856E-04 2 -5.1253930E-04 3 -5.9223355E-05 + + GRADIENT NORM 0.000609 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2716E-01 0.1168 0.5351 + NEWTON STEP ( 0.1360245655E-01) EXCEEDS TRUST RADIUS ( 0.2407139927E-02) + LEVEL SHIFT -0.1204794055E+00 + + PREDICTED ENERGY CHANGE -0.118E-05 + + MAX GRADIENT 0.000513 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000351 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.001787 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.001390 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 634.40 TCPU 392.68 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 13 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.338665 - DENSITY 4.683 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54188021 3.54188021 4.96923761 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.503002531608E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.503002531608E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230766903746E+03 DE (AU) 7.397E-07 + + UPDATED TRUST RADIUS 0.602E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2716E-01 0.1168 0.5351 + NEWTON STEP ( 0.1360245655E-01) EXCEEDS TRUST RADIUS ( 0.6017849817E-03) + LEVEL SHIFT -0.5633923862E+00 + + PREDICTED ENERGY CHANGE -0.342E-06 + + MAX GRADIENT 0.000513 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000351 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000450 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000347 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 665.90 TCPU 413.55 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 14 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.366212 - DENSITY 4.681 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54228148 3.54228148 4.97030722 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.502032603540E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.502032603540E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230766911127E+03 DE (AU) 1.615E-09 + + UPDATED TRUST RADIUS 0.150E-03 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 3.3994671E-04 2 -4.1823763E-04 3 -3.4333117E-05 + + GRADIENT NORM 0.000540 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2754E-01 0.1042 0.5792 + NEWTON STEP ( 0.1308241394E-01) EXCEEDS TRUST RADIUS ( 0.1504462454E-03) + LEVEL SHIFT -0.2270500736E+01 + + PREDICTED ENERGY CHANGE -0.800E-07 + + MAX GRADIENT 0.000418 THRESHOLD 0.000450 CONVERGED YES + RMS GRADIENT 0.000312 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000112 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000087 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 707.23 TCPU 442.74 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 15 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.363492 - DENSITY 4.681 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54222742 3.54222742 4.97024206 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.502102912247E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.502102912247E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230766850596E+03 DE (AU) 6.053E-06 + + UPDATED TRUST RADIUS 0.376E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2754E-01 0.1042 0.5792 + NEWTON STEP ( 0.1308241394E-01) EXCEEDS TRUST RADIUS ( 0.3761156136E-04) + LEVEL SHIFT -0.9164636442E+01 + + PREDICTED ENERGY CHANGE -0.202E-07 + + MAX GRADIENT 0.000418 THRESHOLD 0.000450 CONVERGED YES + RMS GRADIENT 0.000312 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000029 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000022 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 722.07 TCPU 451.59 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 16 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.365511 - DENSITY 4.681 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54226740 3.54226740 4.97029080 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.502049449613E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.502049449613E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + N OF POINTS AFTER LAST CHANGE: 10 + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 9) -3.3230773648263E+03 DE (AU) -6.737E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 7.3549149E-04 2 -8.2166923E-04 3 1.0009640E-04 + + GRADIENT NORM 0.001107 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2754E-01 0.1042 0.5792 + NEWTON STEP ( 0.3104069368E-01) EXCEEDS TRUST RADIUS ( 0.3761156136E-04) + LEVEL SHIFT -0.2220450031E+02 + + PREDICTED ENERGY CHANGE -0.416E-07 + + MAX GRADIENT 0.000822 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000639 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000028 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000022 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 776.13 TCPU 487.20 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 17 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.364834 - DENSITY 4.681 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54225581 3.54225581 4.97026938 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.502067007777E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.502067007777E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230773647472E+03 DE (AU) 7.911E-08 + + UPDATED TRUST RADIUS 0.940E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 7.4557470E-04 2 -7.9054845E-04 3 1.0585552E-04 + + GRADIENT NORM 0.001092 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2844E-01 0.1296 2.149 + NEWTON STEP ( 0.2779853014E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.7497000527E+00 + + PREDICTED ENERGY CHANGE -0.100E-05 + + MAX GRADIENT 0.000791 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000630 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000838 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 809.33 TCPU 509.12 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 18 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.352478 - DENSITY 4.682 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54209341 3.54209341 4.96974031 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.502652465323E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.502652465323E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774511447E+03 DE (AU) -8.640E-05 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.9962498E-04 2 -1.1187391E-03 3 1.7532766E-04 + + GRADIENT NORM 0.001446 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2844E-01 0.1296 2.149 + NEWTON STEP ( 0.3675615045E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.1003099146E+01 + + PREDICTED ENERGY CHANGE -0.132E-05 + + MAX GRADIENT 0.001119 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000835 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000804 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 858.80 TCPU 543.26 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 19 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.339018 - DENSITY 4.683 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54191673 3.54191673 4.96916321 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.503214057632E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.503214057632E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774517749E+03 DE (AU) -6.302E-07 + + UPDATED TRUST RADIUS 0.100E-02 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.6957988E-04 2 -1.0769689E-03 3 1.9083090E-04 + + GRADIENT NORM 0.001397 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2955E-01 0.8803E-01 1.103 + NEWTON STEP ( 0.3870737432E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.1088184727E+01 + + PREDICTED ENERGY CHANGE -0.135E-05 + + MAX GRADIENT 0.001077 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000807 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000723 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 903.49 TCPU 573.09 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 20 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.322699 - DENSITY 4.684 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54166802 3.54166802 4.96856014 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.503718997072E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.503718997072E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774525516E+03 DE (AU) -7.766E-07 + + UPDATED TRUST RADIUS 0.100E-02 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.7377852E-04 2 -9.7641747E-04 3 2.1436970E-04 + + GRADIENT NORM 0.001328 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.3048E-01 0.9685E-01 0.7966 + NEWTON STEP ( 0.3582672033E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.1035870796E+01 + + PREDICTED ENERGY CHANGE -0.129E-05 + + MAX GRADIENT 0.000976 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000767 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000710 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 949.63 TCPU 603.55 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 21 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.306204 - DENSITY 4.686 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54142372 3.54142372 4.96793049 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.504215181031E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.504215181031E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774532151E+03 DE (AU) -6.636E-07 + + UPDATED TRUST RADIUS 0.100E-02 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.8052785E-04 2 -8.7174058E-04 3 2.3822757E-04 + + GRADIENT NORM 0.001262 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.3021E-01 0.1006 0.7795 + NEWTON STEP ( 0.3499579767E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.1005814660E+01 + + PREDICTED ENERGY CHANGE -0.123E-05 + + MAX GRADIENT 0.000881 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000728 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000729 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 997.63 TCPU 633.90 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 22 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.290417 - DENSITY 4.687 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54120255 3.54120255 4.96729215 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.504724378098E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.504724378098E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774537427E+03 DE (AU) -5.276E-07 + + UPDATED TRUST RADIUS 0.100E-02 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.7803590E-04 2 -7.8205124E-04 3 2.6059232E-04 + + GRADIENT NORM 0.001204 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2935E-01 0.1008 0.8028 + NEWTON STEP ( 0.3527051295E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.9893818773E+00 + + PREDICTED ENERGY CHANGE -0.118E-05 + + MAX GRADIENT 0.000878 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000695 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000747 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1043.58 TCPU 662.05 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 23 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.275397 - DENSITY 4.688 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54100524 3.54100524 4.96664784 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505246459005E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505246459005E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774540239E+03 DE (AU) -2.812E-07 + + UPDATED TRUST RADIUS 0.250E-03 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.5672986E-04 2 -7.0264906E-04 3 2.8652680E-04 + + GRADIENT NORM 0.001144 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.3000E-01 0.1150 0.8145 + NEWTON STEP ( 0.3245329732E-01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.3810621900E+01 + + PREDICTED ENERGY CHANGE -0.284E-06 + + MAX GRADIENT 0.000857 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000661 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000188 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1084.65 TCPU 687.40 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 24 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.271717 - DENSITY 4.688 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54095849 3.54095849 4.96648548 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505377928163E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505377928163E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774541082E+03 DE (AU) -8.430E-08 + + UPDATED TRUST RADIUS 0.250E-03 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.5580247E-04 2 -6.8979681E-04 3 2.8964942E-04 + + GRADIENT NORM 0.001137 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2199E-01 0.8326E-01 0.8356 + NEWTON STEP ( 0.4881478610E-01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.4252222696E+01 + + PREDICTED ENERGY CHANGE -0.283E-06 + + MAX GRADIENT 0.000856 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000656 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000189 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1128.68 TCPU 714.89 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 25 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.268066 - DENSITY 4.689 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54091220 3.54091220 4.96632411 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.505510106874E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505510106874E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774541828E+03 DE (AU) -7.459E-08 + + UPDATED TRUST RADIUS 0.250E-03 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.5051954E-04 2 -6.7241000E-04 3 2.9520671E-04 + + GRADIENT NORM 0.001124 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2923E-01 0.1078 0.8346 + NEWTON STEP ( 0.3353732487E-01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.3842991952E+01 + + PREDICTED ENERGY CHANGE -0.279E-06 + + MAX GRADIENT 0.000851 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000649 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000190 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1166.34 TCPU 739.03 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 26 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.264474 - DENSITY 4.689 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54086811 3.54086811 4.96616135 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505642901361E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505642901361E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774542484E+03 DE (AU) -6.554E-08 + + UPDATED TRUST RADIUS 0.625E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.4630527E-04 2 -6.5798726E-04 3 2.9976315E-04 + + GRADIENT NORM 0.001113 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2629E-01 0.9886E-01 0.8427 + NEWTON STEP ( 0.3829727974E-01) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.1595079979E+02 + + PREDICTED ENERGY CHANGE -0.695E-07 + + MAX GRADIENT 0.000846 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000643 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000048 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1209.06 TCPU 765.49 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 27 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.263578 - DENSITY 4.689 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54085710 3.54085710 4.96612074 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505676143283E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505676143283E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774542535E+03 DE (AU) -5.180E-09 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.4426998E-04 2 -6.5759914E-04 3 2.9991073E-04 + + GRADIENT NORM 0.001111 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2497E-01 0.7117E-01 0.8192 + NEWTON STEP ( 0.4340115775E-01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.6907368168E+02 + + PREDICTED ENERGY CHANGE -0.174E-07 + + MAX GRADIENT 0.000844 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000642 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000012 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1241.55 TCPU 786.00 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 28 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.263353 - DENSITY 4.689 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54085433 3.54085433 4.96611057 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505684435383E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505684435383E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + N OF POINTS AFTER LAST CHANGE: 10 + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774503129E+03 DE (AU) 3.941E-06 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.4100465E-04 2 -6.3801290E-04 3 2.9601865E-04 + + GRADIENT NORM 0.001096 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2497E-01 0.7117E-01 0.8192 + NEWTON STEP ( 0.4280185556E-01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.6811937615E+02 + + PREDICTED ENERGY CHANGE -0.171E-07 + + MAX GRADIENT 0.000841 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000633 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000012 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1282.82 TCPU 812.89 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 29 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.263132 - DENSITY 4.689 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54085162 3.54085162 4.96610050 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505692807795E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.505692807795E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 4) -3.3230774503183E+03 DE (AU) -5.412E-09 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.4997201E-04 2 -6.1300950E-04 3 3.1027512E-04 + + GRADIENT NORM 0.001093 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.3159E-02 0.2537 15.80 + NEWTON STEP ( 0.3399504753E+00) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.6871914212E+02 + + PREDICTED ENERGY CHANGE -0.171E-07 + + MAX GRADIENT 0.000850 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000631 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000012 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1320.00 TCPU 835.19 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 30 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.262924 - DENSITY 4.689 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54084929 3.54084929 4.96609044 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505701368527E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505701368527E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774503191E+03 DE (AU) -8.376E-10 + + UPDATED TRUST RADIUS 0.391E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.4072343E-04 2 -6.3512977E-04 3 2.9748221E-04 + + GRADIENT NORM 0.001095 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + -41.36 0.8687E-03 0.2406 + NEWTON STEP ( 0.1000000500E+01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.4145192743E+02 + + PREDICTED ENERGY CHANGE -0.208E-04 + + MAX GRADIENT 0.000841 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000632 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000825 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + + WARNINGWARNINGWARNINGWARNINGWARNINGWARNINGWARNINGWARNINGWARNINGWARNINGWARNING + + FLAT SURFACE - NO CHANGE IN ENERGY FOR 4 STEPS + CONVERGENCE TESTS NOT SATISFIED AFTER 30 ENERGY AND GRADIENT CALCULATIONS + + WARNINGWARNINGWARNINGWARNINGWARNINGWARNINGWARNINGWARNINGWARNINGWARNINGWARNING + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + FINALRUN OPTION: RE-STARTING OPTIMIZATION + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1353.00 TCPU 856.08 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 31 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.242850 - DENSITY 4.690 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54030232 3.54030232 4.96602350 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505483062340E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505483062340E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774493201E+03 DE (AU) 9.990E-07 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 1.0410216E-03 2 -2.5435253E-04 3 3.6153145E-04 + + GRADIENT NORM 0.001131 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + -41.36 0.8687E-03 0.2406 + NEWTON STEP ( 0.1000000500E+01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.4167372857E+02 + + PREDICTED ENERGY CHANGE -0.210E-04 + + MAX GRADIENT 0.001041 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000653 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000799 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1401.05 TCPU 888.50 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 32 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.262294 - DENSITY 4.689 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54084205 3.54084205 4.96606057 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505731729362E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505731729362E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774485041E+03 DE (AU) 8.160E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + -41.36 0.8687E-03 0.2406 + NEWTON STEP ( 0.1000000031E+01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.4261629533E+02 + + PREDICTED ENERGY CHANGE -0.138E-05 + + MAX GRADIENT 0.001041 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000653 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000190 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1431.61 TCPU 906.87 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 33 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.247472 - DENSITY 4.690 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54043382 3.54043382 4.96602334 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505556286995E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505556286995E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 4) -3.3230774486870E+03 DE (AU) 6.331E-07 + + UPDATED TRUST RADIUS 0.625E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + -41.36 0.8687E-03 0.2406 + NEWTON STEP ( 0.1000000002E+01) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.4638656235E+02 + + PREDICTED ENERGY CHANGE -0.113E-06 + + MAX GRADIENT 0.001041 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000653 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000038 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1467.55 TCPU 930.52 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 34 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.243755 - DENSITY 4.690 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54033091 3.54033091 4.96601553 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505509899089E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505509899089E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 8) -3.3230774492934E+03 DE (AU) 2.667E-08 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 1.0270467E-03 2 -2.7695732E-04 3 3.5824879E-04 + + GRADIENT NORM 0.001122 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.8611E-03 0.2002 0.5253 + NEWTON STEP ( 0.1234509027E+01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.6803652006E+02 + + PREDICTED ENERGY CHANGE -0.175E-07 + + MAX GRADIENT 0.001027 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000648 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000014 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1520.72 TCPU 964.15 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 35 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.243661 - DENSITY 4.690 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54033088 3.54033088 4.96600807 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505519880568E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505519880568E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774493081E+03 DE (AU) -1.469E-08 + + UPDATED TRUST RADIUS 0.313E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 1.0272580E-03 2 -2.7314069E-04 3 3.5946018E-04 + + GRADIENT NORM 0.001122 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1063E-03 0.1302 2.864 + NEWTON STEP ( 0.1050001376E+02) EXCEEDS TRUST RADIUS ( 0.3125000000E-04) + LEVEL SHIFT -0.3570383303E+02 + + PREDICTED ENERGY CHANGE -0.351E-07 + + MAX GRADIENT 0.001027 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000648 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000029 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000018 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1552.80 TCPU 985.77 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 36 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.243480 - DENSITY 4.690 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54033101 3.54033101 4.96599328 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.505539888425E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.505539888425E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774492895E+03 DE (AU) 1.863E-08 + + UPDATED TRUST RADIUS 0.781E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 1.0219481E-03 2 -2.8141865E-04 3 3.5833285E-04 + + GRADIENT NORM 0.001119 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1200E-02 0.1916 0.9975 + NEWTON STEP ( 0.8800247027E+00) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.1054491662E+01 + + PREDICTED ENERGY CHANGE -0.109E-05 + + MAX GRADIENT 0.001022 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000646 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000863 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1598.63 TCPU 1016.01 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 37 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.234016 - DENSITY 4.691 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54026578 3.54026578 4.96542122 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.506142634054E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.506142634054E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774498840E+03 DE (AU) -5.946E-07 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 9.4379863E-04 2 -3.1577595E-04 3 3.6621670E-04 + + GRADIENT NORM 0.001060 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1200E-02 0.1916 0.9975 + NEWTON STEP ( 0.8493466773E+00) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.1017690019E+01 + + PREDICTED ENERGY CHANGE -0.104E-05 + + MAX GRADIENT 0.000944 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000612 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000842 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1640.69 TCPU 1042.65 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 38 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.223920 - DENSITY 4.692 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54019642 3.54019642 4.96481017 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.506730636174E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.506730636174E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774498190E+03 DE (AU) 6.508E-08 + + UPDATED TRUST RADIUS 0.250E-03 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.7754596E-04 2 -3.3675030E-04 3 3.7881948E-04 + + GRADIENT NORM 0.001013 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1210E-01 0.1462 0.2702 + NEWTON STEP ( 0.7110839192E-01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.3425817766E+01 + + PREDICTED ENERGY CHANGE -0.252E-06 + + MAX GRADIENT 0.000878 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000585 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000214 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1684.71 TCPU 1072.20 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 39 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.221810 - DENSITY 4.692 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54018987 3.54018987 4.96466021 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.506880496661E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.506880496661E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774495681E+03 DE (AU) 2.509E-07 + + UPDATED TRUST RADIUS 0.625E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1210E-01 0.1462 0.2702 + NEWTON STEP ( 0.7110839192E-01) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.1373957959E+02 + + PREDICTED ENERGY CHANGE -0.632E-07 + + MAX GRADIENT 0.000878 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000585 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000054 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1700.72 TCPU 1082.04 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 40 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.223409 - DENSITY 4.692 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54019501 3.54019501 4.96477336 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.506768363860E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.506768363860E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774497969E+03 DE (AU) 2.209E-08 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.7285868E-04 2 -3.3938289E-04 3 3.7930643E-04 + + GRADIENT NORM 0.001010 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.9426E-02 0.1808 0.2686 + NEWTON STEP ( 0.9461724130E-01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.5704959838E+02 + + PREDICTED ENERGY CHANGE -0.158E-07 + + MAX GRADIENT 0.000873 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000583 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000013 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1746.87 TCPU 1109.27 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 41 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.223281 - DENSITY 4.692 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54019466 3.54019466 4.96476414 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.506777788757E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.506777788757E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774498438E+03 DE (AU) -4.693E-08 + + UPDATED TRUST RADIUS 0.313E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.7708281E-04 2 -3.2129209E-04 3 3.8405035E-04 + + GRADIENT NORM 0.001010 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.7399E-04 0.1560 35.51 + NEWTON STEP ( 0.1364496851E+02) EXCEEDS TRUST RADIUS ( 0.3125000000E-04) + LEVEL SHIFT -0.3230495290E+02 + + PREDICTED ENERGY CHANGE -0.316E-07 + + MAX GRADIENT 0.000877 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000583 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000027 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000018 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1781.05 TCPU 1130.88 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 42 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.223044 - DENSITY 4.692 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54019439 3.54019439 4.96474603 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.506796790752E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.506796790752E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774498061E+03 DE (AU) 3.768E-08 + + UPDATED TRUST RADIUS 0.781E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 8.6792313E-04 2 -3.4285187E-04 3 3.7957672E-04 + + GRADIENT NORM 0.001007 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.8744E-02 0.2580 9.165 + NEWTON STEP ( 0.1094821844E+00) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.9485582576E+00 + + PREDICTED ENERGY CHANGE -0.992E-06 + + MAX GRADIENT 0.000868 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000582 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000820 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1825.69 TCPU 1155.82 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 43 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.213569 - DENSITY 4.693 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54016282 3.54016282 4.96407852 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.507369688393E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.507369688393E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774512257E+03 DE (AU) -1.420E-06 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 7.9795782E-04 2 -3.7343144E-04 3 3.8577466E-04 + + GRADIENT NORM 0.000962 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.8744E-02 0.2580 9.165 + NEWTON STEP ( 0.1059497514E+00) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.9176852073E+00 + + PREDICTED ENERGY CHANGE -0.950E-06 + + MAX GRADIENT 0.000798 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000555 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000801 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1873.80 TCPU 1183.79 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 44 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.203928 - DENSITY 4.693 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54013827 3.54013827 4.96337809 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.507929468739E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.507929468739E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774510141E+03 DE (AU) 2.116E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.8744E-02 0.2580 9.165 + NEWTON STEP ( 0.1059497514E+00) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.3696974142E+01 + + PREDICTED ENERGY CHANGE -0.240E-06 + + MAX GRADIENT 0.000798 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000555 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000205 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1903.96 TCPU 1202.59 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 45 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.211182 - DENSITY 4.693 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54015415 3.54015415 4.96391238 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.507513091426E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.507513091426E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774511671E+03 DE (AU) 5.855E-08 + + UPDATED TRUST RADIUS 0.625E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 7.8300619E-04 2 -3.8014151E-04 3 3.8861467E-04 + + GRADIENT NORM 0.000953 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1988E-01 0.1549 9.207 + NEWTON STEP ( 0.4538953467E-01) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.1440315032E+02 + + PREDICTED ENERGY CHANGE -0.595E-07 + + MAX GRADIENT 0.000783 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000550 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000051 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1941.64 TCPU 1227.14 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 46 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.210577 - DENSITY 4.693 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54015174 3.54015174 4.96387088 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.507548920037E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.507548920037E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774509993E+03 DE (AU) 1.678E-07 + + UPDATED TRUST RADIUS 0.156E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1988E-01 0.1549 9.207 + NEWTON STEP ( 0.4538953467E-01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.5767223943E+02 + + PREDICTED ENERGY CHANGE -0.149E-07 + + MAX GRADIENT 0.000783 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000550 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000013 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 1956.95 TCPU 1236.87 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 47 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.211031 - DENSITY 4.693 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54015353 3.54015353 4.96390203 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.507522057192E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.507522057192E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774511757E+03 DE (AU) -8.578E-09 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 7.7881810E-04 2 -3.8179367E-04 3 3.8851452E-04 + + GRADIENT NORM 0.000950 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.5193E-01 0.3078 9.382 + NEWTON STEP ( 0.1328162887E-01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.4350592747E+02 + + PREDICTED ENERGY CHANGE -0.148E-07 + + MAX GRADIENT 0.000779 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000549 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000013 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2001.46 TCPU 1262.71 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 48 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.210877 - DENSITY 4.693 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54015288 3.54015288 4.96389159 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.507530978336E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.507530978336E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774511693E+03 DE (AU) 6.421E-09 + + UPDATED TRUST RADIUS 0.391E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 7.7911967E-04 2 -3.8090150E-04 3 3.8787074E-04 + + GRADIENT NORM 0.000950 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1065E-01 0.2048 9.386 + NEWTON STEP ( 0.8615920529E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.9070706464E+00 + + PREDICTED ENERGY CHANGE -0.939E-06 + + MAX GRADIENT 0.000779 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000549 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000841 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2040.63 TCPU 1291.52 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 49 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.201239 - DENSITY 4.694 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54010052 3.54010052 4.96326941 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.508118265333E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.508118265333E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774496635E+03 DE (AU) 1.506E-06 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 7.0765248E-04 2 -4.0901971E-04 3 3.9999847E-04 + + GRADIENT NORM 0.000910 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1065E-01 0.2048 9.386 + NEWTON STEP ( 0.8119000919E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.8541031114E+00 + + PREDICTED ENERGY CHANGE -0.896E-06 + + MAX GRADIENT 0.000708 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000525 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000821 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2088.86 TCPU 1323.34 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 50 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.191431 - DENSITY 4.694 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54005722 3.54005722 4.96260814 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.508691796385E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.508691796385E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774493890E+03 DE (AU) 2.746E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1065E-01 0.2048 9.386 + NEWTON STEP ( 0.8119000919E-01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.3448369985E+01 + + PREDICTED ENERGY CHANGE -0.226E-06 + + MAX GRADIENT 0.000708 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000525 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000200 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2112.82 TCPU 1337.75 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 51 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.198719 - DENSITY 4.694 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54009119 3.54009119 4.96309447 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.508257802249E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.508257802249E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774495997E+03 DE (AU) 6.380E-08 + + UPDATED TRUST RADIUS 0.625E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 6.9268424E-04 2 -4.1296541E-04 3 4.0188036E-04 + + GRADIENT NORM 0.000901 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2271E-01 0.1334 8.821 + NEWTON STEP ( 0.3727716790E-01) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.1349728118E+02 + + PREDICTED ENERGY CHANGE -0.562E-07 + + MAX GRADIENT 0.000693 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000520 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000048 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2159.74 TCPU 1366.22 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 52 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.198045 - DENSITY 4.694 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54008841 3.54008841 4.96304851 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.508291574169E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.508291574169E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774494871E+03 DE (AU) 1.126E-07 + + UPDATED TRUST RADIUS 0.156E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2271E-01 0.1334 8.821 + NEWTON STEP ( 0.3727716790E-01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.5405726160E+02 + + PREDICTED ENERGY CHANGE -0.141E-07 + + MAX GRADIENT 0.000693 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000520 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000012 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2175.57 TCPU 1376.10 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 53 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.198547 - DENSITY 4.694 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54009040 3.54009040 4.96308296 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.508266214927E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.508266214927E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774496033E+03 DE (AU) -3.600E-09 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 6.9083810E-04 2 -4.1417420E-04 3 4.0176124E-04 + + GRADIENT NORM 0.000900 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2936E-01 0.1652 6.839 + NEWTON STEP ( 0.2741490636E-01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.5128159738E+02 + + PREDICTED ENERGY CHANGE -0.141E-07 + + MAX GRADIENT 0.000691 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000520 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000012 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2218.31 TCPU 1402.22 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 54 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.198372 - DENSITY 4.694 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54008955 3.54008955 4.96307139 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.508274583730E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.508274583730E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774495866E+03 DE (AU) 1.670E-08 + + UPDATED TRUST RADIUS 0.391E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 6.9144483E-04 2 -4.1290040E-04 3 4.0208139E-04 + + GRADIENT NORM 0.000900 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + -0.1317 0.1030E-01 0.5652 + NEWTON STEP ( 0.1000000500E+01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.4860658616E+00 + + PREDICTED ENERGY CHANGE -0.902E-06 + + MAX GRADIENT 0.000691 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000520 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000850 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2258.19 TCPU 1426.69 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 55 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.190261 - DENSITY 4.694 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54007941 3.54007941 4.96245263 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.508868722387E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.508868722387E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774489317E+03 DE (AU) 6.549E-07 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 6.0698326E-04 2 -4.6854799E-04 3 4.0746017E-04 + + GRADIENT NORM 0.000868 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + -0.1317 0.1030E-01 0.5652 + NEWTON STEP ( 0.1000000500E+01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.3925699572E+00 + + PREDICTED ENERGY CHANGE -0.861E-06 + + MAX GRADIENT 0.000607 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000501 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000802 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2306.42 TCPU 1459.28 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 56 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.180838 - DENSITY 4.695 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54006078 3.54006078 4.96175292 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.509429441798E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.509429441798E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774485995E+03 DE (AU) 3.321E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + -0.1317 0.1030E-01 0.5652 + NEWTON STEP ( 0.1000000031E+01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.1175267359E+01 + + PREDICTED ENERGY CHANGE -0.216E-06 + + MAX GRADIENT 0.000607 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000501 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000183 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2330.63 TCPU 1474.89 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 57 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.187352 - DENSITY 4.695 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54006725 3.54006725 4.96225460 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.508996281437E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.508996281437E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774488604E+03 DE (AU) 7.126E-08 + + UPDATED TRUST RADIUS 0.625E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.9830370E-04 2 -4.6400517E-04 3 4.0891562E-04 + + GRADIENT NORM 0.000861 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + -2.582 0.2608E-01 0.1473 + NEWTON STEP ( 0.1000000002E+01) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.3558123880E+01 + + PREDICTED ENERGY CHANGE -0.531E-07 + + MAX GRADIENT 0.000598 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000497 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000043 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2379.21 TCPU 1504.22 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 58 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.186316 - DENSITY 4.695 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54005730 3.54005730 4.96219980 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.509021781807E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.509021781807E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774488077E+03 DE (AU) 5.275E-08 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.9957362E-04 2 -4.5892261E-04 3 4.0872097E-04 + + GRADIENT NORM 0.000859 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.3621E-01 0.1241 0.7295 + NEWTON STEP ( 0.2349944637E-01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.5439846830E+02 + + PREDICTED ENERGY CHANGE -0.134E-07 + + MAX GRADIENT 0.000600 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000496 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000011 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2413.15 TCPU 1523.81 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 59 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.186113 - DENSITY 4.695 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54005607 3.54005607 4.96218703 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.509029398136E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.509029398136E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774488384E+03 DE (AU) -3.070E-08 + + UPDATED TRUST RADIUS 0.313E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 6.0095410E-04 2 -4.5307872E-04 3 4.1106818E-04 + + GRADIENT NORM 0.000858 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.7370E-02 0.2304 3.065 + NEWTON STEP ( 0.1141935416E+00) EXCEEDS TRUST RADIUS ( 0.3125000000E-04) + LEVEL SHIFT -0.2692543549E+02 + + PREDICTED ENERGY CHANGE -0.268E-07 + + MAX GRADIENT 0.000601 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000495 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000022 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000018 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2453.74 TCPU 1552.05 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 60 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.185720 - DENSITY 4.695 g/cm^3 + A B C ALPHA BETA GAMMA + 3.54005396 3.54005396 4.96216156 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.509044787155E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.509044787155E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774488407E+03 DE (AU) -2.336E-09 + + UPDATED TRUST RADIUS 0.781E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.9802000E-04 2 -4.5568574E-04 3 4.0998425E-04 + + GRADIENT NORM 0.000856 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2641E-01 0.1279 1.198 + NEWTON STEP ( 0.3227969038E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.8260636441E+00 + + PREDICTED ENERGY CHANGE -0.841E-06 + + MAX GRADIENT 0.000598 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000494 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000670 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2495.19 TCPU 1578.29 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 61 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.171741 - DENSITY 4.696 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53995455 3.53995455 4.96132476 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.509512810467E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.509512810467E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774439267E+03 DE (AU) 4.914E-06 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.9098168E-04 2 -3.8505811E-04 3 4.1991125E-04 + + GRADIENT NORM 0.000821 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2641E-01 0.1279 1.198 + NEWTON STEP ( 0.3064041380E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.7827188529E+00 + + PREDICTED ENERGY CHANGE -0.801E-06 + + MAX GRADIENT 0.000591 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000474 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000673 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2544.26 TCPU 1607.57 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 62 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.158421 - DENSITY 4.697 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53987721 3.53987721 4.96047857 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.509982900385E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.509982900385E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774436380E+03 DE (AU) 2.887E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2641E-01 0.1279 1.198 + NEWTON STEP ( 0.3064041380E-01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.3210104026E+01 + + PREDICTED ENERGY CHANGE -0.204E-06 + + MAX GRADIENT 0.000591 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000474 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000175 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2575.49 TCPU 1626.50 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 63 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.168675 - DENSITY 4.696 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53994107 3.53994107 4.96111785 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.509634921953E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.509634921953E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774437955E+03 DE (AU) 1.312E-07 + + UPDATED TRUST RADIUS 0.625E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2641E-01 0.1279 1.198 + NEWTON STEP ( 0.3064041380E-01) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.1291964472E+02 + + PREDICTED ENERGY CHANGE -0.512E-07 + + MAX GRADIENT 0.000591 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000474 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000045 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2609.38 TCPU 1647.49 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 64 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.171011 - DENSITY 4.696 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53995196 3.53995196 4.96127380 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.509543970274E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.509543970274E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774438955E+03 DE (AU) 3.117E-08 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.9321486E-04 2 -3.8246556E-04 3 4.2083800E-04 + + GRADIENT NORM 0.000822 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + -0.2106E-01 0.1205 0.4088 + NEWTON STEP ( 0.1000000000E+01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.5211409607E+02 + + PREDICTED ENERGY CHANGE -0.128E-07 + + MAX GRADIENT 0.000593 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000474 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000011 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2648.40 TCPU 1673.79 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 65 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.170835 - DENSITY 4.696 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53995144 3.53995144 4.96126118 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.509551856091E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.509551856091E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774439097E+03 DE (AU) -1.422E-08 + + UPDATED TRUST RADIUS 0.312E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.8838658E-04 2 -3.8403969E-04 3 4.1954213E-04 + + GRADIENT NORM 0.000818 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1072 0.1517 0.9314 + NEWTON STEP ( 0.6277036153E-02) EXCEEDS TRUST RADIUS ( 0.3125000000E-04) + LEVEL SHIFT -0.1761624557E+02 + + PREDICTED ENERGY CHANGE -0.255E-07 + + MAX GRADIENT 0.000588 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000472 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000022 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000018 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2692.72 TCPU 1700.56 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 66 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.170470 - DENSITY 4.696 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53995020 3.53995020 4.96123558 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.509567376179E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.509567376179E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774439045E+03 DE (AU) 5.283E-09 + + UPDATED TRUST RADIUS 0.781E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.8731529E-04 2 -3.8314167E-04 3 4.1982420E-04 + + GRADIENT NORM 0.000817 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2619E-01 0.1607 0.5763 + NEWTON STEP ( 0.3036659914E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.7685194934E+00 + + PREDICTED ENERGY CHANGE -0.801E-06 + + MAX GRADIENT 0.000587 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000472 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000703 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2734.25 TCPU 1726.61 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 67 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.159264 - DENSITY 4.697 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53992880 3.53992880 4.96040130 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.510058422869E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.510058422869E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774425190E+03 DE (AU) 1.386E-06 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.5178231E-04 2 -3.6982854E-04 3 4.1768158E-04 + + GRADIENT NORM 0.000785 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2619E-01 0.1607 0.5763 + NEWTON STEP ( 0.2929748721E-01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.7406490184E+00 + + PREDICTED ENERGY CHANGE -0.769E-06 + + MAX GRADIENT 0.000552 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000453 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000690 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2777.88 TCPU 1752.32 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 68 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.148076 - DENSITY 4.698 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53991359 3.53991359 4.95955105 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.510540550500E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.510540550500E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774421019E+03 DE (AU) 4.171E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2619E-01 0.1607 0.5763 + NEWTON STEP ( 0.2929748721E-01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.3041167791E+01 + + PREDICTED ENERGY CHANGE -0.195E-06 + + MAX GRADIENT 0.000552 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000453 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000175 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2807.73 TCPU 1770.29 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 69 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.156421 - DENSITY 4.697 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53992246 3.53992246 4.96019214 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.510180649827E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.510180649827E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774424584E+03 DE (AU) 6.051E-08 + + UPDATED TRUST RADIUS 0.625E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.5777145E-04 2 -3.3046504E-04 3 4.2678586E-04 + + GRADIENT NORM 0.000776 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1290E-01 0.1790 1.232 + NEWTON STEP ( 0.5927138122E-01) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.1222312461E+02 + + PREDICTED ENERGY CHANGE -0.485E-07 + + MAX GRADIENT 0.000558 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000448 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000045 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2840.55 TCPU 1788.90 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 70 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.155785 - DENSITY 4.697 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53992259 3.53992259 4.96014102 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.510212103157E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.510212103157E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774423885E+03 DE (AU) 6.993E-08 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.4389718E-04 2 -3.6847770E-04 3 4.1737955E-04 + + GRADIENT NORM 0.000778 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + -37.10 0.2382E-03 0.1595 + NEWTON STEP ( 0.1000000000E+01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.4102270893E+02 + + PREDICTED ENERGY CHANGE -0.118E-07 + + MAX GRADIENT 0.000544 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000449 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000014 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2883.71 TCPU 1815.27 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 71 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.155446 - DENSITY 4.697 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53991772 3.53991772 4.96012763 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.510215917483E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.510215917483E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774424194E+03 DE (AU) -3.091E-08 + + UPDATED TRUST RADIUS 0.313E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.4916123E-04 2 -3.5536789E-04 3 4.1996083E-04 + + GRADIENT NORM 0.000777 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2392E-03 0.1585 1.445 + NEWTON STEP ( 0.3242724051E+01) EXCEEDS TRUST RADIUS ( 0.3125000000E-04) + LEVEL SHIFT -0.2482263129E+02 + + PREDICTED ENERGY CHANGE -0.243E-07 + + MAX GRADIENT 0.000549 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000449 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000022 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000018 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2915.79 TCPU 1838.55 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 72 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.155101 - DENSITY 4.697 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53991714 3.53991714 4.96010172 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.510231372288E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.510231372288E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774423737E+03 DE (AU) 4.568E-08 + + UPDATED TRUST RADIUS 0.781E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.4451663E-04 2 -3.6402807E-04 3 4.1779740E-04 + + GRADIENT NORM 0.000777 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1876E-03 0.1537 6.266 + NEWTON STEP ( 0.4138086319E+01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.7760987487E+00 + + PREDICTED ENERGY CHANGE -0.776E-06 + + MAX GRADIENT 0.000545 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000449 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000688 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 2957.54 TCPU 1866.34 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 73 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.143049 - DENSITY 4.698 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53987517 3.53987517 4.95925753 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.510712404561E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.510712404561E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774536241E+03 DE (AU) -1.125E-05 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.2182537E-04 2 -3.3668045E-04 3 4.3106488E-04 + + GRADIENT NORM 0.000756 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1876E-03 0.1537 6.266 + NEWTON STEP ( 0.4017442351E+01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.7534664827E+00 + + PREDICTED ENERGY CHANGE -0.755E-06 + + MAX GRADIENT 0.000522 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000436 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000673 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3005.97 TCPU 1896.72 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 74 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.131124 - DENSITY 4.699 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53984412 3.53984412 4.95839289 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511182613934E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511182613934E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774532716E+03 DE (AU) 3.525E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1876E-03 0.1537 6.266 + NEWTON STEP ( 0.4017442351E+01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.3014428717E+01 + + PREDICTED ENERGY CHANGE -0.189E-06 + + MAX GRADIENT 0.000522 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000436 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000169 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3029.07 TCPU 1910.04 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 75 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.140137 - DENSITY 4.698 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53986941 3.53986941 4.95904133 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.510830293341E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.510830293341E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774523859E+03 DE (AU) 1.238E-06 + + UPDATED TRUST RADIUS 0.625E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1876E-03 0.1537 6.266 + NEWTON STEP ( 0.4017442351E+01) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.1205827766E+02 + + PREDICTED ENERGY CHANGE -0.472E-07 + + MAX GRADIENT 0.000522 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000436 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000043 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3044.18 TCPU 1920.22 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 76 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.142346 - DENSITY 4.698 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53987432 3.53987432 4.95920384 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.510742198345E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.510742198345E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 8) -3.3230774535907E+03 DE (AU) 3.342E-08 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.1973869E-04 2 -3.3603212E-04 3 4.3062431E-04 + + GRADIENT NORM 0.000754 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.2483E-01 0.4645E-01 0.5258 + NEWTON STEP ( 0.2707033320E-01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.4074126312E+02 + + PREDICTED ENERGY CHANGE -0.118E-07 + + MAX GRADIENT 0.000520 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000435 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000011 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3094.99 TCPU 1950.50 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 77 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.142177 - DENSITY 4.698 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53987426 3.53987426 4.95919050 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.510749719734E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.510749719734E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774535936E+03 DE (AU) -2.928E-09 + + UPDATED TRUST RADIUS 0.391E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.2125077E-04 2 -3.3055704E-04 3 4.3198739E-04 + + GRADIENT NORM 0.000753 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.9935E-03 0.1968 3.869 + NEWTON STEP ( 0.7499317800E+00) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.7440703018E+00 + + PREDICTED ENERGY CHANGE -0.749E-06 + + MAX GRADIENT 0.000521 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000435 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000702 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3129.37 TCPU 1972.37 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 78 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.133193 - DENSITY 4.699 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53991872 3.53991872 4.95834901 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511239999493E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511239999493E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774536359E+03 DE (AU) -4.226E-08 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 4.7060020E-04 2 -3.6249650E-04 3 4.2307350E-04 + + GRADIENT NORM 0.000729 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.9935E-03 0.1968 3.869 + NEWTON STEP ( 0.7223138121E+00) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.7166316694E+00 + + PREDICTED ENERGY CHANGE -0.721E-06 + + MAX GRADIENT 0.000471 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000421 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000681 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3176.50 TCPU 2002.41 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 79 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.124014 - DENSITY 4.699 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53996570 3.53996570 4.95748492 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511716169667E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.511716169667E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774531406E+03 DE (AU) 4.952E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.9935E-03 0.1968 3.869 + NEWTON STEP ( 0.7223138121E+00) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.2869507204E+01 + + PREDICTED ENERGY CHANGE -0.181E-06 + + MAX GRADIENT 0.000471 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000421 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000169 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3206.26 TCPU 2021.53 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 80 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.130658 - DENSITY 4.699 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53992420 3.53992420 4.95813135 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511358042946E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511358042946E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774535137E+03 DE (AU) 1.222E-07 + + UPDATED TRUST RADIUS 0.625E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.9935E-03 0.1968 3.869 + NEWTON STEP ( 0.7223138121E+00) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.1148100934E+02 + + PREDICTED ENERGY CHANGE -0.454E-07 + + MAX GRADIENT 0.000471 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000421 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000041 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3245.86 TCPU 2045.11 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 81 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.132491 - DENSITY 4.699 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53991844 3.53991844 4.95829373 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511268816306E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511268816306E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774531661E+03 DE (AU) 4.698E-07 + + UPDATED TRUST RADIUS 0.156E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.9935E-03 0.1968 3.869 + NEWTON STEP ( 0.7223138121E+00) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.4592701791E+02 + + PREDICTED ENERGY CHANGE -0.114E-07 + + MAX GRADIENT 0.000471 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000421 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000010 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3263.67 TCPU 2055.48 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 82 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.133009 - DENSITY 4.699 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53991844 3.53991844 4.95833508 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511247095116E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511247095116E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774536370E+03 DE (AU) -1.156E-09 + + UPDATED TRUST RADIUS 0.391E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 4.7133403E-04 2 -3.6102994E-04 3 4.2268011E-04 + + GRADIENT NORM 0.000729 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.5873E-02 0.7544E-01 0.6167 + NEWTON STEP ( 0.1162269281E+00) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.6764620925E+00 + + PREDICTED ENERGY CHANGE -0.718E-06 + + MAX GRADIENT 0.000471 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000421 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000696 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3307.74 TCPU 2079.27 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 83 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.122733 - DENSITY 4.700 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53992828 3.53992828 4.95748749 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511733194734E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511733194734E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774540373E+03 DE (AU) -4.003E-07 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 4.3340962E-04 2 -3.6501425E-04 3 4.1716806E-04 + + GRADIENT NORM 0.000704 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.5873E-02 0.7544E-01 0.6167 + NEWTON STEP ( 0.1115055586E+00) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.6487517539E+00 + + PREDICTED ENERGY CHANGE -0.690E-06 + + MAX GRADIENT 0.000433 THRESHOLD 0.000450 CONVERGED YES + RMS GRADIENT 0.000406 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000681 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3355.63 TCPU 2106.43 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 84 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.112208 - DENSITY 4.700 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53993689 3.53993689 4.95662345 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.512208837372E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.512208837372E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774535779E+03 DE (AU) 4.594E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.5873E-02 0.7544E-01 0.6167 + NEWTON STEP ( 0.1115055586E+00) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.2612624760E+01 + + PREDICTED ENERGY CHANGE -0.175E-06 + + MAX GRADIENT 0.000433 THRESHOLD 0.000450 CONVERGED YES + RMS GRADIENT 0.000406 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000161 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3379.28 TCPU 2119.84 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 85 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.119769 - DENSITY 4.700 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53992407 3.53992407 4.95726272 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511845498757E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511845498757E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774534475E+03 DE (AU) 5.898E-07 + + UPDATED TRUST RADIUS 0.625E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.5873E-02 0.7544E-01 0.6167 + NEWTON STEP ( 0.1115055586E+00) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.1046811679E+02 + + PREDICTED ENERGY CHANGE -0.439E-07 + + MAX GRADIENT 0.000433 THRESHOLD 0.000450 CONVERGED YES + RMS GRADIENT 0.000406 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000039 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3396.02 TCPU 2129.42 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 86 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.121959 - DENSITY 4.700 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53992664 3.53992664 4.95743030 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.511760442645E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.511760442645E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 8) -3.3230774540156E+03 DE (AU) 2.177E-08 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 4.3293251E-04 2 -3.6226969E-04 3 4.1685964E-04 + + GRADIENT NORM 0.000702 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1186E-01 0.7825E-01 0.2337 + NEWTON STEP ( 0.5100024835E-01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.3856031814E+02 + + PREDICTED ENERGY CHANGE -0.110E-07 + + MAX GRADIENT 0.000433 THRESHOLD 0.000450 CONVERGED YES + RMS GRADIENT 0.000405 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000010 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3444.90 TCPU 2158.80 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 87 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.121763 - DENSITY 4.700 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53992620 3.53992620 4.95741591 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.511767181754E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511767181754E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774540323E+03 DE (AU) -1.669E-08 + + UPDATED TRUST RADIUS 0.313E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 4.3648024E-04 2 -3.5070151E-04 3 4.1958680E-04 + + GRADIENT NORM 0.000700 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1184E-02 0.1780 4.650 + NEWTON STEP ( 0.5818970066E+00) EXCEEDS TRUST RADIUS ( 0.3125000000E-04) + LEVEL SHIFT -0.2204739571E+02 + + PREDICTED ENERGY CHANGE -0.218E-07 + + MAX GRADIENT 0.000436 THRESHOLD 0.000450 CONVERGED YES + RMS GRADIENT 0.000404 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000020 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000018 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3477.33 TCPU 2178.82 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 88 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.121400 - DENSITY 4.700 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53992602 3.53992602 4.95738747 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.511781022311E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511781022311E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774539988E+03 DE (AU) 3.349E-08 + + UPDATED TRUST RADIUS 0.781E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 4.3235173E-04 2 -3.6071075E-04 3 4.1672445E-04 + + GRADIENT NORM 0.000700 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + -9.259 0.1067E-03 0.1728 + NEWTON STEP ( 0.1000000500E+01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.9316190241E+01 + + PREDICTED ENERGY CHANGE -0.471E-05 + + MAX GRADIENT 0.000432 THRESHOLD 0.000450 CONVERGED YES + RMS GRADIENT 0.000404 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000925 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3520.27 TCPU 2202.78 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 89 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.098934 - DENSITY 4.701 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53942269 3.53942269 4.95700415 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511563613483E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511563613483E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774572645E+03 DE (AU) -3.266E-06 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 6.5388684E-04 2 2.7759521E-05 3 4.7459879E-04 + + GRADIENT NORM 0.000808 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + -9.259 0.1067E-03 0.1728 + NEWTON STEP ( 0.1000000500E+01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.9645092398E+01 + + PREDICTED ENERGY CHANGE -0.504E-05 + + MAX GRADIENT 0.000654 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000467 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000859 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3565.10 TCPU 2232.34 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 90 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.119798 - DENSITY 4.700 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53992556 3.53992556 4.95726088 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511852002470E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511852002470E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774566323E+03 DE (AU) 6.322E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + -9.259 0.1067E-03 0.1728 + NEWTON STEP ( 0.1000000031E+01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.1080249186E+02 + + PREDICTED ENERGY CHANGE -0.409E-06 + + MAX GRADIENT 0.000654 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000467 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000188 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3594.85 TCPU 2251.02 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 91 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.103495 - DENSITY 4.701 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53954368 3.53954368 4.95702934 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511656665776E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511656665776E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774570927E+03 DE (AU) 1.719E-07 + + UPDATED TRUST RADIUS 0.625E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + -9.259 0.1067E-03 0.1728 + NEWTON STEP ( 0.1000000002E+01) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.1543208977E+02 + + PREDICTED ENERGY CHANGE -0.575E-07 + + MAX GRADIENT 0.000654 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000467 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000045 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3642.39 TCPU 2278.03 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 92 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.099625 - DENSITY 4.701 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53944739 3.53944739 4.95699013 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.511595033006E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511595033006E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 4) -3.3230774571069E+03 DE (AU) 1.576E-07 + + UPDATED TRUST RADIUS 0.156E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + -9.259 0.1067E-03 0.1728 + NEWTON STEP ( 0.1000000000E+01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.3395048157E+02 + + PREDICTED ENERGY CHANGE -0.129E-07 + + MAX GRADIENT 0.000654 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000467 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000012 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3677.70 TCPU 2299.96 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 93 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.099001 - DENSITY 4.701 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53942716 3.53942716 4.95699700 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.511572303656E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.511572303656E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774572088E+03 DE (AU) 5.569E-08 + + UPDATED TRUST RADIUS 0.391E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 6.5168433E-04 2 2.4091066E-05 3 4.7691845E-04 + + GRADIENT NORM 0.000808 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1738E-04 0.1369 1.471 + NEWTON STEP ( 0.4620725276E+02) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.8031822629E+00 + + PREDICTED ENERGY CHANGE -0.805E-06 + + MAX GRADIENT 0.000652 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000466 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000780 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3718.28 TCPU 2324.81 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 94 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.098480 - DENSITY 4.701 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53963821 3.53963821 4.95636427 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 -5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 -5.000000000000E-01 2.512117091218E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.512117091218E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774560940E+03 DE (AU) 1.115E-06 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.2595463E-04 2 -1.4180049E-04 3 4.4894466E-04 + + GRADIENT NORM 0.000706 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1738E-04 0.1369 1.471 + NEWTON STEP ( 0.4020992741E+02) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.6989334856E+00 + + PREDICTED ENERGY CHANGE -0.702E-06 + + MAX GRADIENT 0.000526 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000408 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000781 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3766.52 TCPU 2355.44 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 95 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.095141 - DENSITY 4.702 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53978979 3.53978979 4.95567334 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.512662936530E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.512662936530E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 3) -3.3230774552053E+03 DE (AU) 8.887E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1738E-04 0.1369 1.471 + NEWTON STEP ( 0.4020992741E+02) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.2795786090E+01 + + PREDICTED ENERGY CHANGE -0.176E-06 + + MAX GRADIENT 0.000526 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000408 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000191 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3783.83 TCPU 2365.00 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 96 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.097442 - DENSITY 4.701 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53967330 3.53967330 4.95618320 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.512250735208E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.512250735208E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774559361E+03 DE (AU) 1.579E-07 + + UPDATED TRUST RADIUS 0.625E-04 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1738E-04 0.1369 1.471 + NEWTON STEP ( 0.4020992741E+02) EXCEEDS TRUST RADIUS ( 0.6250000000E-04) + LEVEL SHIFT -0.1118319651E+02 + + PREDICTED ENERGY CHANGE -0.441E-07 + + MAX GRADIENT 0.000526 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000408 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000047 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000036 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3822.86 TCPU 2391.27 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 97 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.098190 - DENSITY 4.701 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53964663 3.53964663 4.95631758 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE -5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.512149933491E-01 + 4 F 16 S -5.000000000000E-01 2.220446049250E-16 -2.512149933491E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 6) -3.3230774560623E+03 DE (AU) 3.164E-08 + + UPDATED TRUST RADIUS 0.156E-04 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.2096582E-04 2 -1.4814971E-04 3 4.4749016E-04 + + GRADIENT NORM 0.000703 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.1902E-03 0.1963 0.3314 + NEWTON STEP ( 0.3372812700E+01) EXCEEDS TRUST RADIUS ( 0.1562500000E-04) + LEVEL SHIFT -0.4105180826E+02 + + PREDICTED ENERGY CHANGE -0.110E-07 + + MAX GRADIENT 0.000521 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000406 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000012 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000009 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3865.20 TCPU 2416.83 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 98 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.098109 - DENSITY 4.701 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53964860 3.53964860 4.95630558 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.512158019199E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.512158019199E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 5) -3.3230774560488E+03 DE (AU) 1.353E-08 + + UPDATED TRUST RADIUS 0.391E-05 + INFORMATION **** OPTGEN **** TOO SMALL TRUST RADIUS - INDICES UPDATED IN NEXT POINT + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 5.1940004E-04 2 -1.4937839E-04 3 4.4736749E-04 + + GRADIENT NORM 0.000702 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.3327E-03 0.1377 0.3412 + NEWTON STEP ( 0.1779873034E+01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.5917648844E+00 + + PREDICTED ENERGY CHANGE -0.677E-06 + + MAX GRADIENT 0.000519 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000405 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000677 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3906.59 TCPU 2440.69 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 99 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.090119 - DENSITY 4.702 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53972934 3.53972934 4.95544184 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.512630858240E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.512630858240E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + REFERENCE GEOMETRY WILL BE CHANGED + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774592567E+03 DE (AU) -3.208E-06 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 4.5761950E-04 2 -1.6412010E-04 3 4.1651195E-04 + + GRADIENT NORM 0.000640 GRADIENT THRESHOLD 0.500000 + + HESSIAN UPDATE SKIPPED + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.3327E-03 0.1377 0.3412 + NEWTON STEP ( 0.1669766776E+01) EXCEEDS TRUST RADIUS ( 0.1000000000E-02) + LEVEL SHIFT -0.5551366909E+00 + + PREDICTED ENERGY CHANGE -0.621E-06 + + MAX GRADIENT 0.000458 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000370 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000661 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000577 THRESHOLD 0.001200 CONVERGED YES + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 3954.03 TCPU 2468.80 + ******************************************************************************* + COORDINATE AND CELL OPTIMIZATION - POINT 100 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.081190 - DENSITY 4.703 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53979315 3.53979315 4.95455052 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.513087620101E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.513087620101E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 7) -3.3230774586632E+03 DE (AU) 5.935E-07 + + UPDATED TRUST RADIUS 0.250E-03 + ENERGY CHANGE > 0: STEP REJECTED. RETRYING WITH A NEW STEP + + EIGENVALUES OF THE ESTIMATED HESSIAN + 0.3327E-03 0.1377 0.3412 + NEWTON STEP ( 0.1669766776E+01) EXCEEDS TRUST RADIUS ( 0.2500000000E-03) + LEVEL SHIFT -0.2221544753E+01 + + PREDICTED ENERGY CHANGE -0.159E-06 + + MAX GRADIENT 0.000458 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.000370 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.000174 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.000144 THRESHOLD 0.001200 CONVERGED YES + CONVERGENCE TESTS UNSATISFIED AFTER 100 ENERGY AND GRADIENT CALCULATIONS + + ****************************************************************** + * OPT END - FAILED * E(AU): -3.323077458663E+03 POINTS 100 * + ****************************************************************** + + + NEIGHBORS OF THE NON-EQUIVALENT ATOMS + + N = NUMBER OF NEIGHBORS AT DISTANCE R + ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) + 1 FE 4 2.1640 4.0893 3 S 0 0 0 3 S 0-1 0 4 S -1 0 0 + 4 S 0 0 0 + 1 FE 4 2.5030 4.7299 2 FE 0 0 0 2 FE -1 0 0 2 FE 0-1 0 + 2 FE -1-1 0 + 1 FE 4 3.5397 6.6891 1 FE -1 0 0 1 FE 1 0 0 1 FE 0-1 0 + 1 FE 0 1 0 + 1 FE 4 4.1108 7.7683 3 S 0 0-1 3 S 0-1-1 4 S -1 0 1 + 4 S 0 0 1 + 1 FE 8 4.1488 7.8401 3 S 1 0 0 3 S -1 0 0 3 S -1-1 0 + 3 S 1-1 0 4 S -1-1 0 4 S -1 1 0 + 4 S 0 1 0 4 S 0-1 0 + 1 FE 2 4.9554 9.3644 1 FE 0 0-1 1 FE 0 0 1 + + 2 FE 4 2.1640 4.0893 3 S 1 0 0 3 S 0 0 0 4 S 0 0 0 + 4 S 0 1 0 + 2 FE 4 2.5030 4.7299 1 FE 0 0 0 1 FE 1 0 0 1 FE 0 1 0 + 1 FE 1 1 0 + 2 FE 4 3.5397 6.6891 2 FE -1 0 0 2 FE 1 0 0 2 FE 0-1 0 + 2 FE 0 1 0 + 2 FE 4 4.1108 7.7683 3 S 1 0-1 3 S 0 0-1 4 S 0 0 1 + 4 S 0 1 1 + 2 FE 8 4.1488 7.8401 3 S 1 1 0 3 S 1-1 0 3 S 0-1 0 + 3 S 0 1 0 4 S -1 0 0 4 S 1 0 0 + 4 S 1 1 0 4 S -1 1 0 + 2 FE 2 4.9554 9.3644 2 FE 0 0-1 2 FE 0 0 1 + + 3 S 4 2.1640 4.0893 1 FE 0 0 0 1 FE 0 1 0 2 FE -1 0 0 + 2 FE 0 0 0 + 3 S 4 3.5131 6.6388 4 S 0 0 1 4 S -1 0 1 4 S 0 1 1 + 4 S -1 1 1 + 3 S 4 3.5307 6.6721 4 S 0 0 0 4 S -1 0 0 4 S 0 1 0 + 4 S -1 1 0 + 3 S 4 3.5397 6.6891 3 S -1 0 0 3 S 1 0 0 3 S 0-1 0 + 3 S 0 1 0 + 3 S 4 4.1108 7.7683 1 FE 0 0 1 1 FE 0 1 1 2 FE -1 0 1 + 2 FE 0 0 1 + 3 S 8 4.1488 7.8401 1 FE -1 0 0 1 FE 1 0 0 1 FE 1 1 0 + 1 FE -1 1 0 2 FE -1-1 0 2 FE -1 1 0 + 2 FE 0 1 0 2 FE 0-1 0 + + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT AFTER FIRST TELAPSE 3983.06 TCPU 2485.30 + MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM + ALPHA+BETA ELECTRONS + MULLIKEN POPULATION ANALYSIS - NO. OF ELECTRONS 83.999855 + + ATOM Z CHARGE A.O. POPULATION + + 1 FE 26 26.631 2.002 1.966 1.155 0.046 0.789 1.040 1.993 1.993 + 1.993 1.560 1.560 1.544 0.325 0.325 0.352 0.373 + 0.373 0.296 0.714 0.587 0.587 0.636 0.558 0.491 + 0.423 0.423 0.451 0.398 0.389 0.307 0.307 0.305 + 0.370 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 2 FE 26 26.631 2.002 1.966 1.155 0.046 0.789 1.040 1.993 1.993 + 1.993 1.560 1.560 1.544 0.325 0.325 0.352 0.373 + 0.373 0.296 0.714 0.587 0.587 0.636 0.558 0.491 + 0.423 0.423 0.451 0.398 0.389 0.307 0.307 0.305 + 0.370 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 3 S 16 15.369 2.010 0.470 1.498 2.040 -0.630 1.426 1.426 1.429 + 0.605 0.605 0.605 1.159 1.159 1.208 0.063 0.063 + 0.099 0.030 0.025 0.025 0.025 0.032 + 4 S 16 15.369 2.010 0.470 1.498 2.040 -0.630 1.426 1.426 1.429 + 0.605 0.605 0.605 1.159 1.159 1.208 0.063 0.063 + 0.099 0.030 0.025 0.025 0.025 0.032 + + ATOM Z CHARGE SHELL POPULATION + + 1 FE 26 26.631 2.002 1.966 1.155 0.046 0.789 1.040 5.979 4.664 + 1.001 1.042 3.082 2.187 1.678 0.001 + 2 FE 26 26.631 2.002 1.966 1.155 0.046 0.789 1.040 5.979 4.664 + 1.001 1.042 3.082 2.187 1.678 0.001 + 3 S 16 15.369 2.010 0.470 1.498 2.040 -0.630 4.281 1.814 3.525 + 0.224 0.137 + 4 S 16 15.369 2.010 0.470 1.498 2.040 -0.630 4.281 1.814 3.525 + 0.224 0.137 + + OVERLAP POPULATION CONDENSED TO ATOMS FOR FIRST 6 NEIGHBORS + + ATOM A 1 FE ATOM B CELL R(AB)/AU R(AB)/ANG OVPOP(AB) + 3 S ( 0 0 0) 4.089 2.164 -0.060 + 2 FE ( 0 0 0) 4.730 2.503 0.141 + 1 FE ( -1 0 0) 6.689 3.540 0.018 + 3 S ( 0 0 -1) 7.768 4.111 0.003 + 3 S ( 1 0 0) 7.840 4.149 -0.005 + 1 FE ( 0 0 -1) 9.364 4.955 -0.000 + + ATOM A 2 FE ATOM B CELL R(AB)/AU R(AB)/ANG OVPOP(AB) + 3 S ( 1 0 0) 4.089 2.164 -0.060 + 1 FE ( 0 0 0) 4.730 2.503 0.141 + 2 FE ( -1 0 0) 6.689 3.540 0.018 + 3 S ( 1 0 -1) 7.768 4.111 0.003 + 3 S ( 1 1 0) 7.840 4.149 -0.005 + 2 FE ( 0 0 -1) 9.364 4.955 -0.000 + + ATOM A 3 S ATOM B CELL R(AB)/AU R(AB)/ANG OVPOP(AB) + 1 FE ( 0 0 0) 4.089 2.164 -0.060 + 4 S ( 0 0 1) 6.639 3.513 0.049 + 4 S ( 0 0 0) 6.672 3.531 -0.004 + 3 S ( -1 0 0) 6.689 3.540 0.031 + 1 FE ( 0 0 1) 7.768 4.111 0.003 + 1 FE ( -1 0 0) 7.840 4.149 -0.005 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT AFTER FIRST TELAPSE 3983.10 TCPU 2485.34 + MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM + ALPHA-BETA ELECTRONS + MULLIKEN POPULATION ANALYSIS - NO. OF ELECTRONS -0.000000 + + ATOM Z CHARGE A.O. POPULATION + + 1 FE 26 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 + -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 + 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 + -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 + -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 + 2 FE 26 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 + -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 + 3 S 16 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 + 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 + -0.000 0.000 0.000 -0.000 0.000 -0.000 + 4 S 16 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 + -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 + -0.000 0.000 -0.000 0.000 0.000 -0.000 + + ATOM Z CHARGE SHELL POPULATION + + 1 FE 26 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 + 0.000 0.000 -0.000 -0.000 -0.000 0.000 + 2 FE 26 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 + -0.000 0.000 0.000 0.000 0.000 0.000 + 3 S 16 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 + -0.000 0.000 + 4 S 16 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 + -0.000 0.000 + + OVERLAP POPULATION CONDENSED TO ATOMS FOR FIRST 6 NEIGHBORS + + ATOM A 1 FE ATOM B CELL R(AB)/AU R(AB)/ANG OVPOP(AB) + 3 S ( 0 0 0) 4.089 2.164 -0.000 + 2 FE ( 0 0 0) 4.730 2.503 0.000 + 1 FE ( -1 0 0) 6.689 3.540 0.000 + 3 S ( 0 0 -1) 7.768 4.111 -0.000 + 3 S ( 1 0 0) 7.840 4.149 -0.000 + 1 FE ( 0 0 -1) 9.364 4.955 0.000 + + ATOM A 2 FE ATOM B CELL R(AB)/AU R(AB)/ANG OVPOP(AB) + 3 S ( 1 0 0) 4.089 2.164 -0.000 + 1 FE ( 0 0 0) 4.730 2.503 0.000 + 2 FE ( -1 0 0) 6.689 3.540 0.000 + 3 S ( 1 0 -1) 7.768 4.111 -0.000 + 3 S ( 1 1 0) 7.840 4.149 -0.000 + 2 FE ( 0 0 -1) 9.364 4.955 0.000 + + ATOM A 3 S ATOM B CELL R(AB)/AU R(AB)/ANG OVPOP(AB) + 1 FE ( 0 0 0) 4.089 2.164 -0.000 + 4 S ( 0 0 1) 6.639 3.513 -0.000 + 4 S ( 0 0 0) 6.672 3.531 0.000 + 3 S ( -1 0 0) 6.689 3.540 0.000 + 1 FE ( 0 0 1) 7.768 4.111 -0.000 + 1 FE ( -1 0 0) 7.840 4.149 -0.000 + EIGENVECTORS IN FORTRAN UNIT 10 + + FINAL OPTIMIZED GEOMETRY - DIMENSIONALITY OF THE SYSTEM 3 + (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 1/1 VOLUME= 62.090119 - DENSITY 4.702 g/cm^3 + A B C ALPHA BETA GAMMA + 3.53972934 3.53972934 4.95544184 90.000000 90.000000 90.000000 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 4 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 T 26 FE 5.000000000000E-01 5.000000000000E-01 0.000000000000E+00 + 3 T 16 S -3.126379896951E-17 5.000000000000E-01 2.512630858240E-01 + 4 F 16 S 5.000000000000E-01 2.220446049250E-16 -2.512630858240E-01 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + INFORMATION **** fort.34 **** GEOMETRY OUTPUT FILE + + DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) + X Y Z + 0.353972934454E+01 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.353972934454E+01 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.495544183855E+01 + + + CARTESIAN COORDINATES - PRIMITIVE CELL + ******************************************************************************* + * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) + ******************************************************************************* + 1 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 2 26 FE 1.769864672269E+00 1.769864672269E+00 0.000000000000E+00 + 3 16 S -1.106653866341E-16 1.769864672269E+00 1.245119607976E+00 + 4 16 S 1.769864672269E+00 7.859778038495E-16 -1.245119607976E+00 + + **** 8 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS + **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME + V INV ROTATION MATRICES TRANSLATORS + 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 + 2 2 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 + 3 3 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 + 4 4 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 + 5 5 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 + 6 6 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 + 7 8 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 + 8 7 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 + ERROR **** f90main **** GEOMETRY OPTIMIZATION FAILED +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 +Fri 6 Apr 11:34:17 BST 2018 +Disk usage:total 38892 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cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe31 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe16 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe17 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe18 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe19 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe20 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe21 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe22 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe23 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe24 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe25 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:34 fort.3.pe26 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe27 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe28 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe29 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:34 fort.3.pe30 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:34 fort.3.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe31 +-rw------- 1 cjs14 hpc-users 11968 Apr 6 11:33 fort.61.pe16 +-rw------- 1 cjs14 hpc-users 8224 Apr 6 11:33 fort.61.pe17 +-rw------- 1 cjs14 hpc-users 11104 Apr 6 11:33 fort.61.pe18 +-rw------- 1 cjs14 hpc-users 9312 Apr 6 11:33 fort.61.pe19 +-rw------- 1 cjs14 hpc-users 7968 Apr 6 11:33 fort.61.pe20 +-rw------- 1 cjs14 hpc-users 11408 Apr 6 11:33 fort.61.pe21 +-rw------- 1 cjs14 hpc-users 11232 Apr 6 11:33 fort.61.pe22 +-rw------- 1 cjs14 hpc-users 5520 Apr 6 11:32 fort.61.pe23 +-rw------- 1 cjs14 hpc-users 10608 Apr 6 11:33 fort.61.pe24 +-rw------- 1 cjs14 hpc-users 13456 Apr 6 11:33 fort.61.pe25 +-rw------- 1 cjs14 hpc-users 11200 Apr 6 11:33 fort.61.pe26 +-rw------- 1 cjs14 hpc-users 11024 Apr 6 11:33 fort.61.pe27 +-rw------- 1 cjs14 hpc-users 9216 Apr 6 11:32 fort.61.pe28 +-rw------- 1 cjs14 hpc-users 10608 Apr 6 11:32 fort.61.pe29 +-rw------- 1 cjs14 hpc-users 11968 Apr 6 11:33 fort.61.pe30 +-rw------- 1 cjs14 hpc-users 14848 Apr 6 11:33 fort.61.pe31 +-rw------- 1 cjs14 hpc-users 7216 Apr 6 11:32 fort.62.pe16 +-rw------- 1 cjs14 hpc-users 1504 Apr 6 11:32 fort.62.pe17 +-rw------- 1 cjs14 hpc-users 3904 Apr 6 11:32 fort.62.pe18 +-rw------- 1 cjs14 hpc-users 5856 Apr 6 11:32 fort.62.pe19 +-rw------- 1 cjs14 hpc-users 5824 Apr 6 11:32 fort.62.pe20 +-rw------- 1 cjs14 hpc-users 5072 Apr 6 11:32 fort.62.pe21 +-rw------- 1 cjs14 hpc-users 4016 Apr 6 11:32 fort.62.pe22 +-rw------- 1 cjs14 hpc-users 4016 Apr 6 11:32 fort.62.pe23 +-rw------- 1 cjs14 hpc-users 6704 Apr 6 11:32 fort.62.pe24 +-rw------- 1 cjs14 hpc-users 7600 Apr 6 11:32 fort.62.pe25 +-rw------- 1 cjs14 hpc-users 5376 Apr 6 11:32 fort.62.pe26 +-rw------- 1 cjs14 hpc-users 5952 Apr 6 11:32 fort.62.pe27 +-rw------- 1 cjs14 hpc-users 5200 Apr 6 11:32 fort.62.pe28 +-rw------- 1 cjs14 hpc-users 6592 Apr 6 11:32 fort.62.pe29 +-rw------- 1 cjs14 hpc-users 5264 Apr 6 11:32 fort.62.pe30 +-rw------- 1 cjs14 hpc-users 7248 Apr 6 11:32 fort.62.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe31 +-rw------- 1 cjs14 hpc-users 108 Apr 6 11:34 fort.87 +-rw------- 1 cjs14 hpc-users 838784 Apr 6 11:34 fort.8.pe16 +-rw------- 1 cjs14 hpc-users 1009192 Apr 6 11:34 fort.8.pe17 +-rw------- 1 cjs14 hpc-users 885928 Apr 6 11:34 fort.8.pe18 +-rw------- 1 cjs14 hpc-users 1275048 Apr 6 11:34 fort.8.pe19 +-rw------- 1 cjs14 hpc-users 1220520 Apr 6 11:34 fort.8.pe20 +-rw------- 1 cjs14 hpc-users 939168 Apr 6 11:34 fort.8.pe21 +-rw------- 1 cjs14 hpc-users 923120 Apr 6 11:34 fort.8.pe22 +-rw------- 1 cjs14 hpc-users 1409848 Apr 6 11:34 fort.8.pe23 +-rw------- 1 cjs14 hpc-users 802552 Apr 6 11:34 fort.8.pe24 +-rw------- 1 cjs14 hpc-users 756920 Apr 6 11:34 fort.8.pe25 +-rw------- 1 cjs14 hpc-users 342272 Apr 6 11:34 fort.8.pe26 +-rw------- 1 cjs14 hpc-users 618240 Apr 6 11:34 fort.8.pe27 +-rw------- 1 cjs14 hpc-users 778352 Apr 6 11:34 fort.8.pe28 +-rw------- 1 cjs14 hpc-users 922000 Apr 6 11:34 fort.8.pe29 +-rw------- 1 cjs14 hpc-users 280896 Apr 6 11:34 fort.8.pe30 +-rw------- 1 cjs14 hpc-users 593800 Apr 6 11:34 fort.8.pe31 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe16 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe17 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe18 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe19 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe20 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe21 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe22 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe23 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe24 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe25 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe26 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe27 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe28 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe29 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe30 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 11:34 fort.98 +-rw------- 1 cjs14 hpc-users 2504 Apr 6 10:27 INPUT +-rw------- 1 cjs14 hpc-users 4222 Apr 6 11:34 PPAN.DAT +38 /var/tmp/pbs.1583923.cx1/mackinawite_opt_20273/ +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda8 1927459968 3578108 1923881860 1% /tmp +/dev/sda8 1927459968 3578108 1923881860 1% /tmp +Fri 6 Apr 11:34:17 BST 2018 +cx1-140-6-4.cx1.hpc.ic.ac.uk +total 38892 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe26 +-rw------- 1 cjs14 hpc-users 400 Apr 6 11:34 diis_err1.pe27 +-rw------- 1 cjs14 hpc-users 2000 Apr 6 11:34 diis_err1.pe28 +-rw------- 1 cjs14 hpc-users 29200 Apr 6 11:34 diis_err1.pe29 +-rw------- 1 cjs14 hpc-users 31400 Apr 6 11:34 diis_err1.pe30 +-rw------- 1 cjs14 hpc-users 38480 Apr 6 11:34 diis_err1.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe26 +-rw------- 1 cjs14 hpc-users 480 Apr 6 11:34 diis_err2.pe27 +-rw------- 1 cjs14 hpc-users 2400 Apr 6 11:34 diis_err2.pe28 +-rw------- 1 cjs14 hpc-users 35040 Apr 6 11:34 diis_err2.pe29 +-rw------- 1 cjs14 hpc-users 37680 Apr 6 11:34 diis_err2.pe30 +-rw------- 1 cjs14 hpc-users 46176 Apr 6 11:34 diis_err2.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Fg +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe31 +-rw------- 1 cjs14 hpc-users 838784 Apr 6 11:34 fort.10.pe16 +-rw------- 1 cjs14 hpc-users 1009192 Apr 6 11:34 fort.10.pe17 +-rw------- 1 cjs14 hpc-users 885928 Apr 6 11:34 fort.10.pe18 +-rw------- 1 cjs14 hpc-users 1275048 Apr 6 11:34 fort.10.pe19 +-rw------- 1 cjs14 hpc-users 1220520 Apr 6 11:34 fort.10.pe20 +-rw------- 1 cjs14 hpc-users 939168 Apr 6 11:34 fort.10.pe21 +-rw------- 1 cjs14 hpc-users 923120 Apr 6 11:34 fort.10.pe22 +-rw------- 1 cjs14 hpc-users 1409848 Apr 6 11:34 fort.10.pe23 +-rw------- 1 cjs14 hpc-users 802552 Apr 6 11:34 fort.10.pe24 +-rw------- 1 cjs14 hpc-users 756920 Apr 6 11:34 fort.10.pe25 +-rw------- 1 cjs14 hpc-users 342272 Apr 6 11:34 fort.10.pe26 +-rw------- 1 cjs14 hpc-users 618240 Apr 6 11:34 fort.10.pe27 +-rw------- 1 cjs14 hpc-users 778352 Apr 6 11:34 fort.10.pe28 +-rw------- 1 cjs14 hpc-users 922000 Apr 6 11:34 fort.10.pe29 +-rw------- 1 cjs14 hpc-users 280896 Apr 6 11:34 fort.10.pe30 +-rw------- 1 cjs14 hpc-users 593800 Apr 6 11:34 fort.10.pe31 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe16 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe17 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe18 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe19 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe20 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe21 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe22 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe23 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe24 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe25 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe26 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe27 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe28 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe29 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe30 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.19.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.1.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.28.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.29.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.38.pe31 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe16 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe17 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe18 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe19 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe20 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe21 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe22 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe23 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe24 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe25 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:34 fort.3.pe26 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe27 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe28 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:33 fort.3.pe29 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:34 fort.3.pe30 +-rw------- 1 cjs14 hpc-users 376856 Apr 6 11:34 fort.3.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.40.pe31 +-rw------- 1 cjs14 hpc-users 11968 Apr 6 11:33 fort.61.pe16 +-rw------- 1 cjs14 hpc-users 8224 Apr 6 11:33 fort.61.pe17 +-rw------- 1 cjs14 hpc-users 11104 Apr 6 11:33 fort.61.pe18 +-rw------- 1 cjs14 hpc-users 9312 Apr 6 11:33 fort.61.pe19 +-rw------- 1 cjs14 hpc-users 7968 Apr 6 11:33 fort.61.pe20 +-rw------- 1 cjs14 hpc-users 11408 Apr 6 11:33 fort.61.pe21 +-rw------- 1 cjs14 hpc-users 11232 Apr 6 11:33 fort.61.pe22 +-rw------- 1 cjs14 hpc-users 5520 Apr 6 11:32 fort.61.pe23 +-rw------- 1 cjs14 hpc-users 10608 Apr 6 11:33 fort.61.pe24 +-rw------- 1 cjs14 hpc-users 13456 Apr 6 11:33 fort.61.pe25 +-rw------- 1 cjs14 hpc-users 11200 Apr 6 11:33 fort.61.pe26 +-rw------- 1 cjs14 hpc-users 11024 Apr 6 11:33 fort.61.pe27 +-rw------- 1 cjs14 hpc-users 9216 Apr 6 11:32 fort.61.pe28 +-rw------- 1 cjs14 hpc-users 10608 Apr 6 11:32 fort.61.pe29 +-rw------- 1 cjs14 hpc-users 11968 Apr 6 11:33 fort.61.pe30 +-rw------- 1 cjs14 hpc-users 14848 Apr 6 11:33 fort.61.pe31 +-rw------- 1 cjs14 hpc-users 7216 Apr 6 11:32 fort.62.pe16 +-rw------- 1 cjs14 hpc-users 1504 Apr 6 11:32 fort.62.pe17 +-rw------- 1 cjs14 hpc-users 3904 Apr 6 11:32 fort.62.pe18 +-rw------- 1 cjs14 hpc-users 5856 Apr 6 11:32 fort.62.pe19 +-rw------- 1 cjs14 hpc-users 5824 Apr 6 11:32 fort.62.pe20 +-rw------- 1 cjs14 hpc-users 5072 Apr 6 11:32 fort.62.pe21 +-rw------- 1 cjs14 hpc-users 4016 Apr 6 11:32 fort.62.pe22 +-rw------- 1 cjs14 hpc-users 4016 Apr 6 11:32 fort.62.pe23 +-rw------- 1 cjs14 hpc-users 6704 Apr 6 11:32 fort.62.pe24 +-rw------- 1 cjs14 hpc-users 7600 Apr 6 11:32 fort.62.pe25 +-rw------- 1 cjs14 hpc-users 5376 Apr 6 11:32 fort.62.pe26 +-rw------- 1 cjs14 hpc-users 5952 Apr 6 11:32 fort.62.pe27 +-rw------- 1 cjs14 hpc-users 5200 Apr 6 11:32 fort.62.pe28 +-rw------- 1 cjs14 hpc-users 6592 Apr 6 11:32 fort.62.pe29 +-rw------- 1 cjs14 hpc-users 5264 Apr 6 11:32 fort.62.pe30 +-rw------- 1 cjs14 hpc-users 7248 Apr 6 11:32 fort.62.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.82.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe16 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe17 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe18 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe19 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe20 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe21 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe22 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe23 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe24 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe25 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe26 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe27 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe28 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe29 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe30 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.83.pe31 +-rw------- 1 cjs14 hpc-users 108 Apr 6 11:34 fort.87 +-rw------- 1 cjs14 hpc-users 838784 Apr 6 11:34 fort.8.pe16 +-rw------- 1 cjs14 hpc-users 1009192 Apr 6 11:34 fort.8.pe17 +-rw------- 1 cjs14 hpc-users 885928 Apr 6 11:34 fort.8.pe18 +-rw------- 1 cjs14 hpc-users 1275048 Apr 6 11:34 fort.8.pe19 +-rw------- 1 cjs14 hpc-users 1220520 Apr 6 11:34 fort.8.pe20 +-rw------- 1 cjs14 hpc-users 939168 Apr 6 11:34 fort.8.pe21 +-rw------- 1 cjs14 hpc-users 923120 Apr 6 11:34 fort.8.pe22 +-rw------- 1 cjs14 hpc-users 1409848 Apr 6 11:34 fort.8.pe23 +-rw------- 1 cjs14 hpc-users 802552 Apr 6 11:34 fort.8.pe24 +-rw------- 1 cjs14 hpc-users 756920 Apr 6 11:34 fort.8.pe25 +-rw------- 1 cjs14 hpc-users 342272 Apr 6 11:34 fort.8.pe26 +-rw------- 1 cjs14 hpc-users 618240 Apr 6 11:34 fort.8.pe27 +-rw------- 1 cjs14 hpc-users 778352 Apr 6 11:34 fort.8.pe28 +-rw------- 1 cjs14 hpc-users 922000 Apr 6 11:34 fort.8.pe29 +-rw------- 1 cjs14 hpc-users 280896 Apr 6 11:34 fort.8.pe30 +-rw------- 1 cjs14 hpc-users 593800 Apr 6 11:34 fort.8.pe31 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe16 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe17 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe18 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe19 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe20 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe21 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe22 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe23 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe24 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe25 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe26 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe27 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe28 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe29 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe30 +-rw------- 1 cjs14 hpc-users 188152 Apr 6 11:34 fort.95.pe31 +-rw------- 1 cjs14 hpc-users 0 Apr 6 11:34 fort.98 +-rw------- 1 cjs14 hpc-users 2504 Apr 6 10:27 INPUT +-rw------- 1 cjs14 hpc-users 4222 Apr 6 11:34 PPAN.DAT +38 /var/tmp/pbs.1583923.cx1/mackinawite_opt_20273/ +Filesystem 1K-blocks Used Available Use% Mounted on +fs13:/export131 13970974720 13193791488 777183232 95% /export131 +/dev/sda8 1927459968 3578108 1923881860 1% /tmp +cx1-140-4-3.cx1.hpc.ic.ac.uk +total 38600 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 dffit3.dat +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe00 +-rw------- 1 cjs14 hpc-users 400 Apr 6 11:34 diis_err1.pe01 +-rw------- 1 cjs14 hpc-users 2000 Apr 6 11:34 diis_err1.pe02 +-rw------- 1 cjs14 hpc-users 29200 Apr 6 11:34 diis_err1.pe03 +-rw------- 1 cjs14 hpc-users 31400 Apr 6 11:34 diis_err1.pe04 +-rw------- 1 cjs14 hpc-users 38480 Apr 6 11:34 diis_err1.pe05 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe06 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe07 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe08 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe09 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe10 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe11 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe12 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe13 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe14 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err1.pe15 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe00 +-rw------- 1 cjs14 hpc-users 480 Apr 6 11:34 diis_err2.pe01 +-rw------- 1 cjs14 hpc-users 2400 Apr 6 11:34 diis_err2.pe02 +-rw------- 1 cjs14 hpc-users 35040 Apr 6 11:34 diis_err2.pe03 +-rw------- 1 cjs14 hpc-users 37680 Apr 6 11:34 diis_err2.pe04 +-rw------- 1 cjs14 hpc-users 46176 Apr 6 11:34 diis_err2.pe05 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe06 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe07 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe08 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe09 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe10 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe11 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe12 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe13 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe14 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_err2.pe15 +-rw------- 1 cjs14 hpc-users 1244152 Apr 6 11:34 diis_Fg +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe00 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe01 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe02 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe03 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe04 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe05 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe06 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe07 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe08 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe09 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe10 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe11 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe12 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe13 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe14 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 diis_Sk.pe15 +-rw------- 1 cjs14 hpc-users 42994 Apr 6 11:33 FORCES.DAT +-rw------- 1 cjs14 hpc-users 282816 Apr 6 11:34 fort.10.pe00 +-rw------- 1 cjs14 hpc-users 419144 Apr 6 11:34 fort.10.pe01 +-rw------- 1 cjs14 hpc-users 215896 Apr 6 11:34 fort.10.pe02 +-rw------- 1 cjs14 hpc-users 467704 Apr 6 11:34 fort.10.pe03 +-rw------- 1 cjs14 hpc-users 225968 Apr 6 11:34 fort.10.pe04 +-rw------- 1 cjs14 hpc-users 406520 Apr 6 11:34 fort.10.pe05 +-rw------- 1 cjs14 hpc-users 436624 Apr 6 11:34 fort.10.pe06 +-rw------- 1 cjs14 hpc-users 403976 Apr 6 11:34 fort.10.pe07 +-rw------- 1 cjs14 hpc-users 478960 Apr 6 11:34 fort.10.pe08 +-rw------- 1 cjs14 hpc-users 593768 Apr 6 11:34 fort.10.pe09 +-rw------- 1 cjs14 hpc-users 748016 Apr 6 11:34 fort.10.pe10 +-rw------- 1 cjs14 hpc-users 410448 Apr 6 11:34 fort.10.pe11 +-rw------- 1 cjs14 hpc-users 636920 Apr 6 11:34 fort.10.pe12 +-rw------- 1 cjs14 hpc-users 1001712 Apr 6 11:34 fort.10.pe13 +-rw------- 1 cjs14 hpc-users 1432120 Apr 6 11:34 fort.10.pe14 +-rw------- 1 cjs14 hpc-users 869360 Apr 6 11:34 fort.10.pe15 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe00 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe01 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe02 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe03 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe04 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe05 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe06 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe07 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe08 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe09 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe10 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe11 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe12 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe13 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe14 +-rw------- 1 cjs14 hpc-users 177736 Apr 6 11:34 fort.11.pe15 +-rw------- 1 cjs14 hpc-users 191064 Apr 6 11:33 fort.12 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe01 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe02 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe03 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe04 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe05 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe06 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe07 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe08 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe09 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe10 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe11 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe12 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe13 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe14 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.17.pe15 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe00 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe01 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe02 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 fort.18.pe03 +-rw------- 1 cjs14 hpc-users 0 Apr 6 10:27 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+/var/tmp/pbs.1583923.cx1/mackinawite_opt_20273 removed diff --git a/aiida_crystal17/tests/output_files/FAILED_SCF_bcc_iron.crystal.out b/aiida_crystal17/tests/output_files/FAILED_SCF_bcc_iron.crystal.out new file mode 100644 index 0000000..ba6d225 --- /dev/null +++ b/aiida_crystal17/tests/output_files/FAILED_SCF_bcc_iron.crystal.out @@ -0,0 +1,1783 @@ +date: Sun 24 Sep 01:52:44 BST 2017 +hostname: cx1-136-14-2 +system: Linux cx1-136-14-2 3.10.0-327.36.3.el7.x86_64 #1 SMP Mon Oct 24 16:09:20 UTC 2016 x86_64 x86_64 x86_64 GNU/Linux +user: cjs14 +input: /export101/work/cjs14/bulk_iron_opt2/crystal/new/1172_Heifets_008_k9_B3PW_4/bcc_iron.d12 +output: /export101/work/cjs14/bulk_iron_opt2/crystal/new/1172_Heifets_008_k9_B3PW_4/bcc_iron.out +executable script: /home/gmallia/CRYSTAL14_cx1/runcry14P.v4 +executable dir: /home/cjs14/../gmallia/CRYSTAL14_cx1/v4/bin/Linux-mpiifort/Xeon___mpi__intel-5.1___intel-suite__2016.3 +executables: + -rwxr-xr-x 1 gmallia hpc-users 24001 Nov 10 2016 INFO + -rwxr-xr-x 1 gmallia hpc-users 57 Nov 10 2016 INFO.module.bash + -rwxr-xr-x 1 gmallia hpc-users 101 Nov 10 2016 INFO.module.csh + -rwxr-xr-x 1 gmallia hpc-users 26051333 Nov 10 2016 Pcrystal + -rwxr-xr-x 1 gmallia hpc-users 10122217 Nov 10 2016 Pproperties + +Command: mpiexec /home/cjs14/../gmallia/CRYSTAL14_cx1/v4/bin/Linux-mpiifort/Xeon___mpi__intel-5.1___intel-suite__2016.3/Pcrystal +temporary directory:/var/tmp/pbs.224800.cx1/bcc_iron_9080 + +input data /export101/work/cjs14/bulk_iron_opt2/crystal/new/1172_Heifets_008_k9_B3PW_4/bcc_iron.d12 +Surface BCC Fe from exp O. Crisan and A. D. Crisan, Journal of Alloys and Compounds 509, 6522 (2011). +CRYSTAL +0 0 0 +229 +2.866 +1 +26 0.0 0.0 0.0 +OPTGEOM +PRINTOPT +END +END +26 12 +0 0 8 2.0 1.0 +247426.107576325 0.000223462 +37388.805659747 0.001707313 +8612.279724774 0.008675841 +2490.787800844 0.033758713 +834.282419309 0.102983778 +307.956720142 0.232897148 +120.882417227 0.308832364 +48.774255639 0.1434 +0 0 6 2.0 1.0 +661.082392369 -0.007059230 +207.109457972 -0.051348171 +82.815105774 -0.116463540 +19.494100213 0.367940255 +10.020117796 0.567346987 +5.141981075 0.2833 +0 0 4 2.0 1.0 +18.692807889 -0.042890358 +9.991179787 -0.240201963 +5.279361597 -0.118434645 +2.189743020 0.749492 +0 0 1 2.0 1.0 +0.967950917 1.0 +0 0 1 0.0 1.0 +0.375028732 1.0 +0 2 6 6.0 1.0 +2098.775839870 0.000982813 +497.131032535 0.008142913 +160.762011138 0.039648290 +60.148834634 0.126840243 +24.412184500 0.246176245 +10.294498117 0.223 +0 2 4 6.0 1.0 +30.508018434 -0.047286445 +16.314519941 -0.006806632 +4.300890220 0.244202790 +4.105736201 0.620533 +0 2 1 0.0 1.0 +1.710097327 1.0 +0 2 1 0.0 1.0 +0.654329277 1.0 +0 3 4 6.0 1.0 +65.381348225 0.014174026 +18.805996311 0.090953133 +6.574799404 0.288138317 +2.484330725 0.496742 +0 3 1 0.0 1.0 +0.902706516 1.0 +0 3 1 0.0 1.0 +0.272140153 1.0 +99 0 +END +DFT +B3PW +SPIN +END +TOLINTEG +7 7 7 7 14 +SHRINK +9 36 +SMEAR +0.008 +FMIXING +80 +ANDERSON +SPINLOCK +4 10 +ATOMSPIN +1 +1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 25 1 26 1 27 1 28 1 29 1 30 1 31 1 32 1 33 1 34 1 35 1 36 1 37 1 38 1 39 1 40 1 41 1 42 1 43 1 44 1 45 1 46 1 47 1 48 1 49 1 50 1 51 1 52 1 53 1 54 1 55 1 56 1 +PPAN +MAXCYCLE +400 +ENDDefaulting to ethernet +MPI Process pinning: + I_MPI_PIN=yes + I_MPI_PIN_MODE=lib + I_MPI_PIN_PROCESSOR_LIST=spread + I_MPI_PIN_DOMAIN= + I_MPI_PIN_ORDER= +OMP Thread Affinity: + KMP_AFFINITY= +Starting MPD ring... +/opt/pbs/default/bin/pbs_tmrsh cx1-136-14-2.cx1.hpc.ic.ac.uk -n /opt/pbs/default/bin/pbs_attach -j 224800.cx1 /apps/intel/impi/5.1.1.109/compilers_and_libraries_2016.0.109/linux/mpi/bin/mpd -n -h cx1-136-14-2 -p 40012 --ncpus=1 -e -d +PBS has allocated the following nodes: +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +cx1-136-14-2 +--- +mpiexec.intel -genv I_MPI_DEVICE ssm -genv I_MPI_DEBUG 0 -genv I_MPI_FALLBACK_DEVICE disable -genv DAPL_MAX_CM_RETRIES 500 -genv DAPL_MAX_CM_RESPONSE_TIME 300 -genv I_MPI_DAPL_CONNECTION_TIMEOUT 300 -genv I_MPI_PIN yes -genv I_MPI_PIN_MODE lib -genv I_MPI_PIN_PROCESSOR_LIST spread -machinefile /var/tmp/pbs.224800.cx1/tmp.rFQBarr8Em -n 16 -wdir /var/tmp/pbs.224800.cx1/bcc_iron_9080 /home/cjs14/../gmallia/CRYSTAL14_cx1/v4/bin/Linux-mpiifort/Xeon___mpi__intel-5.1___intel-suite__2016.3/Pcrystal + +Job output begins below +----------------------- + 16 PROCESSORS WORKING + + + ******************************************************************************* + * * + * CRYSTAL14 * + * public : 1.0.4 - Feb 23rd, 2016 * + * HTTP://WWW.CRYSTAL.UNITO.IT * + * * + * MAIN AUTHORS * + * * + * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * + * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * + * K. DOLL(5), N.M. HARRISON(2,6), I. J. BUSH(7), Ph. D'ARCO(8), * + * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8) * + * * + * CONTRIBUTIONS TO THE CURRENT RELEASE HAVE BEEN GIVEN BY * + * * + * L. MASCHIO(1,11), S. CASASSA(1,11), A. ERBA(1,11), M. FERRABONE(1,11), * + * M. DE LA PIERRE(1,11), M. FERRERO(1,11), V. LACIVITA(1,11), * + * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * + * M. RERAT(14), B. KIRTMAN(15), R. DEMICHELIS(1,16) * + * * + * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * + * http://www.crystal.unito.it * + * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) * + * http://www.stfc.ac.uk/CSE/randd/cmg/CRYSTAL/25806.aspx * + * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * + * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * + * (5) UNIVERSITAET ULM - ULM (GERMANY); (6) IMPERIAL COLLEGE - LONDON (UK) * + * (7) NAG - OXFORD (UK); (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * + * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * + *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * + *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * + *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * + *(13) UNIVERSITY OF STOCKHOLM - STOCKHOLM (SWEDEN) * + *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * + *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * + *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * + * * + ******************************************************************************** + EEEEEEEEEE STARTING DATE 24 09 2017 TIME 01:52:47.7 + Surface BCC Fe from exp O. Crisan and A. D. Crisan, Journal of Alloys and Compou + + CRYSTAL CALCULATION + (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) + CRYSTAL FAMILY : CUBIC + CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL + + SPACE GROUP (CENTROSYMMETRIC) : I M 3 M + + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL + A B C ALPHA BETA GAMMA + 2.86600 2.86600 2.86600 90.00000 90.00000 90.00000 + + + NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 1 + + INPUT COORDINATES + + ATOM AT. N. COORDINATES + 1 26 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + ******************************************************************************* + + << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL + + ******************************************************************************* + + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL + A B C ALPHA BETA GAMMA VOLUME + 2.48203 2.48203 2.48203 109.47122 109.47122 109.47122 11.770599 + + COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS) + + N. ATOM EQUIV AT. N. X Y Z + + 1 1 1 26 FE 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + NUMBER OF SYMMETRY OPERATORS : 48 + ******************************************************************************* + * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM + ******************************************************************************* + + GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP + INFORMATION **** NEW DEFAULT **** FINALRUN 4 FOR GEOMETRY OPTIMIZATIONS + INFORMATION **** NEW DEFAULT **** OPTGEOM OPTIMIZES BOTH ATOMIC COORDINATES AND CELL PARAMETERS + INFORMATION **** NEW DEFAULT **** TOL. ON ENERGY TO REDEFINE REF. GEOMETRY: 10**-3 + INFORMATION **** OPTGEOM **** PRINT INFO ON OPTIMIZATION + + IMPORTANT INFORMATION: + THE COORDINATE SYSTEM ADOPTED IN THE OPTIMIZATION IS NOT IN + GENERAL HOMOGENEOUS UNITS. FOR THIS REASON THE GRADIENT AND + HESSIAN MATRIX IN TERMS OF THIS SYSTEM ARE GIVEN WITHOUT + UNITS. FOR MORE DETAILS SEE THE MANUAL. + + ******************************************************************************* + COMBINED CELL/ATOM OPTIMIZATION CONTROL + + INITIAL TRUST RADIUS 0.50000 MAXIMUM TRUST RADIUS 4.00000 + MAXIMUM GRADIENT COMPONENT 0.00045 MAXIMUM DISPLACEMENT COMPONENT 0.00180 + R.M.S. OF GRADIENT COMPONENT 0.00030 R.M.S. OF DISPLACEMENT COMPONENTS 0.00120 + THRESHOLD ON ENERGY CHANGE 0.100E-06 EXTRAPOLATING POLYNOMIAL ORDER 2 + MAXIMUM ALLOWED NUMBER OF STEPS 100 SORTING OF ENERGY POINTS: NO + ANALYTICAL GRADIENT HESSIAN UPDATING BFGS + STEP SIZE NUMERICAL GRADIENT 0.00100 + INITIAL HESSIAN MATRIX: SCHLEGEL MODEL 2 + ******************************************************************************* + + + GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 + NO.OF VECTORS CREATED 6999 STARS 122 RMAX 51.09402 BOHR + + GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 + (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 6/0 VOLUME= 11.770599 - DENSITY 7.891 g/cm^3 + A B C ALPHA BETA GAMMA + 2.48202881 2.48202881 2.48202881 109.471221 109.471221 109.471221 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 1 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL + 0.0000 1.0000 1.0000 1.0000 0.0000 1.0000 1.0000 1.0000 0.0000 + + ******************************************************************************* + CRYSTALLOGRAPHIC CELL (VOLUME= 23.54119790) + A B C ALPHA BETA GAMMA + 2.86600000 2.86600000 2.86600000 90.000000 90.000000 90.000000 + + COORDINATES IN THE CRYSTALLOGRAPHIC CELL + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + **** 48 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS + **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME + V INV ROTATION MATRICES TRANSLATORS + 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 + 2 2 0.00 1.00 -1.00 1.00 -0.00 -1.00 0.00 -0.00 -1.00 0.00 0.00 0.00 + 3 3 -1.00 0.00 0.00 -1.00 0.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 + 4 4 0.00 -1.00 1.00 0.00 -1.00 -0.00 1.00 -1.00 -0.00 0.00 0.00 0.00 + 5 6 -0.00 0.00 1.00 1.00 0.00 0.00 -0.00 1.00 0.00 0.00 0.00 0.00 + 6 5 -0.00 1.00 0.00 -0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 + 7 8 1.00 -1.00 -0.00 0.00 -1.00 1.00 0.00 -1.00 -0.00 0.00 0.00 0.00 + 8 7 1.00 -0.00 -1.00 0.00 -0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 + 9 10 0.00 -0.00 -1.00 0.00 1.00 -1.00 1.00 -0.00 -1.00 0.00 0.00 0.00 + 10 9 -1.00 0.00 1.00 -1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 + 11 12 -1.00 1.00 0.00 -1.00 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 + 12 11 0.00 -1.00 -0.00 1.00 -1.00 -0.00 0.00 -1.00 1.00 0.00 0.00 0.00 + 13 13 0.00 -1.00 -0.00 -1.00 0.00 0.00 0.00 -0.00 -1.00 0.00 0.00 0.00 + 14 14 -1.00 0.00 1.00 0.00 -1.00 1.00 -0.00 0.00 1.00 0.00 0.00 0.00 + 15 16 1.00 -0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -0.00 0.00 0.00 0.00 + 16 15 -0.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 + 17 17 -1.00 0.00 0.00 0.00 -0.00 -1.00 0.00 -1.00 -0.00 0.00 0.00 0.00 + 18 18 0.00 -0.00 -1.00 0.00 -1.00 -0.00 -1.00 0.00 0.00 0.00 0.00 0.00 + 19 21 0.00 1.00 -1.00 -1.00 1.00 0.00 -0.00 1.00 0.00 0.00 0.00 0.00 + 20 22 -0.00 0.00 1.00 -1.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 + 21 19 0.00 -1.00 1.00 -0.00 0.00 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 + 22 20 1.00 -1.00 -0.00 1.00 -0.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 + 23 23 1.00 0.00 0.00 1.00 -1.00 -0.00 1.00 -0.00 -1.00 0.00 0.00 0.00 + 24 24 -1.00 1.00 0.00 -0.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 + 25 25 -1.00 0.00 0.00 0.00 -1.00 -0.00 0.00 -0.00 -1.00 0.00 0.00 0.00 + 26 26 0.00 -1.00 1.00 -1.00 0.00 1.00 -0.00 0.00 1.00 0.00 0.00 0.00 + 27 27 1.00 0.00 0.00 1.00 -0.00 -1.00 1.00 -1.00 -0.00 0.00 0.00 0.00 + 28 28 0.00 1.00 -1.00 -0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 + 29 30 0.00 -0.00 -1.00 -1.00 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 0.00 + 30 29 0.00 -1.00 -0.00 0.00 -0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00 + 31 32 -1.00 1.00 0.00 0.00 1.00 -1.00 -0.00 1.00 0.00 0.00 0.00 0.00 + 32 31 -1.00 0.00 1.00 -0.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 + 33 34 -0.00 0.00 1.00 0.00 -1.00 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 + 34 33 1.00 -0.00 -1.00 1.00 -1.00 -0.00 1.00 0.00 0.00 0.00 0.00 0.00 + 35 36 1.00 -1.00 -0.00 1.00 0.00 0.00 1.00 -0.00 -1.00 0.00 0.00 0.00 + 36 35 -0.00 1.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 + 37 37 -0.00 1.00 0.00 1.00 0.00 0.00 -0.00 0.00 1.00 0.00 0.00 0.00 + 38 38 1.00 -0.00 -1.00 0.00 1.00 -1.00 0.00 -0.00 -1.00 0.00 0.00 0.00 + 39 40 -1.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 + 40 39 0.00 -1.00 -0.00 0.00 -1.00 1.00 1.00 -1.00 -0.00 0.00 0.00 0.00 + 41 41 1.00 0.00 0.00 -0.00 0.00 1.00 -0.00 1.00 0.00 0.00 0.00 0.00 + 42 42 -0.00 0.00 1.00 -0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 + 43 45 0.00 -1.00 1.00 1.00 -1.00 -0.00 0.00 -1.00 -0.00 0.00 0.00 0.00 + 44 46 0.00 -0.00 -1.00 1.00 -0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 + 45 43 0.00 1.00 -1.00 0.00 -0.00 -1.00 1.00 -0.00 -1.00 0.00 0.00 0.00 + 46 44 -1.00 1.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 + 47 47 -1.00 0.00 0.00 -1.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 + 48 48 1.00 -1.00 -0.00 0.00 -1.00 -0.00 0.00 -1.00 1.00 0.00 0.00 0.00 + + DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) + X Y Z + -0.143300000000E+01 0.143300000000E+01 0.143300000000E+01 + 0.143300000000E+01 -0.143300000000E+01 0.143300000000E+01 + 0.143300000000E+01 0.143300000000E+01 -0.143300000000E+01 + + + CARTESIAN COORDINATES - PRIMITIVE CELL + ******************************************************************************* + * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) + ******************************************************************************* + 1 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + ******************************************************************************* + LOCAL ATOMIC FUNCTIONS BASIS SET + ******************************************************************************* + ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF + ******************************************************************************* + 1 FE 0.000 0.000 0.000 + 1 S + 2.474E+05 2.235E-04 0.000E+00 0.000E+00 + 3.739E+04 1.707E-03 0.000E+00 0.000E+00 + 8.612E+03 8.676E-03 0.000E+00 0.000E+00 + 2.491E+03 3.376E-02 0.000E+00 0.000E+00 + 8.343E+02 1.030E-01 0.000E+00 0.000E+00 + 3.080E+02 2.329E-01 0.000E+00 0.000E+00 + 1.209E+02 3.088E-01 0.000E+00 0.000E+00 + 4.877E+01 1.434E-01 0.000E+00 0.000E+00 + 2 S + 6.611E+02-7.059E-03 0.000E+00 0.000E+00 + 2.071E+02-5.135E-02 0.000E+00 0.000E+00 + 8.282E+01-1.165E-01 0.000E+00 0.000E+00 + 1.949E+01 3.679E-01 0.000E+00 0.000E+00 + 1.002E+01 5.673E-01 0.000E+00 0.000E+00 + 5.142E+00 2.833E-01 0.000E+00 0.000E+00 + 3 S + 1.869E+01-4.289E-02 0.000E+00 0.000E+00 + 9.991E+00-2.402E-01 0.000E+00 0.000E+00 + 5.279E+00-1.184E-01 0.000E+00 0.000E+00 + 2.190E+00 7.495E-01 0.000E+00 0.000E+00 + 4 S + 9.680E-01 1.000E+00 0.000E+00 0.000E+00 + 5 S + 3.750E-01 1.000E+00 0.000E+00 0.000E+00 + 6- 8 P + 2.099E+03 0.000E+00 9.828E-04 0.000E+00 + 4.971E+02 0.000E+00 8.143E-03 0.000E+00 + 1.608E+02 0.000E+00 3.965E-02 0.000E+00 + 6.015E+01 0.000E+00 1.268E-01 0.000E+00 + 2.441E+01 0.000E+00 2.462E-01 0.000E+00 + 1.029E+01 0.000E+00 2.230E-01 0.000E+00 + 9- 11 P + 3.051E+01 0.000E+00-4.729E-02 0.000E+00 + 1.631E+01 0.000E+00-6.807E-03 0.000E+00 + 4.301E+00 0.000E+00 2.442E-01 0.000E+00 + 4.106E+00 0.000E+00 6.205E-01 0.000E+00 + 12- 14 P + 1.710E+00 0.000E+00 1.000E+00 0.000E+00 + 15- 17 P + 6.543E-01 0.000E+00 1.000E+00 0.000E+00 + 18- 22 D + 6.538E+01 0.000E+00 0.000E+00 1.417E-02 + 1.881E+01 0.000E+00 0.000E+00 9.095E-02 + 6.575E+00 0.000E+00 0.000E+00 2.881E-01 + 2.484E+00 0.000E+00 0.000E+00 4.967E-01 + 23- 27 D + 9.027E-01 0.000E+00 0.000E+00 1.000E+00 + 28- 32 D + 2.721E-01 0.000E+00 0.000E+00 1.000E+00 + INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION + INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % + INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE + INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb + INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb + + ******************************************************************************* + NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID + NEW DEFAULT: LEVEL SHIFTER 6 0 + IF THE SYSTEM IS A METAL USE KEYWORD NOSHIFT + ******************************************************************************* + + INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED + INFORMATION **** SMEAR **** FERMI SMEARING ACTIVE + FERMI SMEARING - TEMPERATURE SMEARING OF FERMI SURFACE 0.8000E-02 + INFORMATION **** READM2 **** LEVEL SHIFTING DISABLED BY ANDERSON + INFORMATION **** SPINLOCK **** LOCK IN A GIVEN SPIN STATE + ALPHA-BETA ELECTRONS LOCKED TO 4 FOR 10 SCF CYCLES + SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS + ATOMIC SPINS SET TO (ATOM, AT. N., SPIN) + 1 26 1 + INFORMATION **** PPAN **** MULLIKEN POPULATION ANALYSIS AT THE END OF SCF + INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 400 + ******************************************************************************* + N. OF ATOMS PER CELL 1 COULOMB OVERLAP TOL (T1) 10** -7 + NUMBER OF SHELLS 12 COULOMB PENETRATION TOL (T2) 10** -7 + NUMBER OF AO 32 EXCHANGE OVERLAP TOL (T3) 10** -7 + N. OF ELECTRONS PER CELL 26 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -7 + CORE ELECTRONS PER CELL 18 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -14 + N. OF SYMMETRY OPERATORS 48 POLE ORDER IN MONO ZONE 4 + ******************************************************************************* + TYPE OF CALCULATION : UNRESTRICTED OPEN SHELL + KOHN-SHAM HAMILTONIAN + + (EXCHANGE)[CORRELATION] FUNCTIONAL:(BECKE 88)[PERDEW-WANG GGA] + + NON-LOCAL WEIGHTING FACTOR (EXCHANGE) = 0.9000 + NON-LOCAL WEIGHTING FACTOR [CORRELATION] = 0.8100 + + HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 20.0000 + + SPIN POLARIZED DFT SELECTED + SPIN POLARIZATION - ALPHA-BETA = 4 FOR 10 CYCLES + + CAPPA:IS1 9;IS2 9;IS3 9; K PTS MONK NET 35; SYMMOPS:K SPACE 48;G SPACE 48 + + ******************************************************************************* + MAX NUMBER OF SCF CYCLES 400 CONVERGENCE ON DELTAP 10**-16 + WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**- 7 + SPIN POLARIZATION - ALPHA-BETA = 4 FOR 10 CYCLES + SHRINK. FACT.(MONKH.) 9 9 9 NUMBER OF K POINTS IN THE IBZ 35 + SHRINKING FACTOR(GILAT NET) 36 NUMBER OF K POINTS(GILAT NET) 1240 + ******************************************************************************* + *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 9) + 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 2 0 0) 4-C( 3 0 0) + 5-C( 4 0 0) 6-C( 1 1 0) 7-C( 2 1 0) 8-C( 3 1 0) + 9-C( 4 1 0) 10-C( 2 2 0) 11-C( 3 2 0) 12-C( 3 3 0) + 13-C( 1 1 1) 14-C( 2 1 1) 15-C( 3 1 1) 16-C( 8 1 1) + 17-C( 2 2 1) 18-C( 3 2 1) 19-C( 7 2 1) 20-C( 6 3 1) + 21-C( 7 3 1) 22-C( 5 4 1) 23-C( 6 4 1) 24-C( 5 5 1) + 25-C( 6 5 1) 26-C( 2 2 2) 27-C( 7 2 2) 28-C( 6 3 2) + 29-C( 5 4 2) 30-C( 6 4 2) 31-C( 5 5 2) 32-C( 6 3 3) + 33-C( 5 4 3) 34-C( 5 5 3) 35-C( 5 4 4) + + DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) + X Y Z X Y Z + -2.7079775 2.7079775 2.7079775 0.0000000 1.1601251 1.1601251 + 2.7079775 -2.7079775 2.7079775 1.1601251 0.0000000 1.1601251 + 2.7079775 2.7079775 -2.7079775 1.1601251 1.1601251 0.0000000 + + DISK SPACE FOR EIGENVECTORS (FTN 10) 70656 REALS + + SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.08 TCPU 0.03 + + MATRIX SIZE: P(G) 40402, F(G) 7348, P(G) IRR 2561, F(G) IRR 1435 + MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 181 + + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.08 TCPU 0.03 + + NEIGHBORS OF THE NON-EQUIVALENT ATOMS + + N = NUMBER OF NEIGHBORS AT DISTANCE R + ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) + 1 FE 8 2.4820 4.6904 1 FE -1-1-1 1 FE 1 1 1 1 FE -1 0 0 + 1 FE 1 0 0 1 FE 0-1 0 1 FE 0 1 0 + 1 FE 0 0-1 1 FE 0 0 1 + 1 FE 6 2.8660 5.4160 1 FE -1-1 0 1 FE 1 1 0 1 FE -1 0-1 + 1 FE 1 0 1 1 FE 0-1-1 1 FE 0 1 1 + 1 FE 12 4.0531 7.6593 1 FE -2-1-1 1 FE 2 1 1 1 FE -1-2-1 + 1 FE 1 2 1 1 FE -1-1-2 1 FE 1 1 2 + 1 FE -1 0 1 1 FE 1 0-1 1 FE -1 1 0 + 1 FE 1-1 0 1 FE 0-1 1 1 FE 0 1-1 + 1 FE 24 4.7527 8.9813 1 FE -2-2-1 1 FE 2 2 1 1 FE -2-1-2 + 1 FE 2 1 2 1 FE -2-1 0 1 FE 2 1 0 + 1 FE -2 0-1 1 FE 2 0 1 1 FE -1-2-2 + 1 FE 1 2 2 1 FE -1-2 0 1 FE 1 2 0 + 1 FE -1-1 1 1 FE 1 1-1 1 FE -1 0-2 + 1 FE 1 0 2 1 FE -1 1-1 1 FE 1-1 1 + 1 FE -1 1 1 1 FE 1-1-1 1 FE 0-2-1 + 1 FE 0 2 1 1 FE 0-1-2 1 FE 0 1 2 + 1 FE 8 4.9641 9.3807 1 FE -2-2-2 1 FE 2 2 2 1 FE -2 0 0 + 1 FE 2 0 0 1 FE 0-2 0 1 FE 0 2 0 + 1 FE 0 0-2 1 FE 0 0 2 + 1 FE 6 5.7320 10.8319 1 FE -2-2 0 1 FE 2 2 0 1 FE -2 0-2 + 1 FE 2 0 2 1 FE 0-2-2 1 FE 0 2 2 + + + SYMMETRY ALLOWED ELASTIC DISTORTION 1 + 0.5773503 0.0000000 0.0000000 + 0.0000000 0.5773503 0.0000000 + 0.0000000 0.0000000 0.5773503 + + THERE ARE NO SYMMETRY ALLOWED DIRECTIONS + WARNING **** INT_SCREEN **** CELL PARAMETERS OPTIMIZATION ONLY + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.09 TCPU 0.04 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.10 TCPU 0.04 + ******************************************************************************* + CELL OPTIMIZATION - POINT 1 + INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 226332 + + DFT PARAMETERS + + ATOM ELECTRONS NET CHARGE R(ANGSTROM) + 1 26 FE 26.0000 0.0000 1.26000000 + + SIZE OF GRID= 679 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 0.49 TCPU 0.43 + BECKE WEIGHT FUNCTION + RADSAFE = 2.00 + TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 + + RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) + + ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): + 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) + 5( 12[ 350]9999.0) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 0.52 TCPU 0.46 + + ******************************************************************************* + Surface BCC Fe from exp O. Crisan and A. D. Crisan, Journal of Alloys and Compou + CRYSTAL - SCF - TYPE OF CALCULATION : UNRESTRICTED OPEN SHELL + ******************************************************************************* + + CAPPA:IS1 9;IS2 9;IS3 9; K PTS MONK NET 35; SYMMOPS:K SPACE 48;G SPACE 48 + + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 0.52 TCPU 0.47 + + AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA + ATOMIC WAVEFUNCTION(S) + + + NUCLEAR CHARGE 26.0 SYMMETRY SPECIES S P D + N. ELECTRONS 26.0 NUMBER OF PRIMITIVE GTOS 20 12 6 + NUMBER OF CONTRACTED GTOS 5 4 3 + NUMBER OF CLOSED SHELLS 4 2 0 + OPEN SHELL OCCUPATION 0 0 6 + + ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY + 26.0 27 -1.261523967E+03 1.266001409E+03 -1.996463320E+00 4.2E-06 + + AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA + + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 4.00000000 + TOTAL ATOMIC SPINS : + 4.0000000 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.53 TCPU 0.48 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 0.81 TCPU 0.75 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.60 TCPU 1.54 + NUMERICALLY INTEGRATED DENSITY 15.0000011670 11.0000004189 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.65 TCPU 1.59 + CYC 0 ETOT(AU) -1.262854160777E+03 DETOT -1.26E+03 tst 0.00E+00 PX 1.00E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.65 TCPU 1.60 + + ALPHA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 15; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG 1.0000000E+00 AU + + BETA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 11; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 12; K 1; EIG 1.0000000E+00 AU + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.66 TCPU 1.60 + CHARGE NORMALIZATION FACTOR 0.99789407 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 3.98062546 + TOTAL ATOMIC SPINS : + 3.9806255 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.66 TCPU 1.60 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 1.95 TCPU 1.89 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2.75 TCPU 2.69 + NUMERICALLY INTEGRATED DENSITY 14.9903142916 11.0096882359 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2.89 TCPU 2.83 + CYC 1 ETOT(AU) -1.261860726927E+03 DETOT 9.93E-01 tst 0.00E+00 PX 1.00E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2.89 TCPU 2.83 + + ALPHA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 15; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG 1.0000000E+00 AU + + BETA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 11; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 12; K 1; EIG 1.0000000E+00 AU + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2.89 TCPU 2.83 + CHARGE NORMALIZATION FACTOR 0.99789407 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 3.98062546 + TOTAL ATOMIC SPINS : + 3.9806255 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2.89 TCPU 2.83 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 3.18 TCPU 3.12 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3.98 TCPU 3.92 + NUMERICALLY INTEGRATED DENSITY 14.9903142883 11.0096882291 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4.12 TCPU 4.06 + CYC 2 ETOT(AU) -1.261863910735E+03 DETOT -3.18E-03 tst 4.77E-04 PX 7.35E-02 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4.12 TCPU 4.07 + + ALPHA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 15; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG 1.0000000E+00 AU + + BETA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 11; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 12; K 1; EIG 1.0000000E+00 AU + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4.13 TCPU 4.07 + CHARGE NORMALIZATION FACTOR 0.99789407 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 3.98062546 + TOTAL ATOMIC SPINS : + 3.9806255 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4.13 TCPU 4.07 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 4.41 TCPU 4.36 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5.22 TCPU 5.16 + NUMERICALLY INTEGRATED DENSITY 14.9903142911 11.0096882295 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5.36 TCPU 5.30 + CYC 3 ETOT(AU) -1.261865414921E+03 DETOT -1.50E-03 tst 3.06E-04 PX 5.50E-02 + ANDERSON MIX: BETA= -2.791933635433E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5.36 TCPU 5.30 + + ALPHA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 15; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG 1.0000000E+00 AU + + BETA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 11; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 12; K 1; EIG 1.0000000E+00 AU + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5.36 TCPU 5.30 + CHARGE NORMALIZATION FACTOR 0.99789407 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 3.98062546 + TOTAL ATOMIC SPINS : + 3.9806255 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5.36 TCPU 5.30 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 5.65 TCPU 5.59 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6.45 TCPU 6.39 + NUMERICALLY INTEGRATED DENSITY 14.9903143085 11.0096882405 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6.59 TCPU 6.53 + CYC 4 ETOT(AU) -1.261867714326E+03 DETOT -2.30E-03 tst 2.98E-03 PX 1.57E-01 + ANDERSON MIX: BETA= -1.235357739383E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6.59 TCPU 6.53 + + ALPHA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 15; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG 1.0000000E+00 AU + + BETA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 11; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 12; K 1; EIG 1.0000000E+00 AU + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6.60 TCPU 6.54 + CHARGE NORMALIZATION FACTOR 0.99789407 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 3.98062546 + TOTAL ATOMIC SPINS : + 3.9806255 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6.60 TCPU 6.54 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 6.88 TCPU 6.82 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7.69 TCPU 7.63 + NUMERICALLY INTEGRATED DENSITY 14.9903143164 11.0096882467 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7.83 TCPU 7.77 + CYC 5 ETOT(AU) -1.261867955542E+03 DETOT -2.41E-04 tst 8.01E-05 PX 2.59E-02 + ANDERSON MIX: BETA= -9.782327540483E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7.83 TCPU 7.77 + + ALPHA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 15; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG 1.0000000E+00 AU + + BETA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 11; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 12; K 1; EIG 1.0000000E+00 AU + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7.83 TCPU 7.77 + CHARGE NORMALIZATION FACTOR 0.99789407 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 3.98062546 + TOTAL ATOMIC SPINS : + 3.9806255 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7.83 TCPU 7.77 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 8.12 TCPU 8.06 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8.92 TCPU 8.86 + NUMERICALLY INTEGRATED DENSITY 14.9903143253 11.0096882527 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 9.06 TCPU 9.00 + CYC 6 ETOT(AU) -1.261868101045E+03 DETOT -1.46E-04 tst 1.09E-04 PX 2.86E-02 + ANDERSON MIX: BETA= -3.380947605949E-02 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 9.06 TCPU 9.00 + + ALPHA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 15; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG 1.0000000E+00 AU + + BETA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 11; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 12; K 1; EIG 1.0000000E+00 AU + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 9.06 TCPU 9.01 + CHARGE NORMALIZATION FACTOR 0.99789407 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 3.98062546 + TOTAL ATOMIC SPINS : + 3.9806255 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 9.07 TCPU 9.01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 9.35 TCPU 9.29 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 10.16 TCPU 10.10 + NUMERICALLY INTEGRATED DENSITY 14.9903143265 11.0096882527 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10.30 TCPU 10.24 + CYC 7 ETOT(AU) -1.261868114337E+03 DETOT -1.33E-05 tst 2.93E-06 PX 3.79E-03 + ANDERSON MIX: BETA= -1.117786822668E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 10.30 TCPU 10.24 + + ALPHA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 15; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG 1.0000000E+00 AU + + BETA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 11; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 12; K 1; EIG 1.0000000E+00 AU + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 10.30 TCPU 10.24 + CHARGE NORMALIZATION FACTOR 0.99789407 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 3.98062546 + TOTAL ATOMIC SPINS : + 3.9806255 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 10.30 TCPU 10.24 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 10.59 TCPU 10.53 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 11.39 TCPU 11.33 + NUMERICALLY INTEGRATED DENSITY 14.9903143283 11.0096882522 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 11.53 TCPU 11.47 + CYC 8 ETOT(AU) -1.261868131626E+03 DETOT -1.73E-05 tst 8.10E-06 PX 6.03E-03 + ANDERSON MIX: BETA= 1.493375143761E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 11.53 TCPU 11.47 + + ALPHA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 15; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG 1.0000000E+00 AU + + BETA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 11; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 12; K 1; EIG 1.0000000E+00 AU + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 11.54 TCPU 11.48 + CHARGE NORMALIZATION FACTOR 0.99789407 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 3.98062546 + TOTAL ATOMIC SPINS : + 3.9806255 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 11.54 TCPU 11.48 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 11.82 TCPU 11.76 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 12.63 TCPU 12.57 + NUMERICALLY INTEGRATED DENSITY 14.9903143285 11.0096882519 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 12.77 TCPU 12.71 + CYC 9 ETOT(AU) -1.261868133954E+03 DETOT -2.33E-06 tst 1.74E-07 PX 7.16E-04 + ANDERSON MIX: BETA= -7.159662548487E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 12.77 TCPU 12.71 + + ALPHA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 15; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG 1.0000000E+00 AU + + BETA ELECTRONS + INSULATING STATE + TOP OF VALENCE BANDS - BAND 11; K 1; EIG -1.0000000E+00 AU + BOTTOM OF VIRTUAL BANDS - BAND 12; K 1; EIG 1.0000000E+00 AU + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 12.77 TCPU 12.71 + CHARGE NORMALIZATION FACTOR 0.99789407 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 3.98062546 + TOTAL ATOMIC SPINS : + 3.9806255 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 12.77 TCPU 12.71 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 13.06 TCPU 13.00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 13.86 TCPU 13.80 + NUMERICALLY INTEGRATED DENSITY 14.9903143303 11.0096882501 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 14.00 TCPU 13.94 + CYC 10 ETOT(AU) -1.261868146780E+03 DETOT -1.28E-05 tst 1.07E-05 PX 5.71E-03 + ANDERSON MIX: BETA= 1.166038322373E-02 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 14.00 TCPU 13.94 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.1264899E-02 (RES. CHARGE 9.06E-12;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 14.01 TCPU 13.95 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.47537401 + TOTAL ATOMIC SPINS : + 2.4753740 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 14.02 TCPU 13.95 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 14.30 TCPU 14.24 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 15.11 TCPU 15.05 + NUMERICALLY INTEGRATED DENSITY 14.2376881048 11.7623142746 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 15.24 TCPU 15.18 + CYC 11 ETOT(AU) -1.263604286501E+03 DETOT -1.74E+00 tst 5.48E-08 PX 7.70E-01 + ANDERSON MIX: BETA= 1.000037021201E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 15.25 TCPU 15.19 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.1258988E-02 (RES. CHARGE 1.58E-11;IT. 4) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 15.26 TCPU 15.20 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.47536246 + TOTAL ATOMIC SPINS : + 2.4753625 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 15.26 TCPU 15.20 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 15.55 TCPU 15.48 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 16.35 TCPU 16.29 + NUMERICALLY INTEGRATED DENSITY 14.2376823284 11.7623200509 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 16.49 TCPU 16.43 + CYC 12 ETOT(AU) -1.263604288287E+03 DETOT -1.79E-06 tst 6.73E-10 PX 3.49E-05 + ANDERSON MIX: BETA= -1.705229097236E+04 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 16.49 TCPU 16.43 + POSSIBLY CONDUCTING STATE - EFERMI(AU) 5.5544751E-02 (RES. CHARGE 4.76E-10;IT. 12) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 16.50 TCPU 16.44 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.30935515 + TOTAL ATOMIC SPINS : + 2.3093552 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 16.50 TCPU 16.44 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 16.79 TCPU 16.73 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 17.59 TCPU 17.53 + NUMERICALLY INTEGRATED DENSITY 14.1546789924 11.8453231505 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 17.73 TCPU 17.67 + CYC 13 ETOT(AU) -1.263538453359E+03 DETOT 6.58E-02 tst 4.56E-01 PX 5.29E-01 + ANDERSON MIX: BETA= -4.218674160704E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 17.73 TCPU 17.67 + POSSIBLY CONDUCTING STATE - EFERMI(AU) 1.0161144E-01 (RES. CHARGE 3.27E-08;IT. 10) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 17.74 TCPU 17.68 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.04914726 + TOTAL ATOMIC SPINS : + 2.0491473 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 17.75 TCPU 17.69 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 18.03 TCPU 17.97 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 18.84 TCPU 18.77 + NUMERICALLY INTEGRATED DENSITY 14.0245752155 11.9754270427 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 18.97 TCPU 18.91 + CYC 14 ETOT(AU) -1.263527351029E+03 DETOT 1.11E-02 tst 4.82E-03 PX 6.23E-02 + ANDERSON MIX: BETA= 4.341660321632E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 18.98 TCPU 18.91 + POSSIBLY CONDUCTING STATE - EFERMI(AU) 7.2807534E-02 (RES. CHARGE 9.94E-08;IT. 10) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 18.99 TCPU 18.93 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.18728442 + TOTAL ATOMIC SPINS : + 2.1872844 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 18.99 TCPU 18.93 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 19.27 TCPU 19.21 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 20.08 TCPU 20.02 + NUMERICALLY INTEGRATED DENSITY 14.0936437145 11.9063585228 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 20.22 TCPU 20.16 + CYC 15 ETOT(AU) -1.263543708189E+03 DETOT -1.64E-02 tst 6.01E-03 PX 3.69E-02 + ANDERSON MIX: BETA= -6.796948974137E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 20.22 TCPU 20.16 + POSSIBLY CONDUCTING STATE - EFERMI(AU) 5.5579484E-02 (RES. CHARGE 7.82E-08;IT. 10) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 20.23 TCPU 20.17 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.23736416 + TOTAL ATOMIC SPINS : + 2.2373642 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 20.23 TCPU 20.17 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 20.52 TCPU 20.46 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 21.32 TCPU 21.26 + NUMERICALLY INTEGRATED DENSITY 14.1186835221 11.8813187939 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 21.46 TCPU 21.40 + CYC 16 ETOT(AU) -1.263566434125E+03 DETOT -2.27E-02 tst 6.98E-03 PX 4.41E-02 + ANDERSON MIX: BETA= 8.677757591680E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 21.46 TCPU 21.40 + POSSIBLY CONDUCTING STATE - EFERMI(AU) 6.3931413E-02 (RES. CHARGE 5.29E-08;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 21.47 TCPU 21.41 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19005727 + TOTAL ATOMIC SPINS : + 2.1900573 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 21.48 TCPU 21.41 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 21.76 TCPU 21.70 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 22.57 TCPU 22.50 + NUMERICALLY INTEGRATED DENSITY 14.0950301128 11.9049721564 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 22.70 TCPU 22.64 + CYC 17 ETOT(AU) -1.263554716703E+03 DETOT 1.17E-02 tst 2.88E-03 PX 2.35E-02 + ANDERSON MIX: BETA= -1.526061566848E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 22.70 TCPU 22.64 + POSSIBLY CONDUCTING STATE - EFERMI(AU) 7.3723388E-02 (RES. CHARGE 5.78E-10;IT. 10) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 22.72 TCPU 22.66 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.06728104 + TOTAL ATOMIC SPINS : + 2.0672810 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 22.72 TCPU 22.66 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 23.01 TCPU 22.94 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 23.81 TCPU 23.75 + NUMERICALLY INTEGRATED DENSITY 14.0336420344 11.9663602364 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 23.95 TCPU 23.89 + CYC 18 ETOT(AU) -1.263547780069E+03 DETOT 6.94E-03 tst 1.07E-03 PX 2.66E-02 + ANDERSON MIX: BETA= 2.757425038902E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 23.95 TCPU 23.89 + POSSIBLY CONDUCTING STATE - EFERMI(AU) 5.2451475E-02 (RES. CHARGE 7.40E-10;IT. 10) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 23.96 TCPU 23.90 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.27682959 + TOTAL ATOMIC SPINS : + 2.2768296 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 23.96 TCPU 23.90 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 24.25 TCPU 24.19 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 25.05 TCPU 24.99 + NUMERICALLY INTEGRATED DENSITY 14.1384161988 11.8615861541 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 25.19 TCPU 25.13 + CYC 19 ETOT(AU) -1.263575698547E+03 DETOT -2.79E-02 tst 2.38E-02 PX 7.24E-02 + ANDERSON MIX: BETA= -2.497762815153E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 25.19 TCPU 25.13 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -7.0258593E-03 (RES. CHARGE 2.78E-08;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 25.20 TCPU 25.14 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.37372227 + TOTAL ATOMIC SPINS : + 2.3737223 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 25.21 TCPU 25.14 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 25.49 TCPU 25.43 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 26.30 TCPU 26.23 + NUMERICALLY INTEGRATED DENSITY 14.1868622667 11.8131402386 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 26.43 TCPU 26.37 + CYC 20 ETOT(AU) -1.263613575362E+03 DETOT -3.79E-02 tst 7.16E-01 PX 4.23E-01 + ANDERSON MIX: BETA= 1.608312349539E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26.44 TCPU 26.37 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.3187094E-03 (RES. CHARGE 9.92E-10;IT. 10) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26.45 TCPU 26.39 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.32353518 + TOTAL ATOMIC SPINS : + 2.3235352 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 26.45 TCPU 26.39 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 26.73 TCPU 26.67 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 27.54 TCPU 27.48 + NUMERICALLY INTEGRATED DENSITY 14.1617687592 11.8382337314 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 27.68 TCPU 27.61 + CYC 21 ETOT(AU) -1.263615440829E+03 DETOT -1.87E-03 tst 3.20E-03 PX 6.29E-02 + ANDERSON MIX: BETA= 1.955478706180E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27.68 TCPU 27.62 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -7.8529841E-03 (RES. CHARGE 6.91E-09;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27.69 TCPU 27.63 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.30452637 + TOTAL ATOMIC SPINS : + 2.3045264 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 27.69 TCPU 27.63 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 27.98 TCPU 27.91 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 28.78 TCPU 28.72 + NUMERICALLY INTEGRATED DENSITY 14.1522643410 11.8477381455 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 28.92 TCPU 28.85 + CYC 22 ETOT(AU) -1.263616320639E+03 DETOT -8.80E-04 tst 7.63E-05 PX 3.54E-02 + ANDERSON MIX: BETA= -2.654123274850E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28.92 TCPU 28.86 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.1898259E-02 (RES. CHARGE 9.94E-09;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28.93 TCPU 28.87 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.27961219 + TOTAL ATOMIC SPINS : + 2.2796122 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 28.93 TCPU 28.87 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 29.22 TCPU 29.16 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 30.02 TCPU 29.96 + NUMERICALLY INTEGRATED DENSITY 14.1398072464 11.8601952387 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 30.16 TCPU 30.10 + CYC 23 ETOT(AU) -1.263617082851E+03 DETOT -7.62E-04 tst 1.85E-05 PX 3.84E-02 + ANDERSON MIX: BETA= -1.172564647609E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30.16 TCPU 30.10 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.7375850E-02 (RES. CHARGE 3.10E-08;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30.17 TCPU 30.11 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.24213055 + TOTAL ATOMIC SPINS : + 2.2421306 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 30.18 TCPU 30.11 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 30.46 TCPU 30.40 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 31.26 TCPU 31.20 + NUMERICALLY INTEGRATED DENSITY 14.1210664295 11.8789360576 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 31.40 TCPU 31.34 + CYC 24 ETOT(AU) -1.263617913376E+03 DETOT -8.31E-04 tst 3.16E-05 PX 6.73E-02 + ANDERSON MIX: BETA= -8.279987724410E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 31.40 TCPU 31.34 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.1490353E-02 (RES. CHARGE 3.09E-08;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 31.41 TCPU 31.35 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.21109058 + TOTAL ATOMIC SPINS : + 2.2110906 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 31.42 TCPU 31.35 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 31.70 TCPU 31.64 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 32.51 TCPU 32.44 + NUMERICALLY INTEGRATED DENSITY 14.1055464431 11.8944560479 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 32.64 TCPU 32.58 + CYC 25 ETOT(AU) -1.263618267628E+03 DETOT -3.54E-04 tst 2.55E-05 PX 4.98E-02 + ANDERSON MIX: BETA= -5.183213756068E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 32.65 TCPU 32.58 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.3339576E-02 (RES. CHARGE 1.32E-08;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 32.66 TCPU 32.59 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19593194 + TOTAL ATOMIC SPINS : + 2.1959319 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 32.66 TCPU 32.60 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 32.94 TCPU 32.88 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 33.75 TCPU 33.69 + NUMERICALLY INTEGRATED DENSITY 14.0979671211 11.9020353710 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 33.88 TCPU 33.82 + CYC 26 ETOT(AU) -1.263618320648E+03 DETOT -5.30E-05 tst 4.99E-06 PX 2.79E-02 + ANDERSON MIX: BETA= 5.371091318403E-02 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 33.89 TCPU 33.82 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.3069464E-02 (RES. CHARGE 5.30E-08;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 33.90 TCPU 33.84 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19628672 + TOTAL ATOMIC SPINS : + 2.1962867 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 33.90 TCPU 33.84 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 34.19 TCPU 34.12 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 34.99 TCPU 34.93 + NUMERICALLY INTEGRATED DENSITY 14.0981445147 11.9018579769 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 35.13 TCPU 35.06 + CYC 27 ETOT(AU) -1.263618324129E+03 DETOT -3.48E-06 tst 2.35E-07 PX 1.26E-03 + ANDERSON MIX: BETA= -1.640078542441E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 35.13 TCPU 35.07 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2866013E-02 (RES. CHARGE 3.89E-08;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 35.14 TCPU 35.08 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19597004 + TOTAL ATOMIC SPINS : + 2.1959700 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 35.14 TCPU 35.08 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 35.43 TCPU 35.37 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 36.23 TCPU 36.17 + NUMERICALLY INTEGRATED DENSITY 14.0979861764 11.9020163149 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 36.37 TCPU 36.31 + CYC 28 ETOT(AU) -1.263618326232E+03 DETOT -2.10E-06 tst 2.09E-07 PX 1.04E-03 + ANDERSON MIX: BETA= -1.670920354939E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 36.37 TCPU 36.31 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2436661E-02 (RES. CHARGE 8.05E-08;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 36.39 TCPU 36.32 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19521045 + TOTAL ATOMIC SPINS : + 2.1952104 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 36.39 TCPU 36.32 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 36.67 TCPU 36.61 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 37.48 TCPU 37.41 + NUMERICALLY INTEGRATED DENSITY 14.0976063800 11.9023961109 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 37.61 TCPU 37.55 + CYC 29 ETOT(AU) -1.263618331802E+03 DETOT -5.57E-06 tst 1.17E-06 PX 2.18E-03 + ANDERSON MIX: BETA= -8.667724796938E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 37.62 TCPU 37.55 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2072926E-02 (RES. CHARGE 6.49E-08;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 37.63 TCPU 37.56 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19444854 + TOTAL ATOMIC SPINS : + 2.1944485 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 37.63 TCPU 37.57 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 37.91 TCPU 37.85 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 38.72 TCPU 38.66 + NUMERICALLY INTEGRATED DENSITY 14.0972254275 11.9027770631 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 38.86 TCPU 38.79 + CYC 30 ETOT(AU) -1.263618334061E+03 DETOT -2.26E-06 tst 1.36E-06 PX 1.96E-03 + ANDERSON MIX: BETA= -3.068614592666E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 38.86 TCPU 38.79 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2002256E-02 (RES. CHARGE 1.20E-08;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 38.87 TCPU 38.81 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19415701 + TOTAL ATOMIC SPINS : + 2.1941570 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 38.87 TCPU 38.81 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 39.16 TCPU 39.09 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 39.96 TCPU 39.90 + NUMERICALLY INTEGRATED DENSITY 14.0970796638 11.9029228266 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 40.10 TCPU 40.04 + CYC 31 ETOT(AU) -1.263618333390E+03 DETOT 6.72E-07 tst 2.89E-07 PX 5.95E-04 + ANDERSON MIX: BETA= -7.110062375623E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 40.10 TCPU 40.04 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2001571E-02 (RES. CHARGE 8.66E-09;IT. 6) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 40.11 TCPU 40.05 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19392862 + TOTAL ATOMIC SPINS : + 2.1939286 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 40.11 TCPU 40.05 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 40.40 TCPU 40.34 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 41.20 TCPU 41.14 + NUMERICALLY INTEGRATED DENSITY 14.0969654684 11.9030370218 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 41.34 TCPU 41.28 + CYC 32 ETOT(AU) -1.263618334001E+03 DETOT -6.11E-07 tst 2.61E-07 PX 3.66E-04 + ANDERSON MIX: BETA= -8.324158057547E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 41.34 TCPU 41.28 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2042480E-02 (RES. CHARGE 7.28E-12;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 41.36 TCPU 41.29 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19374800 + TOTAL ATOMIC SPINS : + 2.1937480 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 41.36 TCPU 41.29 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 41.64 TCPU 41.58 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 42.45 TCPU 42.38 + NUMERICALLY INTEGRATED DENSITY 14.0968751576 11.9031273323 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 42.58 TCPU 42.52 + CYC 33 ETOT(AU) -1.263618334378E+03 DETOT -3.77E-07 tst 2.50E-07 PX 2.17E-04 + ANDERSON MIX: BETA= -8.083559029540E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 42.59 TCPU 42.52 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2101625E-02 (RES. CHARGE 1.54E-11;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 42.60 TCPU 42.53 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19363170 + TOTAL ATOMIC SPINS : + 2.1936317 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 42.60 TCPU 42.54 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 42.89 TCPU 42.82 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 43.69 TCPU 43.63 + NUMERICALLY INTEGRATED DENSITY 14.0968170095 11.9031854802 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 43.83 TCPU 43.76 + CYC 34 ETOT(AU) -1.263618334891E+03 DETOT -5.13E-07 tst 1.85E-07 PX 1.41E-04 + ANDERSON MIX: BETA= -4.332257149280E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 43.83 TCPU 43.76 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2142483E-02 (RES. CHARGE 7.40E-12;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 43.84 TCPU 43.78 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19361381 + TOTAL ATOMIC SPINS : + 2.1936138 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 43.84 TCPU 43.78 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 44.13 TCPU 44.06 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 44.93 TCPU 44.87 + NUMERICALLY INTEGRATED DENSITY 14.0968080652 11.9031944244 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 45.07 TCPU 45.00 + CYC 35 ETOT(AU) -1.263618335174E+03 DETOT -2.83E-07 tst 3.61E-08 PX 5.33E-05 + ANDERSON MIX: BETA= -6.449900981338E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 45.07 TCPU 45.00 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2175703E-02 (RES. CHARGE 4.91E-12;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 45.08 TCPU 45.02 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19363107 + TOTAL ATOMIC SPINS : + 2.1936311 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 45.08 TCPU 45.02 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 45.37 TCPU 45.30 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 46.17 TCPU 46.11 + NUMERICALLY INTEGRATED DENSITY 14.0968166940 11.9031857955 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 46.31 TCPU 46.24 + CYC 36 ETOT(AU) -1.263618335404E+03 DETOT -2.30E-07 tst 1.25E-08 PX 9.98E-05 + ANDERSON MIX: BETA= -5.714339316103E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 46.31 TCPU 46.25 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2196547E-02 (RES. CHARGE 1.94E-12;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 46.32 TCPU 46.26 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19366335 + TOTAL ATOMIC SPINS : + 2.1936634 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 46.32 TCPU 46.26 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 46.61 TCPU 46.55 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 47.41 TCPU 47.35 + NUMERICALLY INTEGRATED DENSITY 14.0968328332 11.9031696562 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 47.55 TCPU 47.49 + CYC 37 ETOT(AU) -1.263618335564E+03 DETOT -1.60E-07 tst 2.13E-09 PX 1.02E-04 + ANDERSON MIX: BETA= -1.059220809846E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 47.55 TCPU 47.49 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2215902E-02 (RES. CHARGE 1.68E-12;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 47.57 TCPU 47.50 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19371077 + TOTAL ATOMIC SPINS : + 2.1937108 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 47.57 TCPU 47.50 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 47.85 TCPU 47.79 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 48.66 TCPU 48.59 + NUMERICALLY INTEGRATED DENSITY 14.0968565448 11.9031459446 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 48.79 TCPU 48.73 + CYC 38 ETOT(AU) -1.263618335732E+03 DETOT -1.68E-07 tst 8.97E-10 PX 1.27E-04 + ANDERSON MIX: BETA= -7.504361300132E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 48.80 TCPU 48.73 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2225429E-02 (RES. CHARGE 4.05E-13;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 48.81 TCPU 48.74 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19375181 + TOTAL ATOMIC SPINS : + 2.1937518 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 48.81 TCPU 48.74 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 49.10 TCPU 49.03 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 49.90 TCPU 49.83 + NUMERICALLY INTEGRATED DENSITY 14.0968770625 11.9031254269 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 50.03 TCPU 49.97 + CYC 39 ETOT(AU) -1.263618335837E+03 DETOT -1.05E-07 tst 5.40E-10 PX 9.55E-05 + ANDERSON MIX: BETA= -1.013388933049E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 50.04 TCPU 49.97 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2229160E-02 (RES. CHARGE 6.75E-14;IT. 8) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 50.05 TCPU 49.98 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19379146 + TOTAL ATOMIC SPINS : + 2.1937915 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 50.05 TCPU 49.99 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 50.34 TCPU 50.27 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 51.14 TCPU 51.08 + NUMERICALLY INTEGRATED DENSITY 14.0968968876 11.9031056019 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 51.28 TCPU 51.21 + CYC 40 ETOT(AU) -1.263618335908E+03 DETOT -7.11E-08 tst 6.51E-10 PX 8.18E-05 + ANDERSON MIX: BETA= -6.758354216329E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 51.28 TCPU 51.21 + POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.2226373E-02 (RES. CHARGE 3.49E-08;IT. 6) + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 51.29 TCPU 51.23 + CHARGE NORMALIZATION FACTOR 1.00000000 + TOTAL ATOMIC CHARGES: + 26.0000000 + SUMMED SPIN DENSITY 2.19381258 + TOTAL ATOMIC SPINS : + 2.1938126 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 51.29 TCPU 51.23 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX2 TELAPSE 51.58 TCPU 51.51 + +++ ENERGIES IN A.U. +++ + ::: EXT EL-POLE -6.0243273307312E+02 + ::: EXT EL-SPHEROPOLE 9.9000812459020E+00 + ::: BIELET ZONE E-E 9.1598401659713E+02 + ::: TOTAL E-E 3.2345136476991E+02 + ::: TOTAL E-N + N-E -2.5778142852151E+03 + ::: TOTAL N-N -2.2711800436465E+02 + ::: KINETIC ENERGY 1.2627969620702E+03 + ::: PSEUDO TOTAL ENERGY -1.2186839627396E+03 + ::: VIRIAL COEFFICIENT 1.0177768843151E+00 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 52.38 TCPU 52.32 + NUMERICALLY INTEGRATED DENSITY 14.0969074460 11.9030950435 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 52.52 TCPU 52.45 + CYC 41 ETOT(AU) -1.263618336919E+03 DETOT -1.01E-06 tst 1.25E-09 PX 8.18E-05 + + == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -1.2636183369195E+03 CYCLES 41 + + + ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.20000+(BECKE EXCH)*0.80000+PWGGA CORR + + FINITE TEMPERATURE DFT CALCULATION + TEMPERATURE (T) 8.000000000000E-03 HARTREE + ENERGY (E) -1.263618336919E+03 + FREE ENERGY (F) -1.263620424773E+03 + ELECTRON ENTROPY (S) 2.609816481868E-01 + (E(T)+F(T))/2 (E0) -1.263619380846E+03 + + + TOTAL ENERGY(DFT)(AU)( 41) -1.2636193808460E+03 DE-1.0E-06 tester 1.2E-09 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 52.52 TCPU 52.45 + WARNING **** SCF **** GRADIENT NOT FULLY IMPLEMENTED FOR CONDUCTING SYSTEMS + + ******************************************************************************* + * FORCE CALCULATION * + ******************************************************************************* + + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 53.92 TCPU 53.85 + INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 905328 + INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 79400 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 56.53 TCPU 56.46 + + CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL) + ATOM X Y Z + 1 26 -4.207258161179E-30 0.000000000000E+00 -4.207258161179E-30 + + RESULTANT FORCE -4.207258161179E-30 0.000000000000E+00 -4.207258161179E-30 + + ATOMIC PART + + THERE ARE NO SYMMETRY ALLOWED DIRECTIONS + + CELL PART + + GRADIENT WITH RESPECT TO THE CELL PARAMETER IN HARTREE/BOHR +ORDER: -D/DA1X, -D/DA1Y, -D/DA1Z + -D/DA2X, -D/DA2Y, -D/DA2Z + -D/DA3X, -D/DA3Y, -D/DA3Z + 0.161028173365E-14 -0.490145226263E-01 -0.490145226263E-01 + -0.490145226263E-01 -0.141470917366E-15 -0.490145226263E-01 + -0.490145226263E-01 -0.490145226263E-01 -0.190286261990E-15 + +STRESS TENSOR, IN HARTREE/BOHR^3: +ORDER: 11 12 13 + 21 22 23 + 31 32 33 + 0.334198627822E-02 -0.176110643868E-15 0.663909173311E-16 + 0.489196232966E-17 0.334198627822E-02 0.489196232966E-17 + 0.648720055228E-17 0.648720055228E-17 0.334198627822E-02 + +PRESSURE FROM THE STRESS TENSOR, +IN HARTREE/BOHR^3: -0.33420E-02 +PRESSURE IN GIGAPASCAL: -0.9832E+02 +CONVERSION FACTOR: 1 HARTREE/BOHR^3= 29421 GIGAPASCAL +WHEN USING VALUES FOR BOHR RADIUS AND HARTREE +FROM IUPAC WEBSITE, APRIL 2009 +ENTHALPY: -1.2638848412998E+03 + + SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE) + + 1 -4.5979099E-01 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA_C TELAPSE 64.27 TCPU 64.20 + INFORMATION **** optc001 **** GEOMETRY OUTPUT FILE + CLASSICAL MODEL (SCHLEGEL) USED AS INITIAL HESSIAN MATRIX + REFERENCE GEOMETRY DEFINED + + MAX GRADIENT 0.459791 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.459791 THRESHOLD 0.000300 CONVERGED NO + + GRADIENT NORM 0.459791 GRADIENT THRESHOLD 0.500000 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 7.942 + + INITIAL TRUST RADIUS 0.5000000000E+00 + + PREDICTED ENERGY CHANGE -0.133E-01 + + INITIAL DISPLACEMENTS + -0.057893 + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 64.27 TCPU 64.21 + + OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPT + + STARTING GEOMETRY OPTIMIZATION - INFORMATION ON SCF MOVED TO SCFOUT.LOG + GEOMETRY OPTIMIZATION INFORMATION STORED IN OPTINFO.DAT + + OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPT + ******************************************************************************* + CELL OPTIMIZATION - POINT 2 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 6/0 VOLUME= 10.629338 - DENSITY 8.738 g/cm^3 + A B C ALPHA BETA GAMMA + 2.39906878 2.39906878 2.39906878 109.471221 109.471221 109.471221 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 1 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL + 0.0000 1.0000 1.0000 1.0000 0.0000 1.0000 1.0000 1.0000 0.0000 + + ******************************************************************************* + CRYSTALLOGRAPHIC CELL (VOLUME= 21.25867535) + A B C ALPHA BETA GAMMA + 2.77020601 2.77020601 2.77020601 90.000000 90.000000 90.000000 + + COORDINATES IN THE CRYSTALLOGRAPHIC CELL + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 65) -1.2636445690072E+03 DE (AU) -2.519E-02 + + UPDATED TRUST RADIUS 0.100E+01 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 -3.7670275E-01 + + GRADIENT NORM 0.376703 GRADIENT THRESHOLD 0.500000 + + I NORM. DIRECT. -DISPLACEMENT TO CURRENT POINT + 1 1.00000E+00 5.78926E-02 + DISPLACEMENT ENERGY ENERGY GAIN + 0.057893 -1.2636445690E+03 2.5188161164E-02 + GRADIENT AT PREVIOUS POINT AT CURRENT POINT + NORM 4.59790993353E-01 3.76702754871E-01 + PROJ. ON DIRECTION 4.59790993353E-01 3.76702754871E-01 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 1.435 + + PREDICTED ENERGY CHANGE -0.494E-01 + GRADIENT INFORMATIONS AT -- PREDICTED POINT WRT CURR.POINT + I PREV.POINT CURR.POINT PRED.POINT NEW COORD. + 1 0.4598 0.3767 0.0000 -0.2625 + + MAX GRADIENT 0.376703 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.376703 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.262471 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.262471 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 157.94 TCPU 157.85 + ******************************************************************************* + CELL OPTIMIZATION - POINT 3 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 6/0 VOLUME= 6.492374 - DENSITY 14.306 g/cm^3 + A B C ALPHA BETA GAMMA + 2.03551887 2.03551887 2.03551887 109.471221 109.471221 109.471221 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 1 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL + 0.0000 1.0000 1.0000 1.0000 0.0000 1.0000 1.0000 1.0000 0.0000 + + ******************************************************************************* + CRYSTALLOGRAPHIC CELL (VOLUME= 12.98474732) + A B C ALPHA BETA GAMMA + 2.35041473 2.35041473 2.35041473 90.000000 90.000000 90.000000 + + COORDINATES IN THE CRYSTALLOGRAPHIC CELL + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 62) -1.2635848041044E+03 DE (AU) 5.976E-02 + + UPDATED TRUST RADIUS 0.656E-01 + ENERGY CHANGE > 0: STEP REJECTED. + RETRY WITH A NEW STEP. + + EIGENVALUES OF THE ESTIMATED HESSIAN + 1.435 + NEWTON STEP ( 0.2624713868E+00) EXCEEDS TRUST RADIUS ( 0.6561784670E-01) + LEVEL SHIFT -0.4305643668E+01 + + PREDICTED ENERGY CHANGE -0.216E-01 + GRADIENT INFORMATIONS AT -- PREDICTED POINT WRT CURR.POINT + I PREV.POINT CURR.POINT PRED.POINT NEW COORD. + 1 0.3767 0.3767 0.0000 -0.0656 + + MAX GRADIENT 0.376703 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.376703 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.065618 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.065618 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 235.83 TCPU 235.71 + ******************************************************************************* + CELL OPTIMIZATION - POINT 4 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 6/0 VOLUME= 9.466466 - DENSITY 9.812 g/cm^3 + A B C ALPHA BETA GAMMA + 2.30818130 2.30818130 2.30818130 109.471221 109.471221 109.471221 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 1 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL + 0.0000 1.0000 1.0000 1.0000 0.0000 1.0000 1.0000 1.0000 0.0000 + + ******************************************************************************* + CRYSTALLOGRAPHIC CELL (VOLUME= 18.93293129) + A B C ALPHA BETA GAMMA + 2.66525819 2.66525819 2.66525819 90.000000 90.000000 90.000000 + + COORDINATES IN THE CRYSTALLOGRAPHIC CELL + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 32) -1.2636639497374E+03 DE (AU) -1.938E-02 + + UPDATED TRUST RADIUS 0.131E+00 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 -1.8944427E-01 + + GRADIENT NORM 0.189444 GRADIENT THRESHOLD 0.500000 + + I NORM. DIRECT. -DISPLACEMENT TO CURRENT POINT + 1 1.00000E+00 6.56178E-02 + DISPLACEMENT ENERGY ENERGY GAIN + 0.065618 -1.2636639497E+03 1.9380730233E-02 + GRADIENT AT PREVIOUS POINT AT CURRENT POINT + NORM 3.76702754871E-01 1.89444270535E-01 + PROJ. ON DIRECTION 3.76702754871E-01 1.89444270535E-01 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 2.854 + + PREDICTED ENERGY CHANGE -0.629E-02 + GRADIENT INFORMATIONS AT -- PREDICTED POINT WRT CURR.POINT + I PREV.POINT CURR.POINT PRED.POINT NEW COORD. + 1 0.3767 0.1894 0.0000 -0.0664 + + MAX GRADIENT 0.189444 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.189444 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.066384 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.066384 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 288.38 TCPU 288.25 + ******************************************************************************* + CELL OPTIMIZATION - POINT 5 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 6/0 VOLUME= 8.419195 - DENSITY 11.032 g/cm^3 + A B C ALPHA BETA GAMMA + 2.21971635 2.21971635 2.21971635 109.471221 109.471221 109.471221 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 1 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL + 0.0000 1.0000 1.0000 1.0000 0.0000 1.0000 1.0000 1.0000 0.0000 + + ******************************************************************************* + CRYSTALLOGRAPHIC CELL (VOLUME= 16.83838933) + A B C ALPHA BETA GAMMA + 2.56310766 2.56310766 2.56310766 90.000000 90.000000 90.000000 + + COORDINATES IN THE CRYSTALLOGRAPHIC CELL + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 43) -1.2636670124092E+03 DE (AU) -3.063E-03 + + UPDATED TRUST RADIUS 0.131E+00 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 1.0279201E-01 + + GRADIENT NORM 0.102792 GRADIENT THRESHOLD 0.500000 + + I NORM. DIRECT. -DISPLACEMENT TO CURRENT POINT + 1 1.00000E+00 6.63838E-02 + DISPLACEMENT ENERGY ENERGY GAIN + 0.066384 -1.2636670124E+03 3.0626717917E-03 + GRADIENT AT PREVIOUS POINT AT CURRENT POINT + NORM 1.89444270535E-01 1.02792009604E-01 + PROJ. ON DIRECTION 1.89444270535E-01 -1.02792009604E-01 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 4.402 + + PREDICTED ENERGY CHANGE -0.120E-02 + GRADIENT INFORMATIONS AT -- PREDICTED POINT WRT CURR.POINT + I PREV.POINT CURR.POINT PRED.POINT NEW COORD. + 1 0.1894 -0.1028 0.0000 0.0234 + + MAX GRADIENT 0.102792 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.102792 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.023350 THRESHOLD 0.001800 CONVERGED NO + RMS DISPLAC. 0.023350 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 354.48 TCPU 354.33 + ******************************************************************************* + CELL OPTIMIZATION - POINT 6 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 6/0 VOLUME= 8.764307 - DENSITY 10.598 g/cm^3 + A B C ALPHA BETA GAMMA + 2.24964065 2.24964065 2.24964065 109.471221 109.471221 109.471221 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 1 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL + 0.0000 1.0000 1.0000 1.0000 0.0000 1.0000 1.0000 1.0000 0.0000 + + ******************************************************************************* + CRYSTALLOGRAPHIC CELL (VOLUME= 17.52861321) + A B C ALPHA BETA GAMMA + 2.59766127 2.59766127 2.59766127 90.000000 90.000000 90.000000 + + COORDINATES IN THE CRYSTALLOGRAPHIC CELL + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + + TOTAL ENERGY(DFT)(AU)( 41) -1.2636682731664E+03 DE (AU) -1.261E-03 + + UPDATED TRUST RADIUS 0.262E+00 + + SYMMETRY ALLOWED FORCES (COORDINATE, FORCE) + + 1 -7.6901072E-03 + + GRADIENT NORM 0.007690 GRADIENT THRESHOLD 0.500000 + + I NORM. DIRECT. -DISPLACEMENT TO CURRENT POINT + 1 -1.00000E+00 -2.33500E-02 + DISPLACEMENT ENERGY ENERGY GAIN + 0.023350 -1.2636682732E+03 1.2607571807E-03 + GRADIENT AT PREVIOUS POINT AT CURRENT POINT + NORM 1.02792009604E-01 7.69010723400E-03 + PROJ. ON DIRECTION 1.02792009604E-01 -7.69010723400E-03 + + EIGENVALUES OF THE ESTIMATED HESSIAN + 4.732 + + PREDICTED ENERGY CHANGE -0.625E-05 + GRADIENT INFORMATIONS AT -- PREDICTED POINT WRT CURR.POINT + I PREV.POINT CURR.POINT PRED.POINT NEW COORD. + 1 -0.1028 0.0077 0.0000 -0.0016 + + MAX GRADIENT 0.007690 THRESHOLD 0.000450 CONVERGED NO + RMS GRADIENT 0.007690 THRESHOLD 0.000300 CONVERGED NO + MAX DISPLAC. 0.001625 THRESHOLD 0.001800 CONVERGED YES + RMS DISPLAC. 0.001625 THRESHOLD 0.001200 CONVERGED NO + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT OPTI TELAPSE 418.18 TCPU 418.01 + ******************************************************************************* + CELL OPTIMIZATION - POINT 7 + ******************************************************************************* + LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM + PRIMITIVE CELL - CENTRING CODE 6/0 VOLUME= 8.739658 - DENSITY 10.628 g/cm^3 + A B C ALPHA BETA GAMMA + 2.24752969 2.24752969 2.24752969 109.471221 109.471221 109.471221 + ******************************************************************************* + ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 1 + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL + 0.0000 1.0000 1.0000 1.0000 0.0000 1.0000 1.0000 1.0000 0.0000 + + ******************************************************************************* + CRYSTALLOGRAPHIC CELL (VOLUME= 17.47931533) + A B C ALPHA BETA GAMMA + 2.59522374 2.59522374 2.59522374 90.000000 90.000000 90.000000 + + COORDINATES IN THE CRYSTALLOGRAPHIC CELL + ATOM X/A Y/B Z/C + ******************************************************************************* + 1 T 26 FE 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + + T = ATOM BELONGING TO THE ASYMMETRIC UNIT + INFORMATION **** OPTGEOM **** WF DATA SAVED IN FORT.9 + ERROR **** OPTGEOM **** SCF FAILED - OPTGEOM STOP + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT ERR TELAPSE 916.29 TCPU 913.96 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 14 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 15 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 +application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10 +rank 14 in job 1 cx1-136-14-2_40012 caused collective abort of all ranks + exit status of rank 14: return code 1 +rank 11 in job 1 cx1-136-14-2_40012 caused collective abort of all ranks + exit status of rank 11: return code 1 +rank 8 in job 1 cx1-136-14-2_40012 caused collective abort of all ranks + exit status of rank 8: return code 1 +rank 7 in job 1 cx1-136-14-2_40012 caused collective abort of all ranks + exit status of rank 7: return code 1 +rank 6 in job 1 cx1-136-14-2_40012 caused collective abort of all ranks + exit status of rank 6: return code 1 +rank 3 in job 1 cx1-136-14-2_40012 caused collective abort of all ranks + exit status of rank 3: return code 1 +rank 1 in job 1 cx1-136-14-2_40012 caused collective abort of all ranks + exit status of rank 1: return code 1 +Sun 24 Sep 02:08:04 BST 2017 +Disk usage:total 5240 +-rw------- 1 cjs14 hpc-users 0 Sep 24 01:52 dffit3.dat +-rw------- 1 cjs14 hpc-users 1045 Sep 24 01:59 FORCES.DAT +-rw------- 1 cjs14 hpc-users 23248 Sep 24 02:07 fort.10.pe00 +... +6 /var/tmp/pbs.224800.cx1/bcc_iron_9080/ +Filesystem 1K-blocks Used Available Use% Mounted on +fs13:/export131 13970974720 10536988672 3433986048 76% /export131 +/dev/sda8 706520064 1251660 705268404 1% /tmp + +TEMPORARY SAVED (in /export101/work/cjs14/bulk_iron_opt2/crystal/new/1172_Heifets_008_k9_B3PW_4) +fort.9 bcc_iron.f9 341544 Sep 24 02:08 +fort.20 bcc_iron.f20 341544 Sep 24 02:08 +fort.33 bcc_iron.xyz 1011 Sep 24 02:08 +SCFOUT.LOG bcc_iron.SCFLOG 635036 Sep 24 02:08 +OPTINFO.DAT bcc_iron.OPTINFO 52190 Sep 24 02:08 + +file opt files saved as /export101/work/cjs14/bulk_iron_opt2/crystal/new/1172_Heifets_008_k9_B3PW_4/bcc_iron.optstory/optc001 /export101/work/cjs14/bulk_iron_opt2/crystal/new/1172_Heifets_008_k9_B3PW_4/bcc_iron.optstory/optc002 /export101/work/cjs14/bulk_iron_opt2/crystal/new/1172_Heifets_008_k9_B3PW_4/bcc_iron.optstory/optc004 /export101/work/cjs14/bulk_iron_opt2/crystal/new/1172_Heifets_008_k9_B3PW_4/bcc_iron.optstory/optc005 /export101/work/cjs14/bulk_iron_opt2/crystal/new/1172_Heifets_008_k9_B3PW_4/bcc_iron.optstory/optc006 +/var/tmp/pbs.224800.cx1/bcc_iron_9080 removed diff --git a/aiida_crystal17/tests/utils.py b/aiida_crystal17/tests/utils.py index 53e8ff5..e2e99d8 100644 --- a/aiida_crystal17/tests/utils.py +++ b/aiida_crystal17/tests/utils.py @@ -216,7 +216,7 @@ def get_calc_cls(entry_point_name): return CalculationFactory(entry_point_name) def generate_calcjob_node(self, entry_point_name, retrieved, - computer_name='localhost', attributes=None): + computer_name='localhost', options=None): """Fixture to generate a mock `CalcJobNode` for testing parsers. Parameters @@ -227,8 +227,8 @@ def generate_calcjob_node(self, entry_point_name, retrieved, containing the file(s) to be parsed computer_name : str used to get or create a ``Computer``, by default 'localhost' - attributes : None or dict - any additional attributes to set on the node + options : None or dict + any additional metadata options to set on the node Returns ------- @@ -254,8 +254,8 @@ def generate_calcjob_node(self, entry_point_name, retrieved, 'num_mpiprocs_per_machine': 1}) node.set_option('max_wallclock_seconds', 1800) - if attributes: - node.set_attributes(attributes) + if options: + node.set_options(options) node.store() diff --git a/aiida_crystal17/validation/symmetry.schema.json b/aiida_crystal17/validation/symmetry.schema.json index e3e643f..2bc65d8 100644 --- a/aiida_crystal17/validation/symmetry.schema.json +++ b/aiida_crystal17/validation/symmetry.schema.json @@ -35,6 +35,13 @@ "type": "string", "enum": ["fractional", "cartesian"] }, + "equivalent_sites": { + "description": "mapping table to equivalent atomic sites", + "type": "array", + "items": { + "type": "integer" + } + }, "computation": { "description": "details of the computation", "type": "object" diff --git a/aiida_crystal17/workflows/symmetrise_3d_struct.py b/aiida_crystal17/workflows/symmetrise_3d_struct.py index a103fad..c854722 100644 --- a/aiida_crystal17/workflows/symmetrise_3d_struct.py +++ b/aiida_crystal17/workflows/symmetrise_3d_struct.py @@ -1,5 +1,4 @@ """a work flow to symmetrise a structure and compute the symmetry operations""" -from aiida.common.exceptions import ValidationError from aiida.plugins import DataFactory from aiida.engine import WorkChain, calcfunction from aiida_crystal17.symmetry import ( @@ -61,7 +60,8 @@ class Symmetrise3DStructure(WorkChain): @classmethod def define(cls, spec): super(Symmetrise3DStructure, cls).define(spec) - spec.input("structure", valid_type=StructureData, required=True) + spec.input("structure", valid_type=StructureData, required=False) + spec.input("cif", valid_type=DataFactory("cif"), required=False) spec.input("symprec", valid_type=Float, required=True, serializer=lambda x: Float(x), help=("Length tolerance for symmetry finding: " @@ -82,22 +82,51 @@ def define(cls, spec): spec.input("compute.idealize", valid_type=bool, default=False, help=("whether to remove distortions of the unit cell's atomic positions, " "using obtained symmetry operations")) - spec.outline(cls.validate, cls.compute) + + spec.outline( + cls.validate_inputs, + cls.compute + ) + spec.output("symmetry", valid_type=SymmetryData, required=True) spec.output("structure", valid_type=StructureData, required=False) - def validate(self): - # only allow 3d structures - if not all(self.inputs.structure.pbc): - raise ValidationError( - "the structure must be 3D (i.e. have all dimensions pbc=True)") + spec.exit_code(300, 'ERROR_INVALID_INPUT_RESOURCES', + message='one of either a structure or cif input must be supplied') + spec.exit_code(301, 'ERROR_NON_3D_STRUCTURE', + message='the supplied structure must be 3D (i.e. have all dimensions pbc=True)"') + spec.exit_code(302, 'ERROR_SYMMETRY_SETTINGS', + message='symprec/angle_tolerance must be greater than 0.0') + spec.exit_code(303, 'ERROR_COMPUTE_OPTIONS', + message='idealize can only be used when standardize=True') + + def validate_inputs(self): + + if 'structure' in self.inputs: + if 'cif' in self.inputs: + return self.exit_codes.ERROR_INVALID_INPUT_RESOURCES + self.ctx.structure = self.inputs.structure + elif 'cif' in self.inputs: + self.ctx.structure = self.inputs.cif.get_structure(converter="ase") + else: + return self.exit_codes.ERROR_INVALID_INPUT_RESOURCES + + if not all(self.ctx.structure.pbc): + return self.exit_codes.ERROR_NON_3D_STRUCTURE if not self.inputs.symprec > 0.0: - raise ValidationError("symprec must be greater than 0.0") + return self.exit_codes.ERROR_SYMMETRY_SETTINGS + + if "angle_tolerance" in self.inputs: + if not self.inputs.angle_tolerance > 0.0: + return self.exit_codes.ERROR_SYMMETRY_SETTINGS + + if self.inputs.compute.idealize and not self.inputs.compute.standardize: + return self.exit_codes.ERROR_COMPUTE_OPTIONS def compute(self): - structure = self.inputs.structure + structure = self.ctx.structure symprec = self.inputs.symprec angtol = self.inputs.get("angle_tolerance", None) @@ -115,8 +144,6 @@ def compute(self): else: new_structure = standard_structure( structure, symprec, angtol) - elif self.inputs.compute.idealize: - raise ValueError("idealize can only be used when standardize=True") elif self.inputs.compute.primitive: new_structure = primitive_structure(structure, symprec, angtol) diff --git a/aiida_crystal17/workflows/tests/__init__.py b/aiida_crystal17/workflows/tests/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct.py b/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct.py new file mode 100644 index 0000000..21acca4 --- /dev/null +++ b/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct.py @@ -0,0 +1,36 @@ +import pytest +from aiida.engine import run_get_node +from aiida.plugins import WorkflowFactory + +from aiida_crystal17.tests.utils import AiidaTestApp # noqa: F401 + + +def test_no_inputs(db_test_app): + """test no inputs """ + with pytest.raises(ValueError): + results, node = run_get_node(WorkflowFactory("crystal17.sym3d")) + + +def test_no_structure(db_test_app, data_regression): + """test no inputs """ + results, node = run_get_node( + WorkflowFactory("crystal17.sym3d"), symprec=0.01) + data_regression.check(node.attributes) + + +def test_with_structure(db_test_app, get_structure, data_regression): + """test no inputs """ + results, node = run_get_node( + WorkflowFactory("crystal17.sym3d"), symprec=0.01, + structure=get_structure("pyrite")) + data_regression.check(node.attributes) + assert "symmetry" in results + + +def test_with_cif(db_test_app, get_cif, data_regression): + """test no inputs """ + results, node = run_get_node( + WorkflowFactory("crystal17.sym3d"), symprec=0.01, + cif=get_cif("pyrite")) + data_regression.check(node.attributes) + assert "symmetry" in results diff --git a/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_no_structure.yml b/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_no_structure.yml new file mode 100644 index 0000000..d07bf8d --- /dev/null +++ b/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_no_structure.yml @@ -0,0 +1,6 @@ +exit_message: one of either a structure or cif input must be supplied +exit_status: 300 +process_label: Symmetrise3DStructure +process_state: finished +sealed: true +stepper_state_info: None diff --git a/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_with_cif.yml b/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_with_cif.yml new file mode 100644 index 0000000..0f69cfc --- /dev/null +++ b/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_with_cif.yml @@ -0,0 +1,5 @@ +exit_status: 0 +process_label: Symmetrise3DStructure +process_state: finished +sealed: true +stepper_state_info: 1:compute diff --git a/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_with_structure.yml b/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_with_structure.yml new file mode 100644 index 0000000..0f69cfc --- /dev/null +++ b/aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_with_structure.yml @@ -0,0 +1,5 @@ +exit_status: 0 +process_label: Symmetrise3DStructure +process_state: finished +sealed: true +stepper_state_info: 1:compute diff --git a/conftest.py b/conftest.py index 2d1f6da..78ed3f1 100644 --- a/conftest.py +++ b/conftest.py @@ -9,6 +9,7 @@ import pytest from aiida_crystal17.tests.utils import AiidaTestApp +from aiida_crystal17.tests import TEST_DIR @pytest.fixture(scope='session') @@ -46,3 +47,55 @@ def db_test_app(aiida_environment): work_directory, executables, environment=aiida_environment) aiida_environment.reset_db() shutil.rmtree(work_directory) + + +@pytest.fixture(scope='function') +def get_structure(): + def _get_structure(name): + from aiida.plugins import DataFactory + from ase.spacegroup import crystal + structure_data_cls = DataFactory('structure') + if name == "MgO": + atoms = crystal( + symbols=[12, 8], + basis=[[0, 0, 0], [0.5, 0.5, 0.5]], + spacegroup=225, + cellpar=[4.21, 4.21, 4.21, 90, 90, 90]) + return structure_data_cls(ase=atoms) + elif name == "NiO_afm": + atoms = crystal( + symbols=[28, 8], + basis=[[0, 0, 0], [0.5, 0.5, 0.5]], + spacegroup=225, + cellpar=[4.164, 4.164, 4.164, 90, 90, 90]) + atoms.set_tags([1, 1, 2, 2, 0, 0, 0, 0]) + return structure_data_cls(ase=atoms) + elif name == "pyrite": + from aiida_crystal17.symmetry import convert_structure + structure_data = { + "lattice": [[5.38, 0.000000, 0.000000], + [0.000000, 5.38, 0.000000], + [0.000000, 0.000000, 5.38]], + "fcoords": [[0.0, 0.0, 0.0], [0.5, 0.0, 0.5], [0.0, 0.5, 0.5], + [0.5, 0.5, 0.0], [0.338, 0.338, 0.338], + [0.662, 0.662, 0.662], [0.162, 0.662, 0.838], + [0.838, 0.338, 0.162], [0.662, 0.838, 0.162], + [0.338, 0.162, 0.838], [0.838, 0.162, 0.662], + [0.162, 0.838, 0.338]], + "symbols": ['Fe'] * 4 + ['S'] * 8, + "pbc": [True, True, True] + } + return convert_structure(structure_data, "aiida") + raise ValueError(name) + return _get_structure + + +@pytest.fixture(scope='function') +def get_cif(): + def _get_cif(name): + from aiida.plugins import DataFactory + cif_data_cls = DataFactory('cif') + if name == "pyrite": + return cif_data_cls(file=os.path.join(TEST_DIR, "cif_files", "pyrite.cif")) + raise ValueError(name) + return _get_cif diff --git a/docs/source/user_guide/calc_main.ipynb b/docs/source/user_guide/calc_main.ipynb index 8406401..6d0bd28 100644 --- a/docs/source/user_guide/calc_main.ipynb +++ b/docs/source/user_guide/calc_main.ipynb @@ -371,7 +371,7 @@ "source": [ "It is also possible to reverse engineer the input data,\n", "from an existing input file, using\n", - ":py:class:`~aiida_crystal17.parsers.inputd12_read.extract_data`." + ":py:class:`~aiida_crystal17.parsers.raw.inputd12_read.extract_data`." ] }, { @@ -397,7 +397,7 @@ } ], "source": [ - "from aiida_crystal17.parsers.inputd12_read import extract_data\n", + "from aiida_crystal17.parsers.raw.inputd12_read import extract_data\n", "param_dict, basis_sets, atom_props = extract_data(\"\"\"\\\n", "MgO bulk\n", "EXTERNAL\n", @@ -476,7 +476,7 @@ } ], "source": [ - "from aiida_crystal17.parsers.inputd12_write import write_input\n", + "from aiida_crystal17.parsers.raw.inputd12_write import write_input\n", "print(write_input(param_dict, basis_sets, atom_props))" ] }, @@ -727,7 +727,7 @@ } ], "source": [ - "from aiida_crystal17.parsers.inputd12_write import create_atom_properties\n", + "from aiida_crystal17.parsers.raw.inputd12_write import create_atom_properties\n", "atom_props2 = create_atom_properties(structure_afm, kind_data)\n", "atom_props2" ] diff --git a/docs/source/user_guide/get_started.rst b/docs/source/user_guide/get_started.rst index 5421372..2767464 100644 --- a/docs/source/user_guide/get_started.rst +++ b/docs/source/user_guide/get_started.rst @@ -18,8 +18,7 @@ Installation To install from Conda (recommended):: - >> conda install -c conda-forge aiida-crystal17 - >> conda install -c bioconda chainmap==1.0.2 + >> conda install -c conda-forge aiida-crystal17 aiida-core.services To install from pypi:: diff --git a/pytest.ini b/pytest.ini index 21d688e..bbcfb7b 100644 --- a/pytest.ini +++ b/pytest.ini @@ -1,5 +1,6 @@ [pytest] adopts = --ignore=setup.py +timeout = 300 filterwarnings = ignore::DeprecationWarning:inspect.* ignore::DeprecationWarning:django.* diff --git a/setup.json b/setup.json index 7bec443..09dc1a2 100644 --- a/setup.json +++ b/setup.json @@ -13,7 +13,7 @@ "Topic :: Scientific/Engineering :: Physics", "Framework :: AiiDA" ], - "version": "0.5.0b3", + "version": "0.6.0b3", "entry_points": { "console_scripts": [ "mock_runcry17 = aiida_crystal17.tests.mock_runcry17:main", @@ -23,7 +23,8 @@ "crystal17.parameters = aiida_crystal17.data.input_params:CryInputParamsData", "crystal17.basisset = aiida_crystal17.data.basis_set:BasisSetData", "crystal17.symmetry = aiida_crystal17.data.symmetry:SymmetryData", - "crystal17.kinds = aiida_crystal17.data.kinds:KindData" + "crystal17.kinds = aiida_crystal17.data.kinds:KindData", + "gulp.potential = aiida_crystal17.gulp.data.potential:EmpiricalPotential" ], "aiida.calculations": [ "crystal17.basic = aiida_crystal17.calculations.cry_basic:CryBasicCalculation",