From 0ebb866ad54913b2102892f50dad13dc7028c605 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Fri, 14 Jun 2019 05:34:43 +0100 Subject: [PATCH 01/24] spelling error fix --- aiida_crystal17/parsers/gui_parse.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/aiida_crystal17/parsers/gui_parse.py b/aiida_crystal17/parsers/gui_parse.py index 06fbd16..8c0df90 100644 --- a/aiida_crystal17/parsers/gui_parse.py +++ b/aiida_crystal17/parsers/gui_parse.py @@ -45,7 +45,7 @@ 'tetragonal': 4, 'hexagonal': 5, 'rhombohedral': 5, - 'triganol': 5, + 'trigonal': 5, 'cubic': 6 } From 88222f28666ad218075e3d74d5151211de23ffea Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Mon, 17 Jun 2019 17:52:48 +0100 Subject: [PATCH 02/24] version bump --- aiida_crystal17/__init__.py | 2 +- setup.json | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/aiida_crystal17/__init__.py b/aiida_crystal17/__init__.py index f85a7e4..b7db13a 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__ = "0.5.1b3" diff --git a/setup.json b/setup.json index 7bec443..88d5858 100644 --- a/setup.json +++ b/setup.json @@ -13,7 +13,7 @@ "Topic :: Scientific/Engineering :: Physics", "Framework :: AiiDA" ], - "version": "0.5.0b3", + "version": "0.5.1b3", "entry_points": { "console_scripts": [ "mock_runcry17 = aiida_crystal17.tests.mock_runcry17:main", From d065be029a11c4aaa6c5ec1a64a976d110de7d1b Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Mon, 17 Jun 2019 17:53:39 +0100 Subject: [PATCH 03/24] require correct symmetry input node type (crystal17.symmetry) --- aiida_crystal17/gulp/calculations/gulp_optimize.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/aiida_crystal17/gulp/calculations/gulp_optimize.py b/aiida_crystal17/gulp/calculations/gulp_optimize.py index 46a13e9..eb2803c 100644 --- a/aiida_crystal17/gulp/calculations/gulp_optimize.py +++ b/aiida_crystal17/gulp/calculations/gulp_optimize.py @@ -37,7 +37,7 @@ def define(cls, spec): # 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).')) From 1d55e543a85d706859a3f5cbc28ee352f1c82b7d Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Mon, 17 Jun 2019 18:00:12 +0100 Subject: [PATCH 04/24] add method for getting the spacegroup info of a symmetry node --- aiida_crystal17/data/symmetry.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/aiida_crystal17/data/symmetry.py b/aiida_crystal17/data/symmetry.py index 4885fed..6f7b1cc 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 From 87b7bb663de6c8ea4b37da3e2b3358e2566bf6f7 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Mon, 17 Jun 2019 18:03:08 +0100 Subject: [PATCH 05/24] retrieve input file for GULP computations --- aiida_crystal17/gulp/calculations/gulp_abstract.py | 1 + aiida_crystal17/gulp/calculations/gulp_optimize.py | 1 + 2 files changed, 2 insertions(+) diff --git a/aiida_crystal17/gulp/calculations/gulp_abstract.py b/aiida_crystal17/gulp/calculations/gulp_abstract.py index e946bce..29489e8 100644 --- a/aiida_crystal17/gulp/calculations/gulp_abstract.py +++ b/aiida_crystal17/gulp/calculations/gulp_abstract.py @@ -26,6 +26,7 @@ def get_input_creation(self): def get_retrieve_list(self): """ should return the files to be retrieved """ return [ + self.metadata.options.input_file_name, self.metadata.options.output_main_file_name ] diff --git a/aiida_crystal17/gulp/calculations/gulp_optimize.py b/aiida_crystal17/gulp/calculations/gulp_optimize.py index eb2803c..7ad5d0c 100644 --- a/aiida_crystal17/gulp/calculations/gulp_optimize.py +++ b/aiida_crystal17/gulp/calculations/gulp_optimize.py @@ -17,6 +17,7 @@ def get_input_creation(self): def get_retrieve_list(self): """ should return the files to be retrieved """ return [ + self.metadata.options.input_file_name, self.metadata.options.output_main_file_name, self.metadata.options.out_cif_file_name ] From e6c81a81544513a181b53584a59e2d1312f944a5 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Mon, 17 Jun 2019 20:03:30 +0100 Subject: [PATCH 06/24] fix symmetry restricted computations for GULP when including symmetry restrictions in GULP input files, only symmetry inequivalent sites (and) positions should be listed. We parse these in the symmetry input node. --- aiida_crystal17/data/symmetry.py | 2 +- .../tests/test_gulp_single_opt.py | 68 ++- aiida_crystal17/gulp/parsers/parse_output.py | 5 + .../gulp/parsers/tests/test_write_input.py | 6 +- aiida_crystal17/gulp/parsers/write_input.py | 29 +- aiida_crystal17/symmetry/symmetry.py | 1 + .../optimize_lj_pyrite_symm.gin | 116 +++++ .../optimize_lj_pyrite_symm.cif | 33 ++ .../optimize_lj_pyrite_symm.gout | 483 ++++++++++++++++++ aiida_crystal17/tests/mock_gulp.py | 4 + .../validation/symmetry.schema.json | 7 + 11 files changed, 740 insertions(+), 14 deletions(-) create mode 100644 aiida_crystal17/tests/gulp_input_files/optimize_lj_pyrite_symm.gin create mode 100644 aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite_symm.cif create mode 100644 aiida_crystal17/tests/gulp_output_files/optimize_lj_pyrite_symm.gout diff --git a/aiida_crystal17/data/symmetry.py b/aiida_crystal17/data/symmetry.py index 6f7b1cc..c3ce4cc 100644 --- a/aiida_crystal17/data/symmetry.py +++ b/aiida_crystal17/data/symmetry.py @@ -172,7 +172,7 @@ def hall_number(self): @property def spacegroup_info(self): - """ Translate Hall number to space group type information. + """ Translate Hall number to space group type information. Returned as an attribute dict """ info = spglib.get_spacegroup_type(self.hall_number) 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..9d3b724 100644 --- a/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py +++ b/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py @@ -5,7 +5,7 @@ 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 convert_structure, compute_symmetry_dict def write_input_file(icreate, file_like, structure, potential, @@ -157,3 +157,69 @@ 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): + # type: (AiidaTestApp) -> None + from aiida.engine import run_get_node + from aiida.plugins import DataFactory + + structure = get_pyrite_structure() + symmetry = DataFactory('crystal17.symmetry')( + data=compute_symmetry_dict(structure, 0.01, None)) + potential = db_test_app.get_data_node("dict", + dict=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/parsers/parse_output.py b/aiida_crystal17/gulp/parsers/parse_output.py index a672da2..11d5b45 100644 --- a/aiida_crystal17/gulp/parsers/parse_output.py +++ b/aiida_crystal17/gulp/parsers/parse_output.py @@ -144,6 +144,11 @@ 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_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..4f3bd45 100644 --- a/aiida_crystal17/gulp/parsers/write_input.py +++ b/aiida_crystal17/gulp/parsers/write_input.py @@ -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/symmetry/symmetry.py b/aiida_crystal17/symmetry/symmetry.py index 75c3f74..7543878 100644 --- a/aiida_crystal17/symmetry/symmetry.py +++ b/aiida_crystal17/symmetry/symmetry.py @@ -165,6 +165,7 @@ 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__, 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/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/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" From 7482418996bcf813558713b95414be008e242822 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Mon, 17 Jun 2019 20:23:22 +0100 Subject: [PATCH 07/24] add an exit code for non optimised calculations --- aiida_crystal17/gulp/calculations/gulp_abstract.py | 3 +++ aiida_crystal17/gulp/parsers/parse_main.py | 3 ++- aiida_crystal17/gulp/parsers/parse_output.py | 5 ++++- 3 files changed, 9 insertions(+), 2 deletions(-) diff --git a/aiida_crystal17/gulp/calculations/gulp_abstract.py b/aiida_crystal17/gulp/calculations/gulp_abstract.py index 29489e8..90ab79c 100644 --- a/aiida_crystal17/gulp/calculations/gulp_abstract.py +++ b/aiida_crystal17/gulp/calculations/gulp_abstract.py @@ -76,6 +76,9 @@ def define(cls, spec): spec.exit_code( 400, 'ERROR_GULP_RUN', message='The main gulp output file flagged an 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'), diff --git a/aiida_crystal17/gulp/parsers/parse_main.py b/aiida_crystal17/gulp/parsers/parse_main.py index 51cb854..421bee2 100644 --- a/aiida_crystal17/gulp/parsers/parse_main.py +++ b/aiida_crystal17/gulp/parsers/parse_main.py @@ -69,7 +69,8 @@ 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( diff --git a/aiida_crystal17/gulp/parsers/parse_output.py b/aiida_crystal17/gulp/parsers/parse_output.py index 11d5b45..430cc98 100644 --- a/aiida_crystal17/gulp/parsers/parse_output.py +++ b/aiida_crystal17/gulp/parsers/parse_output.py @@ -60,7 +60,7 @@ 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 +68,7 @@ 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 @@ -94,6 +95,8 @@ def parse_output(file_handle, parser_class, exit_codes=None, final=False): if results_data['errors']: parser_result.exit_code = exit_codes.ERROR_GULP_RUN + elif optimise and not results_data.get("optimised", False): + parser_result.exit_code = exit_codes.ERROR_NOT_OPTIMISED idata = None fdata = None From 082f99e32b4c487afdb0945fa43e1b4758a74f2d Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Mon, 17 Jun 2019 22:15:52 +0100 Subject: [PATCH 08/24] move structure creation in tests to pytest fixture --- .../calculations/tests/test_cry_main.py | 90 +++++-------------- .../tests/test_gulp_single_opt.py | 31 ++----- aiida_crystal17/tests/cif_files/__init__.py | 0 aiida_crystal17/tests/cif_files/pyrite.cif | 77 ++++++++++++++++ conftest.py | 53 +++++++++++ 5 files changed, 157 insertions(+), 94 deletions(-) create mode 100644 aiida_crystal17/tests/cif_files/__init__.py create mode 100644 aiida_crystal17/tests/cif_files/pyrite.cif diff --git a/aiida_crystal17/calculations/tests/test_cry_main.py b/aiida_crystal17/calculations/tests/test_cry_main.py index fcb4fac..ad259c6 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") @@ -292,12 +264,10 @@ def test_calcjob_submit_nio_afm(db_test_app): @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 +285,14 @@ 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") @@ -397,12 +358,10 @@ def test_run_nio_afm_scf(db_test_app): @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 +379,14 @@ 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/gulp/calculations/tests/test_gulp_single_opt.py b/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py index 9d3b724..6ae6b82 100644 --- a/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py +++ b/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py @@ -5,7 +5,7 @@ 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, compute_symmetry_dict +from aiida_crystal17.symmetry import compute_symmetry_dict def write_input_file(icreate, file_like, structure, potential, @@ -15,23 +15,6 @@ 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", @@ -61,11 +44,11 @@ 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() + structure = get_structure("pyrite") potential = db_test_app.get_data_node("dict", dict=get_pyrite_potential_lj()) @@ -106,11 +89,11 @@ 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() + structure = get_structure("pyrite") potential = db_test_app.get_data_node("dict", dict=get_pyrite_potential_lj()) parameters = db_test_app.get_data_node( @@ -159,12 +142,12 @@ def test_run_optimize_lj(db_test_app): calc_node.outputs.results.get_dict(), expected, np_allclose=True) == {} -def test_run_optimize_lj_with_symm(db_test_app): +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_pyrite_structure() + structure = get_structure("pyrite") symmetry = DataFactory('crystal17.symmetry')( data=compute_symmetry_dict(structure, 0.01, None)) potential = db_test_app.get_data_node("dict", 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/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 From 73ce41416ec9caf14606a16fcb7b8d2bbed89802 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Mon, 17 Jun 2019 22:16:29 +0100 Subject: [PATCH 09/24] update Symmetrise3DStructure workflow and add tests --- .../workflows/symmetrise_3d_struct.py | 51 ++++++++++++++----- aiida_crystal17/workflows/tests/__init__.py | 0 .../tests/test_symmetrise_3d_struct.py | 36 +++++++++++++ .../test_no_structure.yml | 6 +++ .../test_with_cif.yml | 5 ++ .../test_with_structure.yml | 5 ++ 6 files changed, 91 insertions(+), 12 deletions(-) create mode 100644 aiida_crystal17/workflows/tests/__init__.py create mode 100644 aiida_crystal17/workflows/tests/test_symmetrise_3d_struct.py create mode 100644 aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_no_structure.yml create mode 100644 aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_with_cif.yml create mode 100644 aiida_crystal17/workflows/tests/test_symmetrise_3d_struct/test_with_structure.yml diff --git a/aiida_crystal17/workflows/symmetrise_3d_struct.py b/aiida_crystal17/workflows/symmetrise_3d_struct.py index a103fad..b11d86d 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() + 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 From dc81be79b811bf2ebd2f7229207d70a1dfb91db0 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Mon, 17 Jun 2019 23:04:27 +0100 Subject: [PATCH 10/24] use ase for cif converter --- aiida_crystal17/workflows/symmetrise_3d_struct.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/aiida_crystal17/workflows/symmetrise_3d_struct.py b/aiida_crystal17/workflows/symmetrise_3d_struct.py index b11d86d..c854722 100644 --- a/aiida_crystal17/workflows/symmetrise_3d_struct.py +++ b/aiida_crystal17/workflows/symmetrise_3d_struct.py @@ -107,7 +107,7 @@ def validate_inputs(self): 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() + self.ctx.structure = self.inputs.cif.get_structure(converter="ase") else: return self.exit_codes.ERROR_INVALID_INPUT_RESOURCES From eadccb0d6e597c8af6c5b774c5fd55b44873dbc7 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Tue, 18 Jun 2019 03:38:49 +0100 Subject: [PATCH 11/24] add EmpiricalPotential node type for gulp potential input --- aiida_crystal17/__init__.py | 2 +- aiida_crystal17/calculations/cry_abstract.py | 1 + .../gulp/calculations/gulp_abstract.py | 3 +- .../tests/test_gulp_single_opt.py | 20 ++- aiida_crystal17/gulp/data/potential.py | 116 ++++++++++++++++++ aiida_crystal17/gulp/data/tests/__init__.py | 0 .../gulp/data/tests/test_potential.py | 35 ++++++ .../test_potential/test_potential_lj.yml | 19 +++ 8 files changed, 183 insertions(+), 13 deletions(-) create mode 100644 aiida_crystal17/gulp/data/potential.py create mode 100644 aiida_crystal17/gulp/data/tests/__init__.py create mode 100644 aiida_crystal17/gulp/data/tests/test_potential.py create mode 100644 aiida_crystal17/gulp/data/tests/test_potential/test_potential_lj.yml diff --git a/aiida_crystal17/__init__.py b/aiida_crystal17/__init__.py index b7db13a..dcb7164 100644 --- a/aiida_crystal17/__init__.py +++ b/aiida_crystal17/__init__.py @@ -4,4 +4,4 @@ AiiDA plugin for running the CRYSTAL17 code """ -__version__ = "0.5.1b3" +__version__ = "0.6.0b3" diff --git a/aiida_crystal17/calculations/cry_abstract.py b/aiida_crystal17/calculations/cry_abstract.py index be894ab..1e8472f 100644 --- a/aiida_crystal17/calculations/cry_abstract.py +++ b/aiida_crystal17/calculations/cry_abstract.py @@ -63,6 +63,7 @@ def define(cls, spec): 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/gulp/calculations/gulp_abstract.py b/aiida_crystal17/gulp/calculations/gulp_abstract.py index 90ab79c..cf91432 100644 --- a/aiida_crystal17/gulp/calculations/gulp_abstract.py +++ b/aiida_crystal17/gulp/calculations/gulp_abstract.py @@ -46,7 +46,7 @@ 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.')) @@ -84,6 +84,7 @@ def define(cls, spec): 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/tests/test_gulp_single_opt.py b/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py index 6ae6b82..9a0b4ab 100644 --- a/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py +++ b/aiida_crystal17/gulp/calculations/tests/test_gulp_single_opt.py @@ -1,5 +1,6 @@ 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 @@ -16,9 +17,10 @@ def write_input_file(icreate, file_like, structure, potential, def get_pyrite_potential_lj(): - return { - "pair_style": "lj", - "data": { + potential_cls = DataFactory("gulp.potential") + return potential_cls( + "lj", + { "atoms": { "Fe": { "Fe": { @@ -40,8 +42,7 @@ def get_pyrite_potential_lj(): } } } - } - } + }) def test_run_single_lj(db_test_app, get_structure): @@ -49,8 +50,7 @@ def test_run_single_lj(db_test_app, get_structure): from aiida.engine import run_get_node structure = get_structure("pyrite") - potential = db_test_app.get_data_node("dict", - dict=get_pyrite_potential_lj()) + potential = get_pyrite_potential_lj() # file_hash = write_input_file( # InputCreationSingle(), @@ -94,8 +94,7 @@ def test_run_optimize_lj(db_test_app, get_structure): from aiida.engine import run_get_node structure = get_structure("pyrite") - potential = db_test_app.get_data_node("dict", - dict=get_pyrite_potential_lj()) + potential = get_pyrite_potential_lj() parameters = db_test_app.get_data_node( "dict", dict={ "minimize": {"style": "cg", "max_iterations": 100}, @@ -150,8 +149,7 @@ def test_run_optimize_lj_with_symm(db_test_app, get_structure): structure = get_structure("pyrite") symmetry = DataFactory('crystal17.symmetry')( data=compute_symmetry_dict(structure, 0.01, None)) - potential = db_test_app.get_data_node("dict", - dict=get_pyrite_potential_lj()) + potential = get_pyrite_potential_lj() parameters = db_test_app.get_data_node( "dict", dict={ "minimize": {"style": "cg", "max_iterations": 100}, 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 From 18f06b2f73aa3280aa8d0093adeeb73fc3d73150 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Tue, 18 Jun 2019 03:40:38 +0100 Subject: [PATCH 12/24] add gulp potential class to entry points --- setup.json | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/setup.json b/setup.json index 88d5858..09dc1a2 100644 --- a/setup.json +++ b/setup.json @@ -13,7 +13,7 @@ "Topic :: Scientific/Engineering :: Physics", "Framework :: AiiDA" ], - "version": "0.5.1b3", + "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", From 4b1d25f3794e5146be0a6adcab08058c617d2e11 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Tue, 18 Jun 2019 04:09:44 +0100 Subject: [PATCH 13/24] Create __init__.py --- aiida_crystal17/gulp/data/__init__.py | 0 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 aiida_crystal17/gulp/data/__init__.py diff --git a/aiida_crystal17/gulp/data/__init__.py b/aiida_crystal17/gulp/data/__init__.py new file mode 100644 index 0000000..e69de29 From 6755542ae1b22aba24cb94babd58dc6b4ce1461e Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Fri, 21 Jun 2019 14:26:01 +0100 Subject: [PATCH 14/24] fix creation of output structure from cif --- aiida_crystal17/gulp/parsers/parse_main.py | 29 ++++++++++++++++++---- 1 file changed, 24 insertions(+), 5 deletions(-) diff --git a/aiida_crystal17/gulp/parsers/parse_main.py b/aiida_crystal17/gulp/parsers/parse_main.py index 421bee2..dd83dbd 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. @@ -95,10 +99,25 @@ def parse(self, **kwargs): if cif_file not in output_folder.list_object_names(): 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) + structure = DataFactory('structure')(ase=atoms) + + # TODO use kinds from input structure + + self.out('structure', structure) return parser_result.exit_code From 5aebacd742ea7db712285f2bbd815279c242e4eb Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Fri, 21 Jun 2019 14:26:43 +0100 Subject: [PATCH 15/24] don't retrieve input file (since it is already stored in CalcJob repo) --- aiida_crystal17/gulp/calculations/gulp_abstract.py | 1 - aiida_crystal17/gulp/calculations/gulp_optimize.py | 1 - 2 files changed, 2 deletions(-) diff --git a/aiida_crystal17/gulp/calculations/gulp_abstract.py b/aiida_crystal17/gulp/calculations/gulp_abstract.py index cf91432..1ab7626 100644 --- a/aiida_crystal17/gulp/calculations/gulp_abstract.py +++ b/aiida_crystal17/gulp/calculations/gulp_abstract.py @@ -26,7 +26,6 @@ def get_input_creation(self): def get_retrieve_list(self): """ should return the files to be retrieved """ return [ - self.metadata.options.input_file_name, self.metadata.options.output_main_file_name ] diff --git a/aiida_crystal17/gulp/calculations/gulp_optimize.py b/aiida_crystal17/gulp/calculations/gulp_optimize.py index 7ad5d0c..eb2803c 100644 --- a/aiida_crystal17/gulp/calculations/gulp_optimize.py +++ b/aiida_crystal17/gulp/calculations/gulp_optimize.py @@ -17,7 +17,6 @@ def get_input_creation(self): def get_retrieve_list(self): """ should return the files to be retrieved """ return [ - self.metadata.options.input_file_name, self.metadata.options.output_main_file_name, self.metadata.options.out_cif_file_name ] From 0c8711b2bddda73fbdc8917fa5f1aabbb4ff1800 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Fri, 21 Jun 2019 14:29:54 +0100 Subject: [PATCH 16/24] update conda installation command --- docs/source/user_guide/get_started.rst | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) 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:: From b40b91b44f374aed3161530d96d18bcc356ce00a Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Fri, 21 Jun 2019 18:38:48 +0100 Subject: [PATCH 17/24] update readme conda install --- README.md | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) 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 From 51386a073af66ee684263d56cb0b0c958ed3ff08 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Fri, 21 Jun 2019 18:49:36 +0100 Subject: [PATCH 18/24] move pytest timeout to configuration file --- aiida_crystal17/calculations/tests/test_cry_basic.py | 1 - aiida_crystal17/calculations/tests/test_cry_main.py | 2 -- pytest.ini | 1 + 3 files changed, 1 insertion(+), 3 deletions(-) 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 ad259c6..76fb976 100644 --- a/aiida_crystal17/calculations/tests/test_cry_main.py +++ b/aiida_crystal17/calculations/tests/test_cry_main.py @@ -263,7 +263,6 @@ def test_calcjob_submit_nio_afm(db_test_app, get_structure): # assert gui_content == expected_gui -@pytest.mark.timeout(60) def test_run_nio_afm_scf(db_test_app, get_structure): # type: (AiidaTestApp) -> None """Test running a calculation""" @@ -356,7 +355,6 @@ def test_run_nio_afm_scf(db_test_app, get_structure): 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, get_structure): # type: (AiidaTestApp) -> None 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.* From 37a2fc242f8d46f89657276ac3d58ef6568c6c62 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Fri, 21 Jun 2019 18:55:51 +0100 Subject: [PATCH 19/24] move raw file content parsers to a submodule To make it more obvious what is the aiida Parser plugin --- aiida_crystal17/calculations/cry_main.py | 4 ++-- aiida_crystal17/gulp/parsers/write_input.py | 2 +- aiida_crystal17/immigration/create_inputs.py | 2 +- aiida_crystal17/parsers/cry_main.py | 2 +- aiida_crystal17/parsers/raw/__init__.py | 0 aiida_crystal17/parsers/{ => raw}/gui_parse.py | 0 aiida_crystal17/parsers/{ => raw}/inputd12_read.py | 0 aiida_crystal17/parsers/{ => raw}/inputd12_write.py | 0 aiida_crystal17/parsers/{ => raw}/main_out.py | 0 aiida_crystal17/parsers/tests/test_gui_parse.py | 2 +- aiida_crystal17/parsers/tests/test_inputd12_read.py | 2 +- aiida_crystal17/parsers/tests/test_inputd12_write.py | 2 +- docs/source/user_guide/calc_main.ipynb | 8 ++++---- 13 files changed, 12 insertions(+), 12 deletions(-) create mode 100644 aiida_crystal17/parsers/raw/__init__.py rename aiida_crystal17/parsers/{ => raw}/gui_parse.py (100%) rename aiida_crystal17/parsers/{ => raw}/inputd12_read.py (100%) rename aiida_crystal17/parsers/{ => raw}/inputd12_write.py (100%) rename aiida_crystal17/parsers/{ => raw}/main_out.py (100%) 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/gulp/parsers/write_input.py b/aiida_crystal17/gulp/parsers/write_input.py index 4f3bd45..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): 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 100% rename from aiida_crystal17/parsers/main_out.py rename to aiida_crystal17/parsers/raw/main_out.py 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/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" ] From aeb1633ff58f52a2fcb5d470f4a4593edee6bf8d Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Fri, 21 Jun 2019 21:07:30 +0100 Subject: [PATCH 20/24] improve crstal17.main error reporting, and add tests added lots more error codes, and the parser maps the error messages, extracted from the CRYSTAL output file, to the most appropriate one --- aiida_crystal17/calculations/cry_abstract.py | 32 +- aiida_crystal17/parsers/raw/main_out.py | 37 +- .../parsers/tests/test_cry_main.py | 75 + .../FAILED_GEOM_mackinawite_opt.crystal.out | 6338 +++++++++++++++++ .../FAILED_SCF_bcc_iron.crystal.out | 1783 +++++ 5 files changed, 8256 insertions(+), 9 deletions(-) create mode 100644 aiida_crystal17/parsers/tests/test_cry_main.py create mode 100644 aiida_crystal17/tests/output_files/FAILED_GEOM_mackinawite_opt.crystal.out create mode 100644 aiida_crystal17/tests/output_files/FAILED_SCF_bcc_iron.crystal.out diff --git a/aiida_crystal17/calculations/cry_abstract.py b/aiida_crystal17/calculations/cry_abstract.py index 1e8472f..9e1837a 100644 --- a/aiida_crystal17/calculations/cry_abstract.py +++ b/aiida_crystal17/calculations/cry_abstract.py @@ -48,15 +48,39 @@ 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, diff --git a/aiida_crystal17/parsers/raw/main_out.py b/aiida_crystal17/parsers/raw/main_out.py index 8d2abb3..828b7fe 100644 --- a/aiida_crystal17/parsers/raw/main_out.py +++ b/aiida_crystal17/parsers/raw/main_out.py @@ -16,6 +16,7 @@ class OutputNodes(Mapping): """ a mapping of output nodes, with attribute access """ + def __init__(self): self._dict = { "results": None, @@ -71,6 +72,23 @@ 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, @@ -120,8 +138,6 @@ 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 +158,6 @@ 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 +197,20 @@ 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/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 From b8254d384561432ba3baa6fb2dc595452dc70445 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Fri, 21 Jun 2019 22:47:48 +0100 Subject: [PATCH 21/24] fix `gulp.optimize` parser, if the optimisation does not converge - ensure the correct exit_code is returned - ensure the output cif is still read, and the output structure node created - add test --- .../gulp/calculations/gulp_abstract.py | 2 +- aiida_crystal17/gulp/parsers/parse_main.py | 8 +- aiida_crystal17/gulp/parsers/parse_output.py | 8 +- .../gulp/parsers/tests/test_parse_main.py | 27 +- aiida_crystal17/parsers/raw/main_out.py | 2 + .../FAILED_OPT_main_out.gulp.out | 267 ++++++++++++++++++ 6 files changed, 305 insertions(+), 9 deletions(-) create mode 100644 aiida_crystal17/tests/gulp_output_files/FAILED_OPT_main_out.gulp.out diff --git a/aiida_crystal17/gulp/calculations/gulp_abstract.py b/aiida_crystal17/gulp/calculations/gulp_abstract.py index 1ab7626..97150d1 100644 --- a/aiida_crystal17/gulp/calculations/gulp_abstract.py +++ b/aiida_crystal17/gulp/calculations/gulp_abstract.py @@ -74,7 +74,7 @@ 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') diff --git a/aiida_crystal17/gulp/parsers/parse_main.py b/aiida_crystal17/gulp/parsers/parse_main.py index dd83dbd..81289d8 100644 --- a/aiida_crystal17/gulp/parsers/parse_main.py +++ b/aiida_crystal17/gulp/parsers/parse_main.py @@ -90,13 +90,11 @@ 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(): + 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 # We do not use this method, since currently different kinds are set for each atom diff --git a/aiida_crystal17/gulp/parsers/parse_output.py b/aiida_crystal17/gulp/parsers/parse_output.py index 430cc98..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 @@ -89,13 +90,16 @@ def parse_output(file_handle, parser_class, exit_codes=None, final=False, optimi 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 not results_data.get("optimised", False): + elif optimise and "optimised" not in results_data: parser_result.exit_code = exit_codes.ERROR_NOT_OPTIMISED idata = None diff --git a/aiida_crystal17/gulp/parsers/tests/test_parse_main.py b/aiida_crystal17/gulp/parsers/tests/test_parse_main.py index 1f52854..7423b70 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 +61,30 @@ 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) + 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 + 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() diff --git a/aiida_crystal17/parsers/raw/main_out.py b/aiida_crystal17/parsers/raw/main_out.py index 828b7fe..ef376f8 100644 --- a/aiida_crystal17/parsers/raw/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 @@ -120,6 +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)) 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 + From d88904812c71631a415f03ec1ceeb025b8e886bf Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Fri, 21 Jun 2019 23:20:00 +0100 Subject: [PATCH 22/24] fix tests --- aiida_crystal17/gulp/parsers/tests/test_parse_main.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/aiida_crystal17/gulp/parsers/tests/test_parse_main.py b/aiida_crystal17/gulp/parsers/tests/test_parse_main.py index 7423b70..d739de5 100644 --- a/aiida_crystal17/gulp/parsers/tests/test_parse_main.py +++ b/aiida_crystal17/gulp/parsers/tests/test_parse_main.py @@ -80,8 +80,9 @@ def test_optimize_no_convergence(db_test_app): assert calcfunction.exit_status == calc_cls.exit_codes.ERROR_NOT_OPTIMISED.status # the output structure should still be passed though - assert "results" in results - assert "structure" in results + # 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): From e3079a5e9b0e904f02b7c7236d3b92de68239c76 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Sat, 22 Jun 2019 00:24:53 +0100 Subject: [PATCH 23/24] use kinds from input structure, in `gulp.optimize` parser --- .../gulp/calculations/gulp_optimize.py | 14 ++++++++- aiida_crystal17/gulp/parsers/parse_main.py | 29 +++++++++++++++++-- .../gulp/parsers/tests/test_parse_main.py | 8 +++-- aiida_crystal17/tests/utils.py | 10 +++---- 4 files changed, 49 insertions(+), 12 deletions(-) diff --git a/aiida_crystal17/gulp/calculations/gulp_optimize.py b/aiida_crystal17/gulp/calculations/gulp_optimize.py index eb2803c..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} @@ -32,6 +33,11 @@ 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)") @@ -43,8 +49,14 @@ def define(cls, spec): '.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/parsers/parse_main.py b/aiida_crystal17/gulp/parsers/parse_main.py index 81289d8..8bca9eb 100644 --- a/aiida_crystal17/gulp/parsers/parse_main.py +++ b/aiida_crystal17/gulp/parsers/parse_main.py @@ -92,6 +92,7 @@ def parse(self, **kwargs): 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 @@ -112,10 +113,32 @@ def parse(self, **kwargs): with output_folder.open(cif_file, mode="r") as handle: atoms = ase_read(handle, index=':', format="cif")[-1] atoms.set_tags(0) - structure = DataFactory('structure')(ase=atoms) - # TODO use kinds from input structure + if self.node.get_option("use_input_kinds"): - self.out('structure', structure) + 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/tests/test_parse_main.py b/aiida_crystal17/gulp/parsers/tests/test_parse_main.py index d739de5..997061b 100644 --- a/aiida_crystal17/gulp/parsers/tests/test_parse_main.py +++ b/aiida_crystal17/gulp/parsers/tests/test_parse_main.py @@ -71,7 +71,8 @@ def test_optimize_no_convergence(db_test_app): 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) + 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 @@ -80,7 +81,7 @@ def test_optimize_no_convergence(db_test_app): 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) + # TODO the test does not work in aiida-core <= 1.0.0b3 (fixed in #2960) # assert "results" in results # assert "structure" in results @@ -94,7 +95,8 @@ def test_optimize_success(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/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() From e9a405ee7c7733b9866ab5415f88bc36917b95a9 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Sat, 22 Jun 2019 21:37:12 +0100 Subject: [PATCH 24/24] improve fractional <-> cartesian conversion use efficient numpy functions --- aiida_crystal17/symmetry/symmetry.py | 74 +--------------------------- 1 file changed, 2 insertions(+), 72 deletions(-) diff --git a/aiida_crystal17/symmetry/symmetry.py b/aiida_crystal17/symmetry/symmetry.py index 7543878..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): @@ -513,53 +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