#------------------------------------------------------------------------------ #$Date: 2016-11-04 16:44:28 +0200 (Fri, 04 Nov 2016) $ #$Revision: 1592 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000002.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_10000002 loop_ _publ_author_name 'Andrius Merkys' _publ_section_title ; Relaxation of COD entry 5910018 using Quantum ESPRESSO and SSSP ; _journal_name_full 'Personal communication to TCOD' _journal_year 2016 _chemical_formula_sum 'K O3 Ta' _space_group_IT_number 221 _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _audit_creation_method 'AiiDA version 0.7.0' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 3.98702027238 _cell_length_b 3.98702027238 _cell_length_c 3.98702027238 _cod_data_source_file deposit.cif _cod_data_source_block 10000002 _cod_depositor_comments 'Redepositing after a single-CPU, single-MPI thread relaxation with SSSP' _cod_original_sg_symbol_H-M Pm-3m _tcod_database_code 10000002 _tcod_software_executable_path /home/aiida/espresso-5.1/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -4050.1736754 _dft_BZ_integration_grid_shift_X 0.0 _dft_BZ_integration_grid_shift_Y 0.0 _dft_BZ_integration_grid_shift_Z 0.0 _dft_BZ_integration_grid_X 4 _dft_BZ_integration_grid_Y 4 _dft_BZ_integration_grid_Z 4 _dft_BZ_integration_smearing_method Marzari-Vanderbilt _dft_fermi_energy 8.81289356429 _dft_kinetic_energy_cutoff_charge_density 5442.27669012 _dft_kinetic_energy_cutoff_EEX 5442.27669012 _dft_kinetic_energy_cutoff_wavefunctions 680.284586265 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -y,x,z y,-x,-z -x,-y,z x,y,-z y,-x,z -y,x,-z x,-y,-z -x,y,z -y,-x,-z y,x,z -x,y,-z x,-y,z y,x,-z -y,-x,z z,x,y -z,-x,-y z,-y,x -z,y,-x z,-x,-y -z,x,y z,y,-x -z,-y,x -z,x,-y z,-x,y -z,-y,-x z,y,x -z,-x,y z,x,-y -z,y,x z,-y,-x y,z,x -y,-z,-x x,z,-y -x,-z,y -y,z,-x y,-z,x -x,z,y x,-z,-y -y,-z,x y,z,-x -x,-z,-y x,z,y y,-z,-x -y,z,x x,-z,y -x,z,-y loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol K1 0.0 0.0 0.0 K Ta1 0.5 0.5 0.5 Ta O1 0.5 0.5 0.0 O loop_ _audit_conform_dict_location _audit_conform_dict_name _audit_conform_dict_version http://www.crystallography.net/tcod/cif/dictionaries/cif_tcod.dic cif_tcod.dic 0.008 http://www.crystallography.net/tcod/cif/dictionaries/cif_dft.dic cif_dft.dic 0.008 loop_ _tcod_computation_step _tcod_computation_command _tcod_computation_reference_uuid _tcod_computation_environment _tcod_computation_stdout _tcod_computation_stderr 0 'cd 0; ./_aiidasubmit.sh' c477e5d7-93ac-43fd-9827-99bb442bd867 ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 9dc8a976-0060-4ac8-b215-6a0bf828a21c ; ; ; ; ; ; loop_ _tcod_content_encoding_id _tcod_content_encoding_layer_id _tcod_content_encoding_layer_type quoted-printable 1 quoted-printable base64 1 base64 loop_ _tcod_file_id _tcod_file_name _tcod_file_md5sum _tcod_file_sha1sum _tcod_file_URI _tcod_file_role _tcod_file_contents _tcod_file_content_encoding 0 0/ . . ? ? . . 1 0/aiidainline.py 535e4a8fc46214cf2a85e0031756420e d1d28097f08a27932195b50a36fbd3e3a1742006 ? input ;#!/usr/bin/env runaiida # -*- coding: utf-8 -*- # -*- coding: utf-8 -*- from aiida.orm.data.singlefile import SinglefileData from aiida.orm.calculation.inline import optional_inline __copyright__ = u"Copyright (c), This file is part of the AiiDA platform. For further information please visit http://www.aiida.net/.. All rights reserved." __license__ = "MIT license, see LICENSE.txt file" __version__ = "0.6.0" __authors__ = "The AiiDA team." ase_loops = { '_atom_site': [ '_atom_site_label', '_atom_site_occupancy', '_atom_site_fract_x', '_atom_site_fract_y', '_atom_site_fract_z', '_atom_site_adp_type', '_atom_site_thermal_displace_type', '_atom_site_B_iso_or_equiv', '_atom_site_U_iso_or_equiv', '_atom_site_B_equiv_geom_mean', '_atom_site_U_equiv_geom_mean', '_atom_site_type_symbol', ] } symmetry_tags = [ '_symmetry_equiv_pos_site_id', '_symmetry_equiv_pos_as_xyz', '_symmetry_Int_Tables_number', '_symmetry_space_group_name_H-M', '_symmetry_space_group_name_Hall', '_space_group_symop_id', '_space_group_symop_operation_xyz', '_space_group_symop_sg_id', '_space_group_id', '_space_group_IT_number', '_space_group_name_H-M_alt', '_space_group_name_Hall', ] def has_pycifrw(): """ :return: True if the PyCifRW module can be imported, False otherwise. """ try: import CifFile except ImportError: return False return True def symop_string_from_symop_matrix_tr(matrix, tr=[0, 0, 0], eps=0): """ Construct a CIF representation of symmetry operator plus translation. See International Tables for Crystallography Vol. A. (2002) for definition. :param matrix: 3x3 matrix, representing the symmetry operator :param tr: translation vector of length 3 (default [0, 0, 0]) :param eps: epsilon parameter for fuzzy comparison x == 0 :return: CIF representation of symmetry operator """ import re axes = [ "x", "y", "z" ] parts = ["", "", ""] for i in range(0, 3): for j in range(0, 3): sign = None if matrix[i][j] > eps: sign = "+" elif matrix[i][j] < -eps: sign = "-" if sign: parts[i] = format("{}{}{}".format(parts[i],sign,axes[j])) if tr[i] < -eps or tr[i] > eps: sign = "+" if tr[i] < -eps: sign = "-" parts[i] = format("{}{}{}".format(parts[i],sign,abs(tr[i]))) parts[i] = re.sub('^\+', '', parts[i]) return ",".join(parts) @optional_inline def _get_aiida_structure_ase_inline(cif=None, parameters=None): """ Creates :py:class:`aiida.orm.data.structure.StructureData` using ASE. .. note:: unable to correctly import structures of alloys. .. note:: requires ASE module. """ from aiida.orm.data.structure import StructureData kwargs = {} if parameters is not None: kwargs = parameters.get_dict() return {'structure': StructureData(ase=cif.get_ase(**kwargs))} @optional_inline def _get_aiida_structure_pymatgen_inline(cif=None, parameters=None): """ Creates :py:class:`aiida.orm.data.structure.StructureData` using pymatgen. .. note:: requires pymatgen module. """ from pymatgen.io.cifio import CifParser from aiida.orm.data.structure import StructureData kwargs = {} if parameters is not None: kwargs = parameters.get_dict() kwargs['primitive'] = kwargs.pop('primitive_cell', False) parser = CifParser(cif.get_file_abs_path()) try: struct = parser.get_structures(**kwargs)[0] return {'structure': StructureData(pymatgen_structure=struct)} except IndexError: raise ValueError("pymatgen failed to provide a structure from the cif file") def cif_from_ase(ase, full_occupancies=False, add_fake_biso=False): """ Construct a CIF datablock from the ASE structure. The code is taken from https://wiki.fysik.dtu.dk/ase/epydoc/ase.io.cif-pysrc.html#write_cif, as the original ASE code contains a bug in printing the Hermann-Mauguin symmetry space group symbol. :param ase: ASE "images" :return: array of CIF datablocks """ from numpy import arccos, pi, dot from numpy.linalg import norm if not isinstance(ase, (list, tuple)): ase = [ase] datablocks = [] for i, atoms in enumerate(ase): datablock = dict() cell = atoms.cell a = norm(cell[0]) b = norm(cell[1]) c = norm(cell[2]) alpha = arccos(dot(cell[1], cell[2]) / (b * c)) * 180. / pi beta = arccos(dot(cell[0], cell[2]) / (a * c)) * 180. / pi gamma = arccos(dot(cell[0], cell[1]) / (a * b)) * 180. / pi datablock['_cell_length_a'] = str(a) datablock['_cell_length_b'] = str(b) datablock['_cell_length_c'] = str(c) datablock['_cell_angle_alpha'] = str(alpha) datablock['_cell_angle_beta'] = str(beta) datablock['_cell_angle_gamma'] = str(gamma) if atoms.pbc.all(): datablock['_symmetry_space_group_name_H-M'] = 'P 1' datablock['_symmetry_int_tables_number'] = str(1) datablock['_symmetry_equiv_pos_as_xyz'] = ['x, y, z'] datablock['_atom_site_label'] = [] datablock['_atom_site_fract_x'] = [] datablock['_atom_site_fract_y'] = [] datablock['_atom_site_fract_z'] = [] datablock['_atom_site_type_symbol'] = [] if full_occupancies: datablock['_atom_site_occupancy'] = [] if add_fake_biso: datablock['_atom_site_thermal_displace_type'] = [] datablock['_atom_site_B_iso_or_equiv'] = [] scaled = atoms.get_scaled_positions() no = {} for i, atom in enumerate(atoms): symbol = atom.symbol if symbol in no: no[symbol] += 1 else: no[symbol] = 1 datablock['_atom_site_label'].append(symbol + str(no[symbol])) datablock['_atom_site_fract_x'].append(str(scaled[i][0])) datablock['_atom_site_fract_y'].append(str(scaled[i][1])) datablock['_atom_site_fract_z'].append(str(scaled[i][2])) datablock['_atom_site_type_symbol'].append(symbol) if full_occupancies: datablock['_atom_site_occupancy'].append(str(1.0)) if add_fake_biso: datablock['_atom_site_thermal_displace_type'].append('Biso') datablock['_atom_site_B_iso_or_equiv'].append(str(1.0)) datablocks.append(datablock) return datablocks def pycifrw_from_cif(datablocks, loops=dict(), names=None): """ Constructs PyCifRW's CifFile from an array of CIF datablocks. :param datablocks: an array of CIF datablocks :param loops: optional list of lists of CIF tag loops. :param names: optional list of datablock names :return: CifFile """ import CifFile cif = CifFile.CifFile() if names and len(names) < len(datablocks): raise ValueError("Not enough names supplied for " "datablocks: {} (names) < " "{} (datablocks)".format(len(names), len(datablocks))) for i,values in enumerate(datablocks): name = str(i) if names: name = names[i] cif.NewBlock(name) datablock = cif[name] for loopname in loops.keys(): loopdata = ([[]], [[]]) row_size = None for tag in loops[loopname]: if tag in values: tag_values = values.pop(tag) if not isinstance(tag_values, list): tag_values = [tag_values] if row_size is None: row_size = len(tag_values) elif row_size != len(tag_values): raise ValueError("Number of values for tag " "'{}' is different from " "the others in the same " "loop".format(tag)) loopdata[0][0].append(tag) loopdata[1][0].append(tag_values) if row_size is not None and row_size > 0: datablock.AddCifItem(loopdata) for tag in sorted(values.keys()): datablock[tag] = values[tag] return cif @optional_inline def refine_inline(node): """ Refine (reduce) the cell of :py:class:`aiida.orm.data.cif.CifData`, find and remove symmetrically equivalent atoms. :param node: a :py:class:`aiida.orm.data.cif.CifData` instance. :return: dict with :py:class:`aiida.orm.data.cif.CifData` .. note:: can be used as inline calculation. """ from aiida.orm.data.structure import StructureData, ase_refine_cell if len(node.values.keys()) > 1: raise ValueError("CifData seems to contain more than one data " "block -- multiblock CIF files are not " "supported yet") name = node.values.keys()[0] original_atoms = node.get_ase(index=None) if len(original_atoms) > 1: raise ValueError("CifData seems to contain more than one crystal " "structure -- such refinement is not supported " "yet") original_atoms = original_atoms[0] refined_atoms, symmetry = ase_refine_cell(original_atoms) cif = CifData(ase=refined_atoms) cif.values.dictionary[name] = cif.values.dictionary.pop(str(0)) # Remove all existing symmetry tags before overwriting: for tag in symmetry_tags: cif.values[name].RemoveCifItem(tag) cif.values[name]['_symmetry_space_group_name_H-M'] = symmetry['hm'] cif.values[name]['_symmetry_space_group_name_Hall'] = symmetry['hall'] cif.values[name]['_symmetry_Int_Tables_number'] = symmetry['tables'] cif.values[name]['_symmetry_equiv_pos_as_xyz'] = \ [ symop_string_from_symop_matrix_tr(symmetry['rotations'][i], symmetry['translations'][i]) for i in range(0, len(symmetry['rotations'])) ] # Summary formula has to be calculated from non-reduced set of atoms. cif.values[name]['_chemical_formula_sum'] = \ StructureData(ase=original_atoms).get_formula(mode='hill', separator=' ') # If the number of reduced atoms multiplies the number of non-reduced # atoms, the new Z value can be calculated. if '_cell_formula_units_Z' in node.values[name].keys(): old_Z = node.values[name]['_cell_formula_units_Z'] if len(original_atoms) % len(refined_atoms): new_Z = old_Z * len(original_atoms) / len(refined_atoms) cif.values[name]['_cell_formula_units_Z'] = new_Z return {'cif': cif} def parse_formula(formula): """ Parses the Hill formulae, written with spaces for separators. """ import re contents = {} for part in re.split('\s+', formula): m = re.match('(\D+)([\.\d]+)?', part) specie = m.group(1) quantity = m.group(2) if quantity is None: quantity = 1 else: if re.match('^\d+$', quantity): quantity = int(quantity) else: quantity = float(quantity) contents[specie] = quantity return contents class CifData(SinglefileData): """ Wrapper for Crystallographic Interchange File (CIF) .. note:: the file (physical) is held as the authoritative source of information, so all conversions are done through the physical file: when setting ``ase`` or ``values``, a physical CIF file is generated first, the values are updated from the physical CIF file. """ _set_incompatibilities = [("ase", "file"), ("ase", "values"), ("file", "values")] @classmethod def from_md5(cls, md5): """ Return a list of all CIF files that match a given MD5 hash. .. note:: the hash has to be stored in a ``_md5`` attribute, otherwise the CIF file will not be found. """ queryset = cls.query(dbattributes__key='md5', dbattributes__tval=md5) return list(queryset) @classmethod def get_or_create(cls, filename, use_first=False, store_cif=True): """ Pass the same parameter of the init; if a file with the same md5 is found, that CifData is returned. :param filename: an absolute filename on disk :param use_first: if False (default), raise an exception if more than \ one CIF file is found.\ If it is True, instead, use the first available CIF file. :param bool store_cif: If false, the CifData objects are not stored in the database. default=True. :return (cif, created): where cif is the CifData object, and create is either\ True if the object was created, or False if the object was retrieved\ from the DB. """ import aiida.common.utils import os from aiida.common.exceptions import ParsingError if not os.path.abspath(filename): raise ValueError("filename must be an absolute path") md5 = aiida.common.utils.md5_file(filename) cifs = cls.from_md5(md5) if len(cifs) == 0: if store_cif: instance = cls(file=filename).store() return (instance, True) else: instance = cls(file=filename) return (instance, True) else: if len(cifs) > 1: if use_first: return (cifs[0], False) else: raise ValueError("More than one copy of a CIF file " "with the same MD5 has been found in " "the DB. pks={}".format( ",".join([str(i.pk) for i in cifs]))) else: return (cifs[0], False) def _get_aiida_structure(self, converter='ase', store=False, **kwargs): """ Creates :py:class:`aiida.orm.data.structure.StructureData`. :param converter: specify the converter. Default 'ase'. :param store: if True, intermediate calculation gets stored in the AiiDA database for record. Default False. :param primitive_cell: if True, primitive cell is returned, conventional cell if False. Default False. :return: :py:class:`aiida.orm.data.structure.StructureData` node. """ from aiida.orm.data.parameter import ParameterData import cif # This same module param = ParameterData(dict=kwargs) try: conv_f = getattr(cif, '_get_aiida_structure_{}_inline'.format(converter)) except AttributeError: raise ValueError("No such converter '{}' available".format(converter)) ret_dict = conv_f(cif=self, parameters=param, store=store) return ret_dict['structure'] @property def ase(self): """ ASE object, representing the CIF. .. note:: requires ASE module. """ if self._ase is None: self._ase = self.get_ase() return self._ase def get_ase(self, **kwargs): """ Returns ASE object, representing the CIF. This function differs from the property ``ase`` by the possibility to pass the keyworded arguments (kwargs) to ase.io.cif.read_cif(). .. note:: requires ASE module. """ if not kwargs and self._ase: return self.ase else: from ase.io.cif import read_cif return read_cif(self._get_folder_pathsubfolder.open(self.filename), **kwargs) def set_ase(self, aseatoms): import tempfile cif = cif_from_ase(aseatoms) with tempfile.NamedTemporaryFile() as f: f.write(pycifrw_from_cif(cif, loops=ase_loops).WriteOut()) f.flush() self.set_file(f.name) @ase.setter def ase(self, aseatoms): self.set_ase(aseatoms) @property def values(self): """ PyCifRW structure, representing the CIF datablocks. .. note:: requires PyCifRW module. """ if self._values is None: import CifFile self._values = CifFile.ReadCif(self.get_file_abs_path()) return self._values def set_values(self, values): import tempfile with tempfile.NamedTemporaryFile() as f: f.write(values.WriteOut()) f.flush() self.set_file(f.name) @values.setter def values(self, values): self.set_values(values) def __init__(self, **kwargs): """ Initialises an instance of CifData. """ super(CifData, self).__init__(**kwargs) self._values = None self._ase = None def store(self, *args, **kwargs): """ Store the node. """ self._set_attr('md5', self.generate_md5()) return super(CifData, self).store(*args, **kwargs) def set_file(self, filename): """ Set the file. If the source is set and the MD5 checksum of new file is different from the source, the source has to be deleted. """ super(CifData, self).set_file(filename) md5sum = self.generate_md5() if isinstance(self.source, dict) and \ self.source.get('source_md5', None) is not None and \ self.source['source_md5'] != md5sum: self.source = {} self._set_attr('md5', md5sum) self._values = None self._ase = None self._set_attr('formulae', self.get_formulae()) self._set_attr('spacegroup_numbers', self.get_spacegroup_numbers()) def get_formulae(self, mode='sum'): """ Get the formula. """ formula_tag = "_chemical_formula_{}".format(mode) formulae = [] for datablock in self.values.keys(): formula = None if formula_tag in self.values[datablock].keys(): formula = self.values[datablock][formula_tag] formulae.append(formula) return formulae def get_spacegroup_numbers(self): """ Get the spacegroup international number. """ spg_tags = ["_space_group.it_number", "_space_group_it_number", "_symmetry_int_tables_number"] spacegroup_numbers = [] for datablock in self.values.keys(): spacegroup_number = None correct_tags = [tag for tag in spg_tags if tag in self.values[datablock].keys()] if correct_tags: try: spacegroup_number = int(self.values[datablock][correct_tags[0]]) except ValueError: pass spacegroup_numbers.append(spacegroup_number) return spacegroup_numbers def has_partial_occupancies(self): """ Check if there are float values in the atom occupancies. :return: True if there are partial occupancies, False otherwise. """ # precision epsilon = 1e-6 tag = "_atom_site_occupancy" partial_occupancies = False for datablock in self.values.keys(): if tag in self.values[datablock].keys(): for site in self.values[datablock][tag]: # find the float number in the string bracket = site.find('(') if bracket == -1: # no bracket found if abs(float(site)-1) > epsilon: partial_occupancies = True else: # bracket, cut string if abs(float(site[0:bracket])-1)> epsilon: partial_occupancies = True return partial_occupancies def has_attached_hydrogens(self): """ Check if there are hydrogens without coordinates, specified as attached to the atoms of the structure. :return: True if there are attached hydrogens, False otherwise. """ tag = '_atom_site_attached_hydrogens' for datablock in self.values.keys(): if tag in self.values[datablock].keys(): for value in self.values[datablock][tag]: if value != '.' and value != '?' and value != '0': return True return False def generate_md5(self): """ Generate MD5 hash of the file's contents on-the-fly. """ import aiida.common.utils from aiida.common.exceptions import ValidationError abspath = self.get_file_abs_path() if not abspath: raise ValidationError("No valid CIF was passed!") return aiida.common.utils.md5_file(abspath) def _prepare_cif(self): """ Write the given CIF file to a string of format CIF. """ # If values have been changed and node is not stored, # the file is updated. if self._values and not self.is_stored: self.values = self._values with self._get_folder_pathsubfolder.open(self.filename) as f: return f.read() def _prepare_tcod(self, **kwargs): """ Write the given CIF to a string of format TCOD CIF. """ from aiida.tools.dbexporters.tcod import export_cif return export_cif(self,**kwargs) def _get_object_ase(self): """ Converts CifData to ase.Atoms :return: an ase.Atoms object """ return self.ase def _get_object_pycifrw(self): """ Converts CifData to PyCIFRW.CifFile :return: a PyCIFRW.CifFile object """ return self.values def _validate(self): """ Validate the structure. """ from aiida.common.exceptions import ValidationError super(CifData, self)._validate() try: attr_md5 = self.get_attr('md5') except AttributeError: raise ValidationError("attribute 'md5' not set.") md5 = self.generate_md5() if attr_md5 != md5: raise ValidationError("Attribute 'md5' says '{}' but '{}' was " "parsed instead.".format( attr_md5, md5)) for key, value in _get_aiida_structure_ase_inline( cif=load_node('7f097080-8397-4d6b-9f6c-8cb1fe86e3ed'), parameters=load_node('2aaa3c55-766b-4c4a-b232-daa629f6bd35') )[1].iteritems(): value.store() ; . 2 0/_aiidasubmit.sh ad2ffcf8eab9bc80ff0e0e1492515899 6f431bfb9bde6677919e97baa4308aa3902822c8 ? script ;#!/bin/bash verdi run aiidainline.py ; . 3 1/ . . ? ? . . 4 1/.aiida/ . . ? input . . 5 1/.aiida/calcinfo.json d57b940dfa4889c611593199e9b7f1a2 ee2b665e814f270516917f301f664e92d03dcaf8 ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "uuid": "9dc8a976-0060-4ac8-b215-6a0bf828a21c", "remote_symlink_list": [], "local_copy_list": [["/home/aiida/.aiida/repository/repository/node/ce/38/723f-c714-46e1-977f-58e80753f4a7/path/K.pbesol-spn-rrkjus_psl.1.0.0.UPF", "./pseudo/K.pbesol-spn-rrkjus_psl.1.0.0.UPF"], ["/home/aiida/.aiida/repository/repository/node/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ta_pbesol_v1.uspp.F.UPF", "./pseudo/ta_pbesol_v1.uspp.F.UPF"], ["/home/aiida/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "cmdline_params": ["-in", "aiida.in"], "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "remote_copy_list": []}' . 6 1/.aiida/job_tmpl.json dce198c70e2dfdff094f82089e888a8f 63c0f1de03f5567f5ad8a0aa4e83a8e38f6b68c1 ? input '{"codes_run_mode": "SERIAL", "prepend_text": "", "import_sys_environment": true, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "max_wallclock_seconds": 600, "job_resource": {"num_cores_per_mpiproc": null, "num_cores_per_machine": null, "num_mpiprocs_per_machine": 1, "num_machines": 1}, "rerunnable": false, "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "job_name": "aiida-4891"}' . 7 1/_aiidasubmit.sh 3694d3e9d469ad2836c9a07732087e0a d67ef48a094ef107008428ffd7cd660525a9587b ? script ;#!/bin/bash #PBS -r n #PBS -m n #PBS -N aiida-4891 #PBS -V #PBS -o _scheduler-stdout.txt #PBS -e _scheduler-stderr.txt #PBS -l walltime=00:10:00 #PBS -l select=1:mpiprocs=1 cd "$PBS_O_WORKDIR" 'mpirun' '-np' '1' '/home/aiida/espresso-5.1/bin/pw.x' '-in' 'aiida.in' > 'aiida.out' ; . 8 1/aiida.in 6f82678a01fc893121d53ed5f8709043 6dc68301cdfed6af7c43d1f32c866f64eea3e956 ? input ;&CONTROL calculation = 'vc-relax' max_seconds = 600 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 1.0000000000d-02 ecutrho = 400 ecutwfc = 50 ibrav = 0 nat = 5 ntyp = 3 occupations = 'smearing' smearing = 'mv' / &ELECTRONS conv_thr = 1.0000000000d-10 / &IONS / &CELL / ATOMIC_SPECIES K 39.0983 K.pbesol-spn-rrkjus_psl.1.0.0.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Ta 180.9479 ta_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom K 0.0000000000 0.0000000000 0.0000000000 Ta 1.9905000000 1.9905000000 1.9905000000 O 1.9905000000 1.9905000000 0.0000000000 O 1.9905000000 0.0000000000 1.9905000000 O 0.0000000000 1.9905000000 1.9905000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 3.9810000000 0.0000000000 0.0000000000 0.0000000000 3.9810000000 0.0000000000 0.0000000000 0.0000000000 3.9810000000 ; . 9 1/out/ . . ? input . . 10 1/pseudo/ . . ? input . . 11 1/aiida.out 6c5300c7c5d2171dfa072cbbcefc2572 3e3d32583494841499eee069ad1bba29ef4a9c7a ? output ; Program PWSCF v.5.1 starts on 4Nov2016 at 15: 5:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.pbesol-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1789 885 277 57555 20341 3407 bravais-lattice index = 0 lattice parameter (alat) = 7.5230 a.u. unit-cell volume = 425.7681 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) nstep = 50 celldm(1)= 7.523000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for K read from file: ./pseudo/K.pbesol-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c09b26e904fd37fda5ba5cbae6f9a7a Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 1165 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbesol_v1.uspp.F.UPF MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94790 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 K tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 K tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 57555 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 20341 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 2560, 24) NL pseudopotentials 3.20 Mb ( 2560, 82) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.44 Mb ( 57555) G-vector shells 0.44 Mb ( 57555) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.75 Mb ( 2560, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 13.50 Mb ( 110592, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.096238 starting charge 39.98039, renormalised to 40.00000 negative rho (up, down): 9.628E-02 0.000E+00 Starting wfc are 33 randomized atomic wfcs total cpu time spent up to now is 23.6 secs per-process dynamical memory: 52.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 9.974E-02 0.000E+00 total cpu time spent up to now is 28.9 secs total energy = -296.84491672 Ry Harris-Foulkes estimate = -298.10508039 Ry estimated scf accuracy < 1.61797865 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 4.0 negative rho (up, down): 1.009E-01 0.000E+00 total cpu time spent up to now is 35.7 secs total energy = -296.63994394 Ry Harris-Foulkes estimate = -298.66399424 Ry estimated scf accuracy < 5.24125220 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 3.2 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 41.9 secs total energy = -297.68344796 Ry Harris-Foulkes estimate = -297.71131814 Ry estimated scf accuracy < 0.09326314 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 2.5 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 47.2 secs total energy = -297.67410524 Ry Harris-Foulkes estimate = -297.68970987 Ry estimated scf accuracy < 0.02985854 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-05, avg # of iterations = 2.9 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 53.0 secs total energy = -297.68248996 Ry Harris-Foulkes estimate = -297.68312494 Ry estimated scf accuracy < 0.00218496 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 1.9 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 58.2 secs total energy = -297.68207969 Ry Harris-Foulkes estimate = -297.68233365 Ry estimated scf accuracy < 0.00045520 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.7 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 64.6 secs total energy = -297.68221089 Ry Harris-Foulkes estimate = -297.68222127 Ry estimated scf accuracy < 0.00002976 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-08, avg # of iterations = 2.1 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 69.9 secs total energy = -297.68221237 Ry Harris-Foulkes estimate = -297.68221397 Ry estimated scf accuracy < 0.00000317 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-09, avg # of iterations = 2.5 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 75.8 secs total energy = -297.68221315 Ry Harris-Foulkes estimate = -297.68221318 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 2.8 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 82.3 secs total energy = -297.68221316 Ry Harris-Foulkes estimate = -297.68221318 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 87.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -58.7009 -25.2313 -25.2313 -25.2313 -18.3401 -8.6909 -7.9691 -7.9691 -1.9705 -1.9705 -1.9705 6.3292 6.3292 6.3292 7.6816 7.6816 7.6816 8.1399 8.1399 8.1399 10.8936 10.8936 10.8936 15.2785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 2545 PWs) bands (ev): -58.7008 -25.2767 -25.2294 -25.2294 -18.3249 -8.5910 -7.9568 -7.5945 -1.9500 -1.9500 -1.8924 4.8715 6.2569 6.2569 6.9364 6.9364 7.0622 7.4318 7.9758 7.9758 10.9741 12.4229 12.4229 15.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2560 PWs) bands (ev): -58.7007 -25.3214 -25.2275 -25.2275 -18.3098 -8.5910 -7.9444 -7.0260 -1.9293 -1.9293 -1.8129 3.2780 6.1702 6.1702 6.4191 6.4191 6.5796 7.2031 7.9099 7.9099 11.0586 13.8088 13.8088 15.6680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2556 PWs) bands (ev): -58.7007 -25.2749 -25.2741 -25.2275 -18.3136 -8.3960 -7.6730 -7.5599 -1.9765 -1.9218 -1.8680 4.8057 4.9037 5.5205 6.1528 6.5682 7.1728 7.4270 7.4892 8.0863 12.3907 12.5517 13.2194 16.2003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2546 PWs) bands (ev): -58.7006 -25.3188 -25.2722 -25.2255 -18.3022 -8.3349 -7.6295 -7.0598 -1.9491 -1.8932 -1.8929 3.2676 4.7793 4.9095 6.0190 6.1827 7.1082 7.3399 7.3467 8.2188 12.5241 13.8288 14.3158 16.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2544 PWs) bands (ev): -58.7005 -25.3162 -25.3162 -25.2236 -18.2945 -8.2092 -7.0940 -7.0940 -1.9640 -1.9640 -1.8564 3.1947 3.3234 4.1238 5.8710 5.8710 7.1189 7.3097 7.3097 8.7278 13.8490 13.8490 15.1451 16.5140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0495 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 2542 PWs) bands (ev): -58.7006 -25.2730 -25.2720 -25.2720 -18.3039 -8.0103 -7.5340 -7.5340 -2.0330 -2.0330 -1.8229 4.7302 4.9138 4.9138 5.5450 5.6986 5.6986 7.9216 7.9216 8.1941 13.1998 13.3355 13.3355 17.5936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2534 PWs) bands (ev): -58.7005 -25.3164 -25.2704 -25.2698 -18.2941 -7.8739 -7.5075 -7.0539 -2.0911 -2.0031 -1.9167 3.2695 4.7890 4.9371 4.9387 5.2175 5.7373 7.9435 8.0826 8.3170 13.3603 14.3108 14.4214 18.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2528 PWs) bands (ev): -58.7004 -25.3140 -25.3140 -25.2681 -18.2861 -7.6550 -7.0488 -7.0488 -2.1082 -2.1082 -2.0631 3.2144 3.3310 4.4730 5.0221 5.1948 5.1948 8.1999 8.1999 8.7482 14.4109 14.4109 15.2196 17.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0053 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2512 PWs) bands (ev): -58.7003 -25.3117 -25.3117 -25.3117 -18.2776 -7.0016 -7.0016 -7.0016 -2.2526 -2.2526 -2.2526 3.1777 3.3386 3.3386 4.8105 4.8105 4.8105 8.7688 8.7688 8.7688 15.2891 15.2891 15.2891 17.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9399 0.9399 0.9399 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8755 ev ! total energy = -297.68221317 Ry Harris-Foulkes estimate = -297.68221317 Ry estimated scf accuracy < 3.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -71.44887028 Ry hartree contribution = 56.44469220 Ry xc contribution = -74.93363030 Ry ewald contribution = -207.74471826 Ry smearing contrib. (-TS) = 0.00031347 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.025E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.025E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 8.90 0.00006049 0.00000000 0.00000000 8.90 0.00 0.00 0.00000000 0.00006049 0.00000000 0.00 8.90 0.00 0.00000000 0.00000000 0.00006049 0.00 0.00 8.90 kinetic stress (kbar) 24734.71 0.00 0.00 0.00 24734.71 0.00 0.00 0.00 24734.71 local stress (kbar) 2106.72 -0.00 -0.00 -0.00 2106.72 -0.00 -0.00 -0.00 2106.72 nonloc. stress (kbar) -3318.30 0.00 0.00 0.00 -3318.30 0.00 0.00 0.00 -3318.30 hartree stress (kbar) 6500.64 -0.00 0.00 -0.00 6500.64 0.00 0.00 0.00 6500.64 exc-cor stress (kbar) 5066.31 -0.00 -0.00 -0.00 5066.31 0.00 -0.00 0.00 5066.31 corecor stress (kbar) -11155.56 0.00 0.00 0.00 -11155.56 0.00 0.00 0.00 -11155.56 ewald stress (kbar) -23925.62 0.00 -0.00 0.00 -23925.62 -0.00 -0.00 -0.00 -23925.62 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -297.6822131695 Ry new trust radius = 0.0062408037 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 427.70265 a.u.^3 ( 63.37899 Ang^3 ) CELL_PARAMETERS (angstrom) 3.987020272 0.000000000 0.000000000 0.000000000 3.987020272 0.000000000 0.000000000 0.000000000 3.987020272 ATOMIC_POSITIONS (angstrom) K 0.000000000 0.000000000 0.000000000 Ta 1.993510136 1.993510136 1.993510136 O 1.993510136 1.993510136 0.000000000 O 1.993510136 0.000000000 1.993510136 O 0.000000000 1.993510136 1.993510136 Writing output data file aiida.save Check: negative starting charge= -0.096238 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.096258 negative rho (up, down): 1.029E-01 0.000E+00 extrapolated charge 40.18083, renormalised to 40.00000 total cpu time spent up to now is 168.4 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.8 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 175.7 secs total energy = -297.68023985 Ry Harris-Foulkes estimate = -297.44175679 Ry estimated scf accuracy < 0.00133666 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 4.0 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 183.6 secs total energy = -297.68206546 Ry Harris-Foulkes estimate = -297.68343096 Ry estimated scf accuracy < 0.00374229 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 2.0 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 189.6 secs total energy = -297.68233570 Ry Harris-Foulkes estimate = -297.68245416 Ry estimated scf accuracy < 0.00042956 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.5 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 194.9 secs total energy = -297.68232582 Ry Harris-Foulkes estimate = -297.68235764 Ry estimated scf accuracy < 0.00025367 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-07, avg # of iterations = 1.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 200.4 secs total energy = -297.68229187 Ry Harris-Foulkes estimate = -297.68232854 Ry estimated scf accuracy < 0.00017458 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 1.1 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 205.6 secs total energy = -297.68225947 Ry Harris-Foulkes estimate = -297.68229558 Ry estimated scf accuracy < 0.00008255 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 2.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 211.9 secs total energy = -297.68226722 Ry Harris-Foulkes estimate = -297.68226958 Ry estimated scf accuracy < 0.00000405 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.5 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 218.2 secs total energy = -297.68226814 Ry Harris-Foulkes estimate = -297.68226817 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 2.3 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 224.3 secs total energy = -297.68226819 Ry Harris-Foulkes estimate = -297.68226817 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.8 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 230.0 secs total energy = -297.68226813 Ry Harris-Foulkes estimate = -297.68226821 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.3 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 235.8 secs total energy = -297.68226816 Ry Harris-Foulkes estimate = -297.68226816 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-12, avg # of iterations = 2.6 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 242.0 secs total energy = -297.68226816 Ry Harris-Foulkes estimate = -297.68226816 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-12, avg # of iterations = 1.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 247.2 secs total energy = -297.68226816 Ry Harris-Foulkes estimate = -297.68226816 Ry estimated scf accuracy < 5.3E-10 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-12, avg # of iterations = 1.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 252.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -58.7910 -25.3140 -25.3140 -25.3140 -18.4063 -8.7373 -8.0166 -8.0166 -2.0353 -2.0353 -2.0353 6.2640 6.2640 6.2640 7.6259 7.6259 7.6259 8.0749 8.0749 8.0749 10.8213 10.8213 10.8213 15.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2496 ( 2545 PWs) bands (ev): -58.7910 -25.3584 -25.3121 -25.3121 -18.3915 -8.6367 -8.0044 -7.6481 -2.0151 -2.0151 -1.9589 4.8123 6.1956 6.1956 6.8815 6.8815 7.0057 7.3786 7.9120 7.9120 10.9008 12.3407 12.3407 15.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4992 ( 2560 PWs) bands (ev): -58.7909 -25.4021 -25.3103 -25.3103 -18.3767 -8.6352 -7.9922 -7.0888 -1.9947 -1.9947 -1.8810 3.2309 6.1195 6.1195 6.3576 6.3576 6.5262 7.1519 7.8464 7.8464 10.9841 13.7158 13.7158 15.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2496 0.2496 ( 2556 PWs) bands (ev): -58.7909 -25.3566 -25.3558 -25.3103 -18.3804 -8.4429 -7.7256 -7.6136 -2.0414 -1.9874 -1.9349 4.7473 4.8463 5.4714 6.0955 6.5184 7.1188 7.3696 7.4222 8.0275 12.3085 12.4681 13.1328 16.0818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2496-0.4992 ( 2546 PWs) bands (ev): -58.7908 -25.3995 -25.3540 -25.3084 -18.3693 -8.3812 -7.6823 -7.1218 -2.0146 -1.9596 -1.9593 3.2205 4.7364 4.8505 5.9705 6.1297 7.0529 7.2717 7.2907 8.1594 12.4404 13.7356 14.2209 16.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4992-0.4992 ( 2544 PWs) bands (ev): -58.7907 -25.3970 -25.3970 -25.3065 -18.3617 -8.2561 -7.1552 -7.1552 -2.0297 -2.0297 -1.9233 3.1443 3.2799 4.0848 5.8247 5.8247 7.0466 7.2522 7.2522 8.6654 13.7556 13.7556 15.0441 16.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0491 0.0000 0.0000 0.0000 0.0000 k = 0.2496 0.2496 0.2496 ( 2542 PWs) bands (ev): -58.7908 -25.3547 -25.3537 -25.3537 -18.3709 -8.0620 -7.5880 -7.5880 -2.0967 -2.0967 -1.8907 4.6745 4.8567 4.8567 5.4907 5.6500 5.6500 7.8632 7.8632 8.1352 13.1116 13.2480 13.2480 17.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2496 0.2496-0.4992 ( 2534 PWs) bands (ev): -58.7907 -25.3972 -25.3522 -25.3517 -18.3614 -7.9259 -7.5619 -7.1159 -2.1535 -2.0676 -1.9827 3.2224 4.7457 4.8767 4.8818 5.1696 5.6864 7.8859 8.0230 8.2575 13.2713 14.2153 14.3253 18.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2496-0.4992-0.4992 ( 2528 PWs) bands (ev): -58.7906 -25.3948 -25.3948 -25.3500 -18.3535 -7.7087 -7.1108 -7.1108 -2.1708 -2.1708 -2.1260 3.1637 3.2875 4.4289 4.9621 5.1469 5.1469 8.1403 8.1403 8.6856 14.3143 14.3143 15.1170 17.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0052 0.0000 0.0000 0.0000 0.0000 k =-0.4992-0.4992-0.4992 ( 2512 PWs) bands (ev): -58.7905 -25.3927 -25.3927 -25.3927 -18.3452 -7.0645 -7.0645 -7.0645 -2.3122 -2.3122 -2.3122 3.1229 3.2951 3.2951 4.7619 4.7619 4.7619 8.7060 8.7060 8.7060 15.1851 15.1851 15.1851 17.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9405 0.9405 0.9405 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8128 ev ! total energy = -297.68226816 Ry Harris-Foulkes estimate = -297.68226816 Ry estimated scf accuracy < 6.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -71.90401201 Ry hartree contribution = 56.56896766 Ry xc contribution = -74.91650672 Ry ewald contribution = -207.43103041 Ry smearing contrib. (-TS) = 0.00031333 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.025E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.025E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.50 -0.00000339 0.00000000 0.00000000 -0.50 0.00 0.00 0.00000000 -0.00000339 0.00000000 0.00 -0.50 0.00 0.00000000 0.00000000 -0.00000339 0.00 0.00 -0.50 kinetic stress (kbar) 24611.76 0.00 0.00 0.00 24611.76 0.00 0.00 0.00 24611.76 local stress (kbar) 2044.26 0.00 -0.00 0.00 2044.26 0.00 -0.00 0.00 2044.26 nonloc. stress (kbar) -3300.86 0.00 0.00 0.00 -3300.86 0.00 0.00 0.00 -3300.86 hartree stress (kbar) 6485.49 -0.00 0.00 -0.00 6485.49 -0.00 0.00 -0.00 6485.49 exc-cor stress (kbar) 5044.93 0.00 0.00 0.00 5044.93 0.00 0.00 0.00 5044.93 corecor stress (kbar) -11104.65 0.00 -0.00 0.00 -11104.65 0.00 -0.00 0.00 -11104.65 ewald stress (kbar) -23781.44 0.00 -0.00 0.00 -23781.44 -0.00 -0.00 -0.00 -23781.44 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 2 scf cycles and 1 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -297.6822681571 Ry Begin final coordinates new unit-cell volume = 427.70265 a.u.^3 ( 63.37899 Ang^3 ) CELL_PARAMETERS (angstrom) 3.987020272 0.000000000 0.000000000 0.000000000 3.987020272 0.000000000 0.000000000 0.000000000 3.987020272 ATOMIC_POSITIONS (angstrom) K 0.000000000 0.000000000 0.000000000 Ta 1.993510136 1.993510136 1.993510136 O 1.993510136 1.993510136 0.000000000 O 1.993510136 0.000000000 1.993510136 O 0.000000000 1.993510136 1.993510136 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1789 885 277 57747 20341 3407 bravais-lattice index = 0 lattice parameter (alat) = 7.5230 a.u. unit-cell volume = 427.7026 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) celldm(1)= 7.523000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.001512 0.000000 0.000000 ) a(2) = ( 0.000000 1.001512 0.000000 ) a(3) = ( 0.000000 0.000000 1.001512 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.998490 0.000000 0.000000 ) b(2) = ( 0.000000 0.998490 0.000000 ) b(3) = ( 0.000000 0.000000 0.998490 ) PseudoPot. # 1 for K read from file: ./pseudo/K.pbesol-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c09b26e904fd37fda5ba5cbae6f9a7a Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 1165 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbesol_v1.uspp.F.UPF MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94790 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 K tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5007561 0.5007561 0.5007561 ) 3 O tau( 3) = ( 0.5007561 0.5007561 0.0000000 ) 4 O tau( 4) = ( 0.5007561 0.0000000 0.5007561 ) 5 O tau( 5) = ( 0.0000000 0.5007561 0.5007561 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 K tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2496225), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.4992450), wk = 0.0937500 k( 4) = ( 0.0000000 0.2496225 0.2496225), wk = 0.3750000 k( 5) = ( 0.0000000 0.2496225 -0.4992450), wk = 0.3750000 k( 6) = ( 0.0000000 -0.4992450 -0.4992450), wk = 0.0937500 k( 7) = ( 0.2496225 0.2496225 0.2496225), wk = 0.2500000 k( 8) = ( 0.2496225 0.2496225 -0.4992450), wk = 0.3750000 k( 9) = ( 0.2496225 -0.4992450 -0.4992450), wk = 0.1875000 k( 10) = ( -0.4992450 -0.4992450 -0.4992450), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 57747 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 20341 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 2562, 24) NL pseudopotentials 3.21 Mb ( 2562, 82) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.44 Mb ( 57747) G-vector shells 0.00 Mb ( 481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.75 Mb ( 2562, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 13.50 Mb ( 110592, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.096258 starting charge 39.98039, renormalised to 40.00000 negative rho (up, down): 9.630E-02 0.000E+00 Starting wfc are 33 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 317.4 secs per-process dynamical memory: 54.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 11.8 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 328.6 secs total energy = -296.89179701 Ry Harris-Foulkes estimate = -298.11308624 Ry estimated scf accuracy < 1.56867516 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 4.0 negative rho (up, down): 1.007E-01 0.000E+00 total cpu time spent up to now is 335.5 secs total energy = -296.67568040 Ry Harris-Foulkes estimate = -298.61587494 Ry estimated scf accuracy < 5.00192562 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 2.9 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 341.8 secs total energy = -297.68407766 Ry Harris-Foulkes estimate = -297.71255806 Ry estimated scf accuracy < 0.09721107 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 2.5 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 347.1 secs total energy = -297.67400713 Ry Harris-Foulkes estimate = -297.69002624 Ry estimated scf accuracy < 0.03084682 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-05, avg # of iterations = 2.9 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 353.0 secs total energy = -297.68255611 Ry Harris-Foulkes estimate = -297.68317641 Ry estimated scf accuracy < 0.00213626 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 2.4 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 358.2 secs total energy = -297.68247872 Ry Harris-Foulkes estimate = -297.68271098 Ry estimated scf accuracy < 0.00041753 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 3.1 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 364.6 secs total energy = -297.68230301 Ry Harris-Foulkes estimate = -297.68231285 Ry estimated scf accuracy < 0.00002819 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-08, avg # of iterations = 2.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 369.9 secs total energy = -297.68230439 Ry Harris-Foulkes estimate = -297.68230583 Ry estimated scf accuracy < 0.00000281 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-09, avg # of iterations = 2.5 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 375.9 secs total energy = -297.68230509 Ry Harris-Foulkes estimate = -297.68230513 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.5 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 383.6 secs total energy = -297.68230511 Ry Harris-Foulkes estimate = -297.68230512 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-11, avg # of iterations = 2.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 388.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -58.7910 -25.3140 -25.3140 -25.3140 -18.4063 -8.7373 -8.0165 -8.0165 -2.0353 -2.0353 -2.0353 6.2640 6.2640 6.2640 7.6260 7.6260 7.6260 8.0749 8.0749 8.0749 10.8213 10.8213 10.8213 15.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2496 ( 2545 PWs) bands (ev): -58.7909 -25.3584 -25.3121 -25.3121 -18.3915 -8.6367 -8.0044 -7.6480 -2.0151 -2.0151 -1.9589 4.8123 6.1956 6.1956 6.8816 6.8816 7.0058 7.3786 7.9121 7.9121 10.9008 12.3408 12.3408 15.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4992 ( 2560 PWs) bands (ev): -58.7908 -25.4020 -25.3102 -25.3102 -18.3768 -8.6352 -7.9921 -7.0888 -1.9947 -1.9947 -1.8810 3.2309 6.1196 6.1196 6.3576 6.3576 6.5262 7.1519 7.8465 7.8465 10.9841 13.7159 13.7159 15.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2496 0.2496 ( 2556 PWs) bands (ev): -58.7908 -25.3566 -25.3558 -25.3102 -18.3804 -8.4428 -7.7256 -7.6135 -2.0414 -1.9874 -1.9349 4.7473 4.8463 5.4714 6.0955 6.5185 7.1188 7.3696 7.4222 8.0275 12.3086 12.4681 13.1329 16.0818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2496-0.4992 ( 2562 PWs) bands (ev): -58.7907 -25.3995 -25.3540 -25.3084 -18.3693 -8.3812 -7.6822 -7.1217 -2.0146 -1.9597 -1.9594 3.2206 4.7365 4.8505 5.9704 6.1297 7.0530 7.2717 7.2907 8.1594 12.4404 13.7356 14.2209 16.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4992-0.4992 ( 2544 PWs) bands (ev): -58.7906 -25.3970 -25.3970 -25.3065 -18.3618 -8.2561 -7.1552 -7.1552 -2.0297 -2.0297 -1.9233 3.1444 3.2800 4.0848 5.8247 5.8247 7.0467 7.2522 7.2522 8.6654 13.7557 13.7557 15.0442 16.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0491 0.0000 0.0000 0.0000 0.0000 k = 0.2496 0.2496 0.2496 ( 2560 PWs) bands (ev): -58.7907 -25.3547 -25.3537 -25.3537 -18.3709 -8.0619 -7.5879 -7.5879 -2.0967 -2.0967 -1.8908 4.6745 4.8567 4.8567 5.4907 5.6500 5.6500 7.8633 7.8633 8.1352 13.1116 13.2480 13.2480 17.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2496 0.2496-0.4992 ( 2554 PWs) bands (ev): -58.7906 -25.3972 -25.3522 -25.3517 -18.3614 -7.9259 -7.5618 -7.1159 -2.1536 -2.0677 -1.9828 3.2224 4.7457 4.8767 4.8818 5.1696 5.6864 7.8859 8.0230 8.2575 13.2713 14.2153 14.3252 18.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2496-0.4992-0.4992 ( 2528 PWs) bands (ev): -58.7905 -25.3948 -25.3948 -25.3499 -18.3535 -7.7087 -7.1107 -7.1107 -2.1708 -2.1708 -2.1261 3.1637 3.2875 4.4289 4.9621 5.1469 5.1469 8.1403 8.1403 8.6857 14.3143 14.3143 15.1170 17.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0052 0.0000 0.0000 0.0000 0.0000 k =-0.4992-0.4992-0.4992 ( 2512 PWs) bands (ev): -58.7904 -25.3926 -25.3926 -25.3926 -18.3452 -7.0644 -7.0644 -7.0644 -2.3122 -2.3122 -2.3122 3.1229 3.2951 3.2951 4.7619 4.7619 4.7619 8.7061 8.7061 8.7061 15.1851 15.1851 15.1851 17.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9405 0.9405 0.9405 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8129 ev ! total energy = -297.68230511 Ry Harris-Foulkes estimate = -297.68230512 Ry estimated scf accuracy < 5.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -71.90404037 Ry hartree contribution = 56.56894032 Ry xc contribution = -74.91648798 Ry ewald contribution = -207.43103041 Ry smearing contrib. (-TS) = 0.00031333 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.025E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.025E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.50 -0.00000338 0.00000000 0.00000000 -0.50 0.00 0.00 0.00000000 -0.00000338 0.00000000 0.00 -0.50 0.00 0.00000000 0.00000000 -0.00000338 0.00 0.00 -0.50 kinetic stress (kbar) 24611.77 0.00 0.00 0.00 24611.77 0.00 0.00 0.00 24611.77 local stress (kbar) 2044.22 0.00 0.00 0.00 2044.22 -0.00 0.00 -0.00 2044.22 nonloc. stress (kbar) -3300.80 0.00 0.00 0.00 -3300.80 0.00 0.00 0.00 -3300.80 hartree stress (kbar) 6485.48 0.00 -0.00 0.00 6485.48 0.00 -0.00 0.00 6485.48 exc-cor stress (kbar) 5044.92 0.00 0.00 0.00 5044.92 -0.00 0.00 -0.00 5044.92 corecor stress (kbar) -11104.65 -0.00 0.00 -0.00 -11104.65 -0.00 0.00 -0.00 -11104.65 ewald stress (kbar) -23781.44 0.00 -0.00 0.00 -23781.44 -0.00 -0.00 -0.00 -23781.44 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 29.20s CPU 29.87s WALL ( 2 calls) electrons : 208.10s CPU 219.53s WALL ( 3 calls) update_pot : 20.78s CPU 21.38s WALL ( 1 calls) forces : 33.87s CPU 35.12s WALL ( 3 calls) stress : 93.52s CPU 97.71s WALL ( 3 calls) Called by init_run: wfcinit : 3.21s CPU 3.31s WALL ( 2 calls) potinit : 5.30s CPU 5.42s WALL ( 2 calls) Called by electrons: c_bands : 117.75s CPU 124.90s WALL ( 36 calls) sum_band : 50.88s CPU 53.49s WALL ( 36 calls) v_of_rho : 4.88s CPU 5.08s WALL ( 39 calls) v_h : 0.20s CPU 0.22s WALL ( 39 calls) v_xc : 5.38s CPU 5.61s WALL ( 45 calls) newd : 36.84s CPU 38.39s WALL ( 39 calls) mix_rho : 0.56s CPU 0.57s WALL ( 36 calls) Called by c_bands: init_us_2 : 3.82s CPU 4.06s WALL ( 800 calls) cegterg : 109.66s CPU 116.37s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 360 calls) addusdens : 33.36s CPU 35.14s WALL ( 36 calls) Called by *egterg: h_psi : 72.10s CPU 76.77s WALL ( 1366 calls) s_psi : 12.41s CPU 12.97s WALL ( 1366 calls) g_psi : 0.55s CPU 0.61s WALL ( 986 calls) cdiaghg : 2.72s CPU 2.89s WALL ( 1336 calls) cegterg:over : 10.21s CPU 10.65s WALL ( 986 calls) cegterg:upda : 5.86s CPU 6.15s WALL ( 986 calls) cegterg:last : 3.90s CPU 4.12s WALL ( 370 calls) Called by h_psi: h_psi:vloc : 46.10s CPU 49.65s WALL ( 1366 calls) h_psi:vnl : 25.76s CPU 26.85s WALL ( 1366 calls) add_vuspsi : 12.54s CPU 13.08s WALL ( 1366 calls) General routines calbec : 19.08s CPU 19.98s WALL ( 1786 calls) fft : 2.60s CPU 2.70s WALL ( 688 calls) ffts : 0.11s CPU 0.12s WALL ( 75 calls) fftw : 46.62s CPU 49.92s WALL ( 53658 calls) interpolate : 0.45s CPU 0.47s WALL ( 75 calls) PWSCF : 6m27.15s CPU 6m45.63s WALL This run was terminated on: 15:12:43 4Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ; . 12 1/data-file.xml a562f3aaad0295524300f0cc41d406d6 6e703420cabf87a0eac3e40a83c02384a78c71d9 ? output ;
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requires ASE module.\n \"\"\"\n from aiida.orm.data.struct= ure import StructureData\n\n kwargs =3D {}\n if parameters is not Non= e:\n kwargs =3D parameters.get_dict()\n return {'structure': Stru= ctureData(ase=3Dcif.get_ase(**kwargs))}\n", "source_file": "# -*- coding: u= tf-8 -*-\nfrom aiida.orm.data.singlefile import SinglefileData\nfrom aiida.= orm.calculation.inline import optional_inline\n\n__copyright__ =3D u\"Copyr= ight (c), This file is part of the AiiDA platform. For further information = please visit http://www.aiida.net/.. All rights reserved.\"\n__license__ = =3D \"MIT license, see LICENSE.txt file\"\n__version__ =3D \"0.6.0\"\n__aut= hors__ =3D \"The AiiDA team.\"\n\nase_loops =3D {\n '_atom_site': [\n = '_atom_site_label',\n '_atom_site_occupancy',\n '_atom_s= ite_fract_x',\n '_atom_site_fract_y',\n '_atom_site_fract_z',= \n '_atom_site_adp_type',\n '_atom_site_thermal_displace_type= ',\n '_atom_site_B_iso_or_equiv',\n '_atom_site_U_iso_or_equi= v',\n '_atom_site_B_equiv_geom_mean',\n '_atom_site_U_equiv_g= eom_mean',\n '_atom_site_type_symbol',\n ]\n}\n\nsymmetry_tags = =3D [\n '_symmetry_equiv_pos_site_id',\n '_symmetry_equiv_pos_as_xyz'= ,\n\n '_symmetry_Int_Tables_number',\n '_symmetry_space_group_name_H-= M',\n '_symmetry_space_group_name_Hall',\n\n '_space_group_symop_id',= \n '_space_group_symop_operation_xyz',\n '_space_group_symop_sg_id',\= n\n '_space_group_id',\n '_space_group_IT_number',\n '_space_group= _name_H-M_alt',\n '_space_group_name_Hall',\n]\n\ndef has_pycifrw():\n = \"\"\"\n :return: True if the PyCifRW module can be imported, False ot= herwise.\n \"\"\"\n try:\n import CifFile\n except ImportEr= ror:\n return False\n return True\n\n\ndef symop_string_from_symo= p_matrix_tr(matrix, tr=3D[0, 0, 0], eps=3D0):\n \"\"\"\n Construct a = CIF representation of symmetry operator plus translation.\n See Internat= ional Tables for Crystallography Vol. A. (2002) for\n definition.\n\n = :param matrix: 3x3 matrix, representing the symmetry operator\n :param = tr: translation vector of length 3 (default [0, 0, 0])\n :param eps: eps= ilon parameter for fuzzy comparison x =3D=3D 0\n :return: CIF representa= tion of symmetry operator\n \"\"\"\n import re\n axes =3D [ \"x\",= \"y\", \"z\" ]\n parts =3D [\"\", \"\", \"\"]\n for i in range(0, 3)= :\n for j in range(0, 3):\n sign =3D None\n if= matrix[i][j] > eps:\n sign =3D \"+\"\n elif matr= ix[i][j] < -eps:\n sign =3D \"-\"\n if sign:\n = parts[i] =3D format(\"{}{}{}\".format(parts[i],sign,axes[j]))\= n if tr[i] < -eps or tr[i] > eps:\n sign =3D \"+\"\n = if tr[i] < -eps:\n sign =3D \"-\"\n parts[= i] =3D format(\"{}{}{}\".format(parts[i],sign,abs(tr[i])))\n parts[i= ] =3D re.sub('^\\+', '', parts[i])\n return \",\".join(parts)\n\n\n@opti= onal_inline\ndef _get_aiida_structure_ase_inline(cif=3DNone, parameters=3DN= one):\n \"\"\"\n Creates :py:class:`aiida.orm.data.structure.Structur= eData` using ASE.\n\n .. note:: unable to correctly import structures of= alloys.\n .. note:: requires ASE module.\n \"\"\"\n from aiida.or= m.data.structure import StructureData\n\n kwargs =3D {}\n if paramete= rs is not None:\n kwargs =3D parameters.get_dict()\n return {'str= ucture': StructureData(ase=3Dcif.get_ase(**kwargs))}\n\n\n@optional_inline\= ndef _get_aiida_structure_pymatgen_inline(cif=3DNone, parameters=3DNone):\n= \"\"\"\n Creates :py:class:`aiida.orm.data.structure.StructureData` = using\n pymatgen.\n\n .. note:: requires pymatgen module.\n \"\"\"= \n from pymatgen.io.cifio import CifParser\n from aiida.orm.data.stru= cture import StructureData\n\n kwargs =3D {}\n if parameters is not N= one:\n kwargs =3D parameters.get_dict()\n kwargs['primitive'] =3D= kwargs.pop('primitive_cell', False)\n parser =3D CifParser(cif.get_file= _abs_path())\n try:\n struct =3D parser.get_structures(**kwargs)[= 0]\n return {'structure': StructureData(pymatgen_structure=3Dstruct)= }\n except IndexError:\n raise ValueError(\"pymatgen failed to pr= ovide a structure from the cif file\")\n\n\ndef cif_from_ase(ase, full_occu= pancies=3DFalse, add_fake_biso=3DFalse):\n \"\"\"\n Construct a CIF d= atablock from the ASE structure. The code is taken\n from\n https://w= iki.fysik.dtu.dk/ase/epydoc/ase.io.cif-pysrc.html#write_cif,\n as the or= iginal ASE code contains a bug in printing the\n Hermann-Mauguin symmetr= y space group symbol.\n\n :param ase: ASE \"images\"\n :return: array= of CIF datablocks\n \"\"\"\n from numpy import arccos, pi, dot\n = from numpy.linalg import norm\n\n if not isinstance(ase, (list, tuple)):= \n ase =3D [ase]\n\n datablocks =3D []\n for i, atoms in enume= rate(ase):\n datablock =3D dict()\n\n cell =3D atoms.cell\n = a =3D norm(cell[0])\n b =3D norm(cell[1])\n c =3D norm(= cell[2])\n alpha =3D arccos(dot(cell[1], cell[2]) / (b * c)) * 180. = / pi\n beta =3D arccos(dot(cell[0], cell[2]) / (a * c)) * 180. / pi\= n gamma =3D arccos(dot(cell[0], cell[1]) / (a * b)) * 180. / pi\n\n = datablock['_cell_length_a'] =3D str(a)\n datablock['_cell_len= gth_b'] =3D str(b)\n datablock['_cell_length_c'] =3D str(c)\n = datablock['_cell_angle_alpha'] =3D str(alpha)\n datablock['_cell_an= gle_beta'] =3D str(beta)\n datablock['_cell_angle_gamma'] =3D str(ga= mma)\n\n if atoms.pbc.all():\n datablock['_symmetry_space= _group_name_H-M'] =3D 'P 1'\n datablock['_symmetry_int_tables_nu= mber'] =3D str(1)\n datablock['_symmetry_equiv_pos_as_xyz'] =3D = ['x, y, z']\n\n datablock['_atom_site_label'] =3D []\n databl= ock['_atom_site_fract_x'] =3D []\n datablock['_atom_site_fract_y'] = =3D []\n datablock['_atom_site_fract_z'] =3D []\n datablock['= _atom_site_type_symbol'] =3D []\n\n if full_occupancies:\n = datablock['_atom_site_occupancy'] =3D []\n if add_fake_biso:\n = datablock['_atom_site_thermal_displace_type'] =3D []\n d= atablock['_atom_site_B_iso_or_equiv'] =3D []\n\n scaled =3D atoms.ge= t_scaled_positions()\n no =3D {}\n for i, atom in enumerate(a= toms):\n symbol =3D atom.symbol\n if symbol in no:\n = no[symbol] +=3D 1\n else:\n no[sym= bol] =3D 1\n datablock['_atom_site_label'].append(symbol + str(n= o[symbol]))\n datablock['_atom_site_fract_x'].append(str(scaled[= i][0]))\n datablock['_atom_site_fract_y'].append(str(scaled[i][1= ]))\n datablock['_atom_site_fract_z'].append(str(scaled[i][2]))\= n datablock['_atom_site_type_symbol'].append(symbol)\n\n = if full_occupancies:\n datablock['_atom_site_occupancy']= .append(str(1.0))\n if add_fake_biso:\n datablock= ['_atom_site_thermal_displace_type'].append('Biso')\n databl= ock['_atom_site_B_iso_or_equiv'].append(str(1.0))\n\n datablocks.app= end(datablock)\n return datablocks\n\n\ndef pycifrw_from_cif(datablocks,= loops=3Ddict(), names=3DNone):\n \"\"\"\n Constructs PyCifRW's CifFi= le from an array of CIF datablocks.\n\n :param datablocks: an array of C= IF datablocks\n :param loops: optional list of lists of CIF tag loops.\n= :param names: optional list of datablock names\n :return: CifFile\n = \"\"\"\n import CifFile\n\n cif =3D CifFile.CifFile()\n if name= s and len(names) < len(datablocks):\n raise ValueError(\"Not enough = names supplied for \"\n \"datablocks: {} (names) < = \"\n \"{} (datablocks)\".format(len(names),\n = len(datablocks)))\n for i,va= lues in enumerate(datablocks):\n name =3D str(i)\n if names:\= n name =3D names[i]\n cif.NewBlock(name)\n datablo= ck =3D cif[name]\n for loopname in loops.keys():\n loopda= ta =3D ([[]], [[]])\n row_size =3D None\n for tag in = loops[loopname]:\n if tag in values:\n ta= g_values =3D values.pop(tag)\n if not isinstance(tag_val= ues, list):\n tag_values =3D [tag_values]\n = if row_size is None:\n row_size =3D len(t= ag_values)\n elif row_size !=3D len(tag_values):\n = raise ValueError(\"Number of values for tag \"\n = \"'{}' is different from \"\n = \"the others in the same \"\n = \"loop\".format(tag))\n loopdata[0= ][0].append(tag)\n loopdata[1][0].append(tag_values)\n = if row_size is not None and row_size > 0:\n databl= ock.AddCifItem(loopdata)\n for tag in sorted(values.keys()):\n = datablock[tag] =3D values[tag]\n return cif\n\n\n@optional_inline\= ndef refine_inline(node):\n \"\"\"\n Refine (reduce) the cell of :py:= class:`aiida.orm.data.cif.CifData`,\n find and remove symmetrically equi= valent atoms.\n\n :param node: a :py:class:`aiida.orm.data.cif.CifData` = instance.\n :return: dict with :py:class:`aiida.orm.data.cif.CifData`\n\= n .. note:: can be used as inline calculation.\n \"\"\"\n from aii= da.orm.data.structure import StructureData, ase_refine_cell\n\n if len(n= ode.values.keys()) > 1:\n raise ValueError(\"CifData seems to contai= n more than one data \"\n \"block -- multiblock CIF= files are not \"\n \"supported yet\")\n\n name = =3D node.values.keys()[0]\n\n original_atoms =3D node.get_ase(index=3DNo= ne)\n if len(original_atoms) > 1:\n raise ValueError(\"CifData se= ems to contain more than one crystal \"\n \"structu= re -- such refinement is not supported \"\n \"yet\"= )\n\n original_atoms =3D original_atoms[0]\n\n refined_atoms, symmetr= y =3D ase_refine_cell(original_atoms)\n\n cif =3D CifData(ase=3Drefined_= atoms)\n cif.values.dictionary[name] =3D cif.values.dictionary.pop(str(0= ))\n\n # Remove all existing symmetry tags before overwriting:\n for = tag in symmetry_tags:\n cif.values[name].RemoveCifItem(tag)\n\n c= if.values[name]['_symmetry_space_group_name_H-M'] =3D symmetry['hm']\n = cif.values[name]['_symmetry_space_group_name_Hall'] =3D symmetry['hall']\n = cif.values[name]['_symmetry_Int_Tables_number'] =3D symmetry['tables= ']\n cif.values[name]['_symmetry_equiv_pos_as_xyz'] =3D \\\n [ sy= mop_string_from_symop_matrix_tr(symmetry['rotations'][i],\n = symmetry['translations'][i])\n for i i= n range(0, len(symmetry['rotations'])) ]\n\n # Summary formula has to be= calculated from non-reduced set of atoms.\n cif.values[name]['_chemical= _formula_sum'] =3D \\\n StructureData(ase=3Doriginal_atoms).get_form= ula(mode=3D'hill',\n s= eparator=3D' ')\n\n # If the number of reduced atoms multiplies the numb= er of non-reduced\n # atoms, the new Z value can be calculated.\n if = '_cell_formula_units_Z' in node.values[name].keys():\n old_Z =3D nod= e.values[name]['_cell_formula_units_Z']\n if len(original_atoms) % l= en(refined_atoms):\n new_Z =3D old_Z * len(original_atoms) / len= (refined_atoms)\n cif.values[name]['_cell_formula_units_Z'] =3D = new_Z\n\n return {'cif': cif}\n\n\ndef parse_formula(formula):\n \"\"= \"\n Parses the Hill formulae, written with spaces for separators.\n = \"\"\"\n import re\n\n contents =3D {}\n for part in re.split('\\s= +', formula):\n m =3D re.match('(\\D+)([\\.\\d]+)?', part)\n = specie =3D m.group(1)\n quantity =3D m.group(2)\n if quantity= is None:\n quantity =3D 1\n else:\n if re.mat= ch('^\\d+$', quantity):\n quantity =3D int(quantity)\n = else:\n quantity =3D float(quantity)\n contents= [specie] =3D quantity\n return contents\n\n\nclass CifData(SinglefileDat= a):\n \"\"\"\n Wrapper for Crystallographic Interchange File (CIF)\n\= n .. note:: the file (physical) is held as the authoritative source of\n= information, so all conversions are done through the physical file:= \n when setting ``ase`` or ``values``, a physical CIF file is genera= ted\n first, the values are updated from the physical CIF file.\n = \"\"\"\n _set_incompatibilities =3D [(\"ase\", \"file\"), (\"ase\", \"v= alues\"),\n (\"file\", \"values\")]\n\n @cl= assmethod\n def from_md5(cls, md5):\n \"\"\"\n Return a li= st of all CIF files that match a given MD5 hash.\n\n .. note:: the h= ash has to be stored in a ``_md5`` attribute,\n otherwise the CI= F file will not be found.\n \"\"\"\n queryset =3D cls.query(d= battributes__key=3D'md5', dbattributes__tval=3Dmd5)\n return list(qu= eryset)\n\n @classmethod\n def get_or_create(cls, filename, use_first= =3DFalse, store_cif=3DTrue):\n \"\"\"\n Pass the same paramet= er of the init; if a file with the same md5\n is found, that CifData= is returned.\n\n :param filename: an absolute filename on disk\n = :param use_first: if False (default), raise an exception if more than = \\\n one CIF file is found.\\\n If it is True= , instead, use the first available CIF file.\n :param bool store_cif= : If false, the CifData objects are not stored in\n the data= base. default=3DTrue.\n :return (cif, created): where cif is the Cif= Data object, and create is either\\\n True if the object was cre= ated, or False if the object was retrieved\\\n from the DB.\n = \"\"\"\n import aiida.common.utils\n import os\n = from aiida.common.exceptions import ParsingError\n\n if not os.path.= abspath(filename):\n raise ValueError(\"filename must be an abso= lute path\")\n md5 =3D aiida.common.utils.md5_file(filename)\n\n = cifs =3D cls.from_md5(md5)\n if len(cifs) =3D=3D 0:\n = if store_cif:\n instance =3D cls(file=3Dfilename).store()\n= return (instance, True)\n else:\n = instance =3D cls(file=3Dfilename)\n return (instance, True)= \n else:\n if len(cifs) > 1:\n if use_firs= t:\n return (cifs[0], False)\n else:\n = raise ValueError(\"More than one copy of a CIF file \"\n = \"with the same MD5 has been found in \"= \n \"the DB. pks=3D{}\".format(\n = \",\".join([str(i.pk) for i in cifs])))\n else= :\n return (cifs[0], False)\n\n def _get_aiida_structure(= self, converter=3D'ase', store=3DFalse, **kwargs):\n \"\"\"\n = Creates :py:class:`aiida.orm.data.structure.StructureData`.\n\n :pa= ram converter: specify the converter. Default 'ase'.\n :param store:= if True, intermediate calculation gets stored in the\n AiiDA da= tabase for record. Default False.\n :param primitive_cell: if True, = primitive cell is returned,\n conventional cell if False. Defaul= t False.\n :return: :py:class:`aiida.orm.data.structure.StructureDat= a` node.\n \"\"\"\n from aiida.orm.data.parameter import Para= meterData\n import cif # This same module\n\n param =3D Para= meterData(dict=3Dkwargs)\n try:\n conv_f =3D getattr(cif,= '_get_aiida_structure_{}_inline'.format(converter))\n except Attrib= uteError:\n raise ValueError(\"No such converter '{}' available\= ".format(converter))\n ret_dict =3D conv_f(cif=3Dself, parameters=3D= param, store=3Dstore)\n return ret_dict['structure']\n\n @propert= y\n def ase(self):\n \"\"\"\n ASE object, representing the= CIF.\n\n .. note:: requires ASE module.\n \"\"\"\n if= self._ase is None:\n self._ase =3D self.get_ase()\n retu= rn self._ase\n\n def get_ase(self, **kwargs):\n \"\"\"\n R= eturns ASE object, representing the CIF. This function differs\n fro= m the property ``ase`` by the possibility to pass the keyworded\n ar= guments (kwargs) to ase.io.cif.read_cif().\n\n .. note:: requires AS= E module.\n \"\"\"\n if not kwargs and self._ase:\n = return self.ase\n else:\n from ase.io.cif import read_c= if\n return read_cif(self._get_folder_pathsubfolder.open(self.fi= lename),\n **kwargs)\n\n def set_ase(self, as= eatoms):\n import tempfile\n cif =3D cif_from_ase(aseatoms)\n= with tempfile.NamedTemporaryFile() as f:\n f.write(pycif= rw_from_cif(cif, loops=3Dase_loops).WriteOut())\n f.flush()\n = self.set_file(f.name)\n\n @ase.setter\n def ase(self, aseato= ms):\n self.set_ase(aseatoms)\n\n @property\n def values(self)= :\n \"\"\"\n PyCifRW structure, representing the CIF databloc= ks.\n\n .. note:: requires PyCifRW module.\n \"\"\"\n = if self._values is None:\n import CifFile\n self._val= ues =3D CifFile.ReadCif(self.get_file_abs_path())\n return self._val= ues\n\n def set_values(self, values):\n import tempfile\n = with tempfile.NamedTemporaryFile() as f:\n f.write(values.WriteO= ut())\n f.flush()\n self.set_file(f.name)\n\n @val= ues.setter\n def values(self, values):\n self.set_values(values)\= n\n def __init__(self, **kwargs):\n \"\"\"\n Initialises a= n instance of CifData.\n \"\"\"\n super(CifData, self).__init= __(**kwargs)\n self._values =3D None\n self._ase =3D None\n\n= def store(self, *args, **kwargs):\n \"\"\"\n Store the no= de.\n \"\"\"\n self._set_attr('md5', self.generate_md5())\n = return super(CifData, self).store(*args, **kwargs)\n\n def set_fil= e(self, filename):\n \"\"\"\n Set the file. If the source is = set and the MD5 checksum of new file\n is different from the source,= the source has to be deleted.\n \"\"\"\n super(CifData, self= ).set_file(filename)\n md5sum =3D self.generate_md5()\n if is= instance(self.source, dict) and \\\n self.source.get('source_md5',= None) is not None and \\\n self.source['source_md5'] !=3D md5sum:= \n self.source =3D {}\n self._set_attr('md5', md5sum)\n = self._values =3D None\n self._ase =3D None\n self._set_= attr('formulae', self.get_formulae())\n self._set_attr('spacegroup_n= umbers', self.get_spacegroup_numbers())\n\n def get_formulae(self, mode= =3D'sum'):\n \"\"\"\n Get the formula.\n \"\"\"\n = formula_tag =3D \"_chemical_formula_{}\".format(mode)\n formulae = =3D []\n for datablock in self.values.keys():\n formula = =3D None\n if formula_tag in self.values[datablock].keys():\n = formula =3D self.values[datablock][formula_tag]\n f= ormulae.append(formula)\n return formulae\n\n def get_spacegroup_= numbers(self):\n \"\"\"\n Get the spacegroup international nu= mber.\n \"\"\"\n spg_tags =3D [\"_space_group.it_number\", \"= _space_group_it_number\",\n \"_symmetry_int_tables_numbe= r\"]\n spacegroup_numbers =3D []\n for datablock in self.valu= es.keys():\n spacegroup_number =3D None\n correct_tag= s =3D [tag for tag in spg_tags\n if tag in self.= values[datablock].keys()]\n if correct_tags:\n tr= y:\n spacegroup_number =3D int(self.values[datablock][co= rrect_tags[0]])\n except ValueError:\n pa= ss\n spacegroup_numbers.append(spacegroup_number)\n retur= n spacegroup_numbers\n\n def has_partial_occupancies(self):\n \"\= "\"\n Check if there are float values in the atom occupancies.\n = :return: True if there are partial occupancies, False\n otherwis= e.\n \"\"\"\n # precision\n epsilon =3D 1e-6\n = tag =3D \"_atom_site_occupancy\"\n partial_occupancies =3D False\n = for datablock in self.values.keys():\n if tag in self.valu= es[datablock].keys():\n for site in self.values[datablock][t= ag]:\n # find the float number in the string\n = bracket =3D site.find('(')\n if bracket =3D=3D= -1:\n # no bracket found\n i= f abs(float(site)-1) > epsilon:\n partial_occupa= ncies =3D True\n else:\n # bracke= t, cut string\n if abs(float(site[0:bracket])-1)> ep= silon:\n partial_occupancies =3D True\n\n = return partial_occupancies\n\n def has_attached_hydrogens(self):\n = \"\"\"\n Check if there are hydrogens without coordinates, specif= ied\n as attached to the atoms of the structure.\n :return: T= rue if there are attached hydrogens, False otherwise.\n \"\"\"\n = tag =3D '_atom_site_attached_hydrogens'\n for datablock in self.= values.keys():\n if tag in self.values[datablock].keys():\n = for value in self.values[datablock][tag]:\n i= f value !=3D '.' and value !=3D '?' and value !=3D '0':\n = return True\n return False\n\n def generate_md5(self):\n = \"\"\"\n Generate MD5 hash of the file's contents on-the-fly.\n= \"\"\"\n import aiida.common.utils\n from aiida.commo= n.exceptions import ValidationError\n\n abspath =3D self.get_file_ab= s_path()\n if not abspath:\n raise ValidationError(\"No v= alid CIF was passed!\")\n\n return aiida.common.utils.md5_file(abspa= th)\n\n def _prepare_cif(self):\n \"\"\"\n Write the given= CIF file to a string of format CIF.\n \"\"\"\n # If values h= ave been changed and node is not stored,\n # the file is updated.\n = if self._values and not self.is_stored:\n self.values =3D= self._values\n with self._get_folder_pathsubfolder.open(self.filena= me) as f:\n return f.read()\n\n def _prepare_tcod(self, **kwa= rgs):\n \"\"\"\n Write the given CIF to a string of format TC= OD CIF.\n \"\"\"\n from aiida.tools.dbexporters.tcod import e= xport_cif\n return export_cif(self,**kwargs)\n\n def _get_object_= ase(self):\n \"\"\"\n Converts CifData to ase.Atoms\n\n = :return: an ase.Atoms object\n \"\"\"\n return self.ase\n\n= def _get_object_pycifrw(self):\n \"\"\"\n Converts CifDat= a to PyCIFRW.CifFile\n\n :return: a PyCIFRW.CifFile object\n = \"\"\"\n return self.values\n\n def _validate(self):\n \"\= "\"\n Validate the structure.\n \"\"\"\n from aiida.co= mmon.exceptions import ValidationError\n\n super(CifData, self)._val= idate()\n\n try:\n attr_md5 =3D self.get_attr('md5')\n = except AttributeError:\n raise ValidationError(\"attribute = 'md5' not set.\")\n md5 =3D self.generate_md5()\n if attr_md5= !=3D md5:\n raise ValidationError(\"Attribute 'md5' says '{}' b= ut '{}' was \"\n \"parsed instead.\".forma= t(\n attr_md5, md5))\n", "function_name": "_get_aiida_struct= ure_ase_inline"}, "4765": {"element": "K", "md5": "0c09b26e904fd37fda5ba5cb= ae6f9a7a", "filename": "K.pbesol-spn-rrkjus_psl.1.0.0.UPF"}, "4187": {"elem= ent": "O", "md5": "501638753501ef6325af9037351f7734", "filename": "o_pbesol= _v1.2.uspp.F.UPF"}, "1485": {"element": "Ta", "md5": "5dd23d6859724cbb2c0d9= b6294d5f84c", "filename": "ta_pbesol_v1.uspp.F.UPF"}, "4894": {"kinds": [{"= symbols": ["K"], "weights": [1.0], "mass": 39.0983, "name": "K"}, {"symbols= ": ["Ta"], "mass": 180.9479, "weights": [1.0], "name": "Ta"}, {"symbols": [= "O"], "mass": 15.9994, "weights": [1.0], "name": "O"}], "pbc3": true, "pbc2= ": true, "pbc1": true, "sites": [{"position": [0.0, 0.0, 0.0], "kind_name":= "K"}, {"position": [1.9935101361886, 1.9935101361886, 1.9935101361886], "k= ind_name": "Ta"}, {"position": [1.9935101361886, 1.9935101361886, 0.0], "ki= nd_name": "O"}, {"position": [1.9935101361886, 0.0, 1.9935101361886], "kind= _name": "O"}, {"position": [0.0, 1.9935101361886, 1.9935101361886], "kind_n= ame": "O"}], "cell": [[3.9870202723772, 0.0, 0.0], [0.0, 3.9870202723772, 0= .0], [0.0, 0.0, 3.9870202723772]]}, "4895": {"volume": 63.0923222252333, "x= ml_warnings": [], "stress": [[-0.0497215082582852, 0.0, 0.0], [0.0, -0.0497= 215082582852, 0.0], [0.0, 0.0, -0.0497215082582852]], "fermi_energy": 8.812= 89356429455, "number_of_species": 3, "parser_info": "AiiDA QE Basic Parser = v0.1", "energy": -4050.17367540336, "warnings": [], "stress_units": "GPasca= l", "total_force_units": "ev / angstrom", "forces_units": "ev / angstrom", = "energy_accuracy_units": "eV", "energy_units": "eV", "total_force": 0.0, "f= ermi_energy_units": "eV", "number_of_bands": 24, "number_of_atoms": 5, "ene= rgy_accuracy": 7.755244283421e-10, "parser_warnings": []}}} ; quoted-printable 14 aiida/metadata.json 7a05e7807f7340af2989f4b24f2f3bdd 4e45c6506df1b1a69e2a645873f2a28558da7bf0 ? ? '{"export_version": "0.2", "aiida_version": "0.6.0", "unique_identifiers": {"aiida.backends.djsite.db.models.DbComputer": "uuid", "aiida.backends.djsite.db.models.DbGroup": "uuid", "aiida.backends.djsite.db.models.DbUser": "email", "aiida.backends.djsite.db.models.DbNode": "uuid", "aiida.backends.djsite.db.models.DbAttribute": null, "aiida.backends.djsite.db.models.DbLink": null}, "all_fields_info": {"aiida.backends.djsite.db.models.DbComputer": {"description": {}, "transport_params": {}, "hostname": {}, "enabled": {}, "name": {}, "transport_type": {}, "metadata": {}, "scheduler_type": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbLink": {"input": {"related_name": "output_links", "requires": "aiida.backends.djsite.db.models.DbNode"}, "label": {}, "type": {}, "output": {"related_name": "input_links", "requires": "aiida.backends.djsite.db.models.DbNode"}}, "aiida.backends.djsite.db.models.DbUser": {"first_name": {}, "last_name": {}, "email": {}, "institution": {}}, "aiida.backends.djsite.db.models.DbNode": {"nodeversion": {}, "description": {}, "dbcomputer": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbComputer"}, "ctime": {"convert_type": "date"}, "user": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbUser"}, "mtime": {"convert_type": "date"}, "label": {}, "type": {}, "public": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbAttribute": {"dbnode": {"related_name": "dbattributes", "requires": "aiida.backends.djsite.db.models.DbNode"}, "dval": {"convert_type": "date"}, "datatype": {}, "fval": {}, "tval": {}, "key": {}, "ival": {}, "bval": {}}, "aiida.backends.djsite.db.models.DbGroup": {"description": {}, "name": {}, "user": {"related_name": "dbgroups", "requires": "aiida.backends.djsite.db.models.DbUser"}, "time": {"convert_type": "date"}, "type": {}, "uuid": {}}}}' . 15 aiida/nodes/ . . ? ? . . 16 aiida/nodes/16/ . . ? ? . . 17 aiida/nodes/16/84/ . . ? ? . . 18 aiida/nodes/16/84/e503-25c4-4979-afbd-64d3cabe4a11/ . . ? ? . . 19 aiida/nodes/16/84/e503-25c4-4979-afbd-64d3cabe4a11/path/ . . ? ? . . 20 aiida/nodes/16/84/e503-25c4-4979-afbd-64d3cabe4a11/path/energy.npy 515cbe0a41afbcfebfec8739837325d1 04846acc361ff2df92800ed9753d76c6cc024466 ? ? ;=93NUMPY=01=00F=00{'descr': '=95=DD=FAh=AD=DA=0E>=FFJd=C3=95=A5 > ; quoted-printable 22 aiida/nodes/16/84/e503-25c4-4979-afbd-64d3cabe4a11/path/fermi_energy.npy 84b6bf5900e7e31ffc61bdd1faddad9c 03bf97d1ee10019a25d1e4ee3cc5a71c091146d6 ? ? ;=93NUMPY=01=00F=00{'descr': '|S12', 'fortran_order': False, 'shape': (3,), = } =20 8.8755 8.8128 8.8129=20 ; quoted-printable 23 aiida/nodes/16/84/e503-25c4-4979-afbd-64d3cabe4a11/path/forces.npy 7e860af8ecc12eddb440209fa23b2bbe 37fe60f9fee384ab8b9695465183e423304cdafb ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDMsIDUsIDMpLCB9ICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA= ; base64 24 aiida/nodes/16/84/e503-25c4-4979-afbd-64d3cabe4a11/path/stress.npy 765500f1d303d1ab1581d74887ade609 74e2fc7f803a3db988ea46167924301bc787159a ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDMsIDMsIDMpLCB9ICAgICAgIAoZnN2HjnnsPwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABmc 3YeOeew/AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGZzdh4557D/b4ov+YIipvwAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAANvii/5giKm/AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA2+KL/mCIqb8MF8H3 GHWpvwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAwXwfcYdam/AAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAADBfB9xh1qb8= ; base64 25 aiida/nodes/16/84/e503-25c4-4979-afbd-64d3cabe4a11/path/total_force.npy 65905ec4328b604f353e2d9a9d035559 824a59978d02f3dacf10e960220817f8e8f1aa7c ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDMsKSwgfSAgICAgICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA= ; base64 26 aiida/nodes/2a/ . . ? ? . . 27 aiida/nodes/2a/aa/ . . ? ? . . 28 aiida/nodes/2a/aa/3c55-766b-4c4a-b232-daa629f6bd35/ . . ? ? . . 29 aiida/nodes/2a/aa/3c55-766b-4c4a-b232-daa629f6bd35/path/ . . ? ? . . 30 aiida/nodes/3b/ . . ? ? . . 31 aiida/nodes/3b/18/ . . ? ? . . 32 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . . 33 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . . 34 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734 807ee286bfb58ec096ad1ba277bccd1177d75c62 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.74642727000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66011640200 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 6.00000000000 Z valence -31.69976978410 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 9.65224759654E-05 1.03468744119E-04 1.10533749032E-04 1.17719520345E-04 1.25028122389E-04 1.32461654785E-04 1.40022253043E-04 1.47712089177E-04 1.55533372328E-04 1.63488349398E-04 1.71579305700E-04 1.79808565607E-04 1.88178493228E-04 1.96691493080E-04 2.05350010784E-04 2.14156533764E-04 2.23113591964E-04 2.32223758573E-04 2.41489650766E-04 2.50913930455E-04 2.60499305052E-04 2.70248528251E-04 2.80164400814E-04 2.90249771379E-04 3.00507537280E-04 3.10940645372E-04 3.21552092887E-04 3.32344928287E-04 3.43322252146E-04 3.54487218036E-04 3.65843033437E-04 3.77392960653E-04 3.89140317755E-04 4.01088479533E-04 4.13240878461E-04 4.25601005689E-04 4.38172412041E-04 4.50958709041E-04 4.63963569943E-04 4.77190730792E-04 4.90643991496E-04 5.04327216916E-04 5.18244337978E-04 5.32399352802E-04 5.46796327850E-04 5.61439399093E-04 5.76332773203E-04 5.91480728758E-04 6.06887617473E-04 6.22557865448E-04 6.38495974442E-04 6.54706523167E-04 6.71194168598E-04 6.87963647318E-04 7.05019776872E-04 7.22367457158E-04 7.40011671827E-04 7.57957489721E-04 7.76210066327E-04 7.94774645257E-04 8.13656559754E-04 8.32861234228E-04 8.52394185810E-04 8.72261025938E-04 8.92467461973E-04 9.13019298830E-04 9.33922440657E-04 9.55182892520E-04 9.76806762136E-04 9.98800261625E-04 1.02116970929E-03 1.04392153145E-03 1.06706226425E-03 1.09059855559E-03 1.11453716698E-03 1.13888497552E-03 1.16364897587E-03 1.18883628224E-03 1.21445413047E-03 1.24050988005E-03 1.26701101631E-03 1.29396515252E-03 1.32138003206E-03 1.34926353070E-03 1.37762365885E-03 1.40646856380E-03 1.43580653215E-03 1.46564599212E-03 1.49599551601E-03 1.52686382266E-03 1.55825977993E-03 1.59019240728E-03 1.62267087832E-03 1.65570452350E-03 1.68930283274E-03 1.72347545819E-03 1.75823221697E-03 1.79358309404E-03 1.82953824502E-03 1.86610799913E-03 1.90330286214E-03 1.94113351943E-03 1.97961083901E-03 2.01874587466E-03 2.05854986914E-03 2.09903425735E-03 2.14021066967E-03 2.18209093530E-03 2.22468708561E-03 2.26801135767E-03 2.31207619770E-03 2.35689426467E-03 2.40247843395E-03 2.44884180098E-03 2.49599768506E-03 2.54395963318E-03 2.59274142386E-03 2.64235707117E-03 2.69282082872E-03 2.74414719379E-03 2.79635091143E-03 2.84944697877E-03 2.90345064928E-03 2.95837743717E-03 3.01424312185E-03 3.07106375243E-03 3.12885565239E-03 3.18763542423E-03 3.24741995424E-03 3.30822641735E-03 3.37007228208E-03 3.43297531556E-03 3.49695358861E-03 3.56202548094E-03 3.62820968646E-03 3.69552521861E-03 3.76399141583E-03 3.83362794714E-03 3.90445481777E-03 3.97649237491E-03 4.04976131354E-03 4.12428268243E-03 4.20007789012E-03 4.27716871110E-03 4.35557729208E-03 4.43532615832E-03 4.51643822013E-03 4.59893677943E-03 4.68284553647E-03 4.76818859661E-03 4.85499047726E-03 4.94327611491E-03 5.03307087233E-03 5.12440054580E-03 5.21729137258E-03 5.31177003841E-03 5.40786368517E-03 5.50559991872E-03 5.60500681678E-03 5.70611293702E-03 5.80894732528E-03 5.91353952390E-03 6.01991958018E-03 6.12811805506E-03 6.23816603186E-03 6.35009512524E-03 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1.29599628214E-05 1.36467864689E-05 1.43695959510E-05 1.51302554780E-05 1.59307211915E-05 1.67730527813E-05 1.76594089612E-05 1.85920635559E-05 1.95734018612E-05 2.06059317627E-05 2.16922874913E-05 2.28352356379E-05 2.40376829856E-05 2.53026816863E-05 2.66334382849E-05 2.80333180507E-05 2.95058581712E-05 3.10547678338E-05 3.26839470557E-05 3.43974802059E-05 3.61996705849E-05 3.80950157904E-05 4.00882488287E-05 4.21843313719E-05 4.43884702918E-05 4.67061290802E-05 4.91430337325E-05 5.17051960809E-05 5.43989180506E-05 5.72308045867E-05 6.02077852289E-05 6.33371206250E-05 6.66264196441E-05 7.00836592862E-05 7.37171924894E-05 7.75357735171E-05 8.15485687220E-05 8.57651764407E-05 9.01956447864E-05 9.48505003421E-05 9.97407414606E-05 1.04877891905E-04 1.10273996971E-04 1.15941657457E-04 1.21894043550E-04 1.28144924566E-04 1.34708685587E-04 1.41600354460E-04 1.48835626283E-04 1.56430881171E-04 1.64403220457E-04 1.72770479086E-04 1.81551256678E-04 1.90764945068E-04 2.00431747888E-04 2.10572710141E-04 2.21209736525E-04 2.32365628602E-04 2.44064087668E-04 2.56329772474E-04 2.69188272338E-04 2.82666177384E-04 2.96791067986E-04 3.11591545439E-04 3.27097240845E-04 3.43338834618E-04 3.60348066427E-04 3.78157741574E-04 3.96801732234E-04 4.16314986905E-04 4.36733514809E-04 4.58094381417E-04 4.80435692363E-04 5.03796565429E-04 5.28217100549E-04 5.53738349595E-04 5.80402244132E-04 6.08251561078E-04 6.37329817222E-04 6.67681231928E-04 6.99350545862E-04 7.32382989417E-04 7.66824082250E-04 8.02719491083E-04 8.40114862479E-04 8.79055585240E-04 9.19586582684E-04 9.61752025342E-04 1.00559503841E-03 1.05115735608E-03 1.09847894727E-03 1.14759758916E-03 1.19854837761E-03 1.25136321849E-03 1.30607022119E-03 1.36269303584E-03 1.42125015589E-03 1.48175406543E-03 1.54421041527E-03 1.60861693177E-03 1.67496245395E-03 1.74322564816E-03 1.81337370317E-03 1.88536092298E-03 1.95912707072E-03 2.03459566034E-03 2.11167203147E-03 2.19024122709E-03 2.27016572010E-03 2.35128285912E-03 2.43340216014E-03 2.51630225626E-03 2.59972764994E-03 2.68338512043E-03 2.76693982122E-03 2.85001105807E-03 2.93216765215E-03 3.01292290862E-03 3.09172923356E-03 3.16797207961E-03 3.24096367767E-03 3.30993596874E-03 3.37403309914E-03 3.43230326754E-03 3.48368987422E-03 3.52702200730E-03 3.56100412519E-03 3.58420494071E-03 3.59504547000E-03 3.59178607761E-03 3.57251263954E-03 3.53512158651E-03 3.47730386013E-03 3.39652771896E-03 3.29002029382E-03 3.15474777667E-03 2.98739438555E-03 2.78433965475E-03 2.54163448660E-03 2.25497529513E-03 1.91967683426E-03 1.53064303261E-03 1.08233622825E-03 5.68744441118E-04 -1.66531132990E-05 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03 -4.28933503281E-03 -5.47584259582E-03 -6.79736065983E-03 -8.26595859616E-03 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02 -1.83040654828E-02 -2.09631686786E-02 -2.38822796816E-02 -2.70822615700E-02 -3.05853267632E-02 -3.44150896201E-02 -3.85966161480E-02 -4.31564700393E-02 -4.81227536586E-02 -5.35251430709E-02 -5.93949153875E-02 -6.57649669905E-02 -7.26698209165E-02 -8.01456210945E-02 -8.82301117174E-02 -9.69625987440E-02 -1.06383891291E-01 -1.16536219653E-01 -1.27463126917E-01 -1.39209330597E-01 -1.51820550335E-01 -1.65343298293E-01 -1.79824626787E-01 -1.95311829824E-01 -2.11852092975E-01 -2.29492086933E-01 -2.48277499550E-01 -2.68252501331E-01 -2.89459139176E-01 -3.11936653101E-01 -3.35720711715E-01 -3.60842561448E-01 -3.87328086024E-01 -4.15196773371E-01 -4.44460587509E-01 -4.75122745499E-01 -5.07176399995E-01 -5.40603231221E-01 -5.75371953824E-01 -6.11436747808E-01 -6.48735625689E-01 -6.87188753732E-01 -7.26696747258E-01 -7.67138969432E-01 -8.08371865796E-01 -8.50227376277E-01 -8.92511473244E-01 -9.35002883311E-01 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00 -1.05592074238E+00 -9.99794586179E-01 -9.42785378762E-01 -8.86396460222E-01 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02 2.71005506704E-01 6.17921228457E-01 9.99322021939E-01 1.38562259033E+00 1.73343488796E+00 1.98619737612E+00 2.07883863553E+00 1.94950175677E+00 1.56297909371E+00 9.52562376395E-01 2.92732707397E-01 -4.21616509743E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 7 Number of nonzero Dij 1 1 6.13883250348E-01 1 2 -9.47242287947E-01 2 2 -1.57459905541E+00 3 3 1.12731528688E+01 3 4 -1.50662653930E+01 4 4 1.95051006729E+01 5 5 3.42783495584E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.67386703729E-01 Q_int 0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07 -1.00087099172E-06 -1.07157442043E-06 -1.14596145556E-06 -1.22418040016E-06 -1.30638503461E-06 -1.39273481171E-06 -1.48339505857E-06 -1.57853718562E-06 -1.67833890284E-06 -1.78298444367E-06 -1.89266479669E-06 -2.00757794537E-06 -2.12792911631E-06 -2.25393103603E-06 -2.38580419686E-06 -2.52377713202E-06 -2.66808670036E-06 -2.81897838105E-06 -2.97670657851E-06 -3.14153493807E-06 -3.31373667255E-06 -3.49359490030E-06 -3.68140299505E-06 -3.87746494786E-06 -4.08209574183E-06 -4.29562173979E-06 -4.51838108548E-06 -4.75072411884E-06 -4.99301380558E-06 -5.24562618191E-06 -5.50895081464E-06 -5.78339127733E-06 -6.06936564304E-06 -6.36730699421E-06 -6.67766395031E-06 -7.00090121386E-06 -7.33750013537E-06 -7.68795929809E-06 -8.05279512294E-06 -8.43254249456E-06 -8.82775540913E-06 -9.23900764471E-06 -9.66689345484E-06 -1.01120282863E-05 -1.05750495219E-05 -1.10566172486E-05 -1.15574150534E-05 -1.20781508453E-05 -1.26195577074E-05 -1.31823947774E-05 -1.37674481596E-05 -1.43755318675E-05 -1.50074888003E-05 -1.56641917523E-05 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38 aiida/nodes/4b/e2/0754-9936-45cc-a497-ef2de5332eb7/path/ . . ? ? . . 39 aiida/nodes/5f/ . . ? ? . . 40 aiida/nodes/5f/97/ . . ? ? . . 41 aiida/nodes/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/ . . ? ? . . 42 aiida/nodes/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ . . ? ? . . 43 aiida/nodes/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ta_pbesol_v1.uspp.F.UPF 5dd23d6859724cbb2c0d9b6294d5f84c eac7b52a6f54bcbe975b64dd7ef0d1bdc8e1a485 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.40000000000 -5.36691758000 5P 5 1 6.00 0.00000000000 1.50000000000 -2.89713302000 5D 5 2 3.00 0.00000000000 1.70000000000 -0.26616252200 6S 6 0 2.00 0.00000000000 1.40000000000 -0.40203793300 6P 6 1 0.00 0.00000000000 1.50000000000 -0.10024415500 0 Version Number Ta Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 13.00000000000 Z valence -140.98416895300 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 921 Number of points in mesh 5 7 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 3.00 6S 0 2.00 6P 1 0.00 0.00000000000E+00 5.80422042191E-07 1.17076558915E-06 1.77120023515E-06 2.38189847345E-06 3.00303574583E-06 3.63479049302E-06 4.27734420593E-06 4.93088147780E-06 5.59559005725E-06 6.27166090219E-06 6.95928823469E-06 7.65866959678E-06 8.37000590718E-06 9.09350151906E-06 9.82936427871E-06 1.05778055852E-05 1.13390404514E-05 1.21132875652E-05 1.29007693528E-05 1.37017120426E-05 1.45163457299E-05 1.53449044431E-05 1.61876262112E-05 1.70447531318E-05 1.79165314409E-05 1.88032115835E-05 1.97050482857E-05 2.06223006277E-05 2.15552321184E-05 2.25041107709E-05 2.34692091796E-05 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1.58443381604E-03 1.69515747483E-03 1.81360105131E-03 1.94030085678E-03 2.07583016372E-03 2.22080187167E-03 2.37587107387E-03 2.54173807042E-03 2.71915130782E-03 2.90891080159E-03 3.11187147786E-03 3.32894706618E-03 3.56111390710E-03 3.80941536449E-03 4.07496615628E-03 4.35895735700E-03 4.66266137117E-03 4.98743745284E-03 5.33473758292E-03 5.70611250579E-03 6.10321851170E-03 6.52782424012E-03 6.98181834527E-03 7.46721720895E-03 7.98617358840E-03 8.54098533336E-03 9.13410515717E-03 9.76815044431E-03 1.04459142696E-02 1.11703764546E-02 1.19447159322E-02 1.27723231844E-02 1.36568141060E-02 1.46020439688E-02 1.56121229021E-02 1.66914315501E-02 1.78446382745E-02 1.90767167617E-02 2.03929648636E-02 2.17990245566E-02 2.33009024398E-02 2.49049920312E-02 2.66180963058E-02 2.84474522233E-02 3.04007554886E-02 3.24861873424E-02 3.47124415674E-02 3.70887536008E-02 3.96249297064E-02 4.23313783448E-02 4.52191413995E-02 4.82999275987E-02 5.15861455495E-02 5.50909388388E-02 5.88282204543E-02 6.28127089458E-02 6.70599637767E-02 7.15864211837E-02 7.64094300570E-02 8.15472860371E-02 8.70192661507E-02 9.28456600564E-02 9.90478010048E-02 1.05648092081E-01 1.12670030800E-01 1.20138227171E-01 1.28078418398E-01 1.36517474662E-01 1.45483399157E-01 1.55005316288E-01 1.65113450896E-01 1.75839091939E-01 1.87214543106E-01 1.99273053159E-01 2.12048727893E-01 2.25576416336E-01 2.39891570909E-01 2.55030076544E-01 2.71028043141E-01 2.87921560183E-01 3.05746403569E-01 3.24537694370E-01 3.44329497741E-01 3.65154361190E-01 3.87042778895E-01 4.10022580850E-01 4.34118232047E-01 4.59350039907E-01 4.85733254235E-01 5.13277057625E-01 5.41983429845E-01 5.71845884717E-01 6.02848063241E-01 6.34962182792E-01 6.68147328189E-01 7.02347587183E-01 7.37490021481E-01 7.73482478887E-01 8.10211251002E-01 8.47538584503E-01 8.85300071020E-01 9.23301934752E-01 9.61318266178E-01 9.99088245235E-01 1.03631343415E+00 1.07265522127E+00 1.10773254217E+00 1.14112001475E+00 1.17234668116E+00 1.20089557139E+00 1.22620437444E+00 1.24766754018E+00 1.26464022451E+00 1.27644454711E+00 1.28237874158E+00 1.28172986015E+00 1.27379082440E+00 1.25788273217E+00 1.23338346912E+00 1.19976383391E+00 1.15663253024E+00 1.10379156412E+00 1.04130373082E+00 9.69574057479E-01 8.89447187751E-01 8.02322827065E-01 7.10291403737E-01 6.16292103358E-01 5.24295280969E-01 4.39510990141E-01 3.68624846560E-01 3.20061683930E-01 3.04276280233E-01 3.50257630653E-01 3.48768730494E-01 3.14333131505E-01 2.54759829777E-01 1.80137313466E-01 1.03038606937E-01 3.82282645693E-02 4.08233701895E-03 6.27493305477E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 10 Number of nonzero Dij 1 1 -3.34468121380E+00 1 2 9.42896973263E-01 2 2 -2.87247944851E+00 3 3 -4.24506034888E+00 3 4 -1.66794106657E+00 4 4 -2.10321975352E+00 5 5 -2.61769589784E+00 5 6 6.13581061788E-01 6 6 -2.58517699432E-01 7 7 1.11202586648E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.30000000000E+00 2 1.30000000000E+00 3 1.30000000000E+00 4 1.30000000000E+00 5 1.30000000000E+00 6 1.30000000000E+00 7 1.30000000000E+00 1 1 0 i j (l(j)) -3.05162003370E-01 Q_int 0.00000000000E+00 -1.44855280722E-12 -5.89367843787E-12 -1.34890654115E-11 -2.43945623145E-11 -3.87764049129E-11 -5.68074513470E-11 -7.86674256920E-11 -1.04543170175E-10 -1.34628906358E-10 -1.69126505584E-10 -2.08245769039E-10 -2.52204717733E-10 -3.01229892770E-10 -3.55556666260E-10 -4.15429563242E-10 -4.81102595003E-10 -5.52839604197E-10 -6.30914622169E-10 -7.15612238911E-10 -8.07227986103E-10 -9.06068733667E-10 -1.01245310034E-09 -1.12671187875E-09 -1.24918847542E-09 -1.38023936642E-09 -1.52023456895E-09 -1.66955812961E-09 -1.82860862986E-09 -1.99779970930E-09 -2.17756060732E-09 -2.36833672384E-09 -2.57059019978E-09 -2.78480051796E-09 -3.01146512506E-09 -3.25110007547E-09 -3.50424069781E-09 -3.77144228476E-09 -4.05328080720E-09 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aiida/nodes/8c/b2/ . . ? ? . . 55 aiida/nodes/8c/b2/eda7-fae0-4a23-93f2-8b04331f5eb7/ . . ? ? . . 56 aiida/nodes/8c/b2/eda7-fae0-4a23-93f2-8b04331f5eb7/path/ . . ? ? . . 57 aiida/nodes/99/ . . ? ? . . 58 aiida/nodes/99/68/ . . ? ? . . 59 aiida/nodes/99/68/09db-31f3-470e-b818-8c23f375df00/ . . ? ? . . 60 aiida/nodes/99/68/09db-31f3-470e-b818-8c23f375df00/path/ . . ? ? . . 61 aiida/nodes/9d/ . . ? ? . . 62 aiida/nodes/9d/c8/ . . ? ? . . 63 aiida/nodes/9d/c8/a976-0060-4ac8-b215-6a0bf828a21c/ . . ? ? . . 64 aiida/nodes/9d/c8/a976-0060-4ac8-b215-6a0bf828a21c/path/ . . ? ? . . 65 aiida/nodes/9d/c8/a976-0060-4ac8-b215-6a0bf828a21c/raw_input/ . . ? ? . . 66 aiida/nodes/9d/c8/a976-0060-4ac8-b215-6a0bf828a21c/raw_input/.aiida/ . . ? ? . . 67 aiida/nodes/9d/c8/a976-0060-4ac8-b215-6a0bf828a21c/raw_input/.aiida/calcinfo.json d57b940dfa4889c611593199e9b7f1a2 ee2b665e814f270516917f301f664e92d03dcaf8 ? ? '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "uuid": "9dc8a976-0060-4ac8-b215-6a0bf828a21c", "remote_symlink_list": [], "local_copy_list": [["/home/aiida/.aiida/repository/repository/node/ce/38/723f-c714-46e1-977f-58e80753f4a7/path/K.pbesol-spn-rrkjus_psl.1.0.0.UPF", "./pseudo/K.pbesol-spn-rrkjus_psl.1.0.0.UPF"], ["/home/aiida/.aiida/repository/repository/node/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ta_pbesol_v1.uspp.F.UPF", "./pseudo/ta_pbesol_v1.uspp.F.UPF"], ["/home/aiida/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "cmdline_params": ["-in", "aiida.in"], "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "remote_copy_list": []}' . 68 aiida/nodes/9d/c8/a976-0060-4ac8-b215-6a0bf828a21c/raw_input/.aiida/job_tmpl.json dce198c70e2dfdff094f82089e888a8f 63c0f1de03f5567f5ad8a0aa4e83a8e38f6b68c1 ? ? '{"codes_run_mode": "SERIAL", "prepend_text": "", "import_sys_environment": true, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "max_wallclock_seconds": 600, "job_resource": {"num_cores_per_mpiproc": null, "num_cores_per_machine": null, "num_mpiprocs_per_machine": 1, "num_machines": 1}, "rerunnable": false, "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "job_name": "aiida-4891"}' . 69 aiida/nodes/9d/c8/a976-0060-4ac8-b215-6a0bf828a21c/raw_input/_aiidasubmit.sh 3694d3e9d469ad2836c9a07732087e0a d67ef48a094ef107008428ffd7cd660525a9587b ? ? ;#!/bin/bash #PBS -r n #PBS -m n #PBS -N aiida-4891 #PBS -V #PBS -o _scheduler-stdout.txt #PBS -e _scheduler-stderr.txt #PBS -l walltime=00:10:00 #PBS -l select=1:mpiprocs=1 cd "$PBS_O_WORKDIR" 'mpirun' '-np' '1' '/home/aiida/espresso-5.1/bin/pw.x' '-in' 'aiida.in' > 'aiida.out' ; . 70 aiida/nodes/9d/c8/a976-0060-4ac8-b215-6a0bf828a21c/raw_input/aiida.in 6f82678a01fc893121d53ed5f8709043 6dc68301cdfed6af7c43d1f32c866f64eea3e956 ? ? ;&CONTROL calculation = 'vc-relax' max_seconds = 600 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 1.0000000000d-02 ecutrho = 400 ecutwfc = 50 ibrav = 0 nat = 5 ntyp = 3 occupations = 'smearing' smearing = 'mv' / &ELECTRONS conv_thr = 1.0000000000d-10 / &IONS / &CELL / ATOMIC_SPECIES K 39.0983 K.pbesol-spn-rrkjus_psl.1.0.0.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Ta 180.9479 ta_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom K 0.0000000000 0.0000000000 0.0000000000 Ta 1.9905000000 1.9905000000 1.9905000000 O 1.9905000000 1.9905000000 0.0000000000 O 1.9905000000 0.0000000000 1.9905000000 O 0.0000000000 1.9905000000 1.9905000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 3.9810000000 0.0000000000 0.0000000000 0.0000000000 3.9810000000 0.0000000000 0.0000000000 0.0000000000 3.9810000000 ; . 71 aiida/nodes/9d/c8/a976-0060-4ac8-b215-6a0bf828a21c/raw_input/out/ . . ? ? . . 72 aiida/nodes/9d/c8/a976-0060-4ac8-b215-6a0bf828a21c/raw_input/pseudo/ . . ? ? . . 73 aiida/nodes/b4/ . . ? ? . . 74 aiida/nodes/b4/4a/ . . ? ? . . 75 aiida/nodes/b4/4a/b6ba-7691-4486-8d01-ff336dd64294/ . . ? ? . . 76 aiida/nodes/b4/4a/b6ba-7691-4486-8d01-ff336dd64294/path/ . . ? ? . . 77 aiida/nodes/b4/4a/b6ba-7691-4486-8d01-ff336dd64294/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 78 aiida/nodes/b4/4a/b6ba-7691-4486-8d01-ff336dd64294/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 79 aiida/nodes/b4/4a/b6ba-7691-4486-8d01-ff336dd64294/path/aiida.out 6c5300c7c5d2171dfa072cbbcefc2572 3e3d32583494841499eee069ad1bba29ef4a9c7a ? ? ; Program PWSCF v.5.1 starts on 4Nov2016 at 15: 5:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.pbesol-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1789 885 277 57555 20341 3407 bravais-lattice index = 0 lattice parameter (alat) = 7.5230 a.u. unit-cell volume = 425.7681 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) nstep = 50 celldm(1)= 7.523000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for K read from file: ./pseudo/K.pbesol-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c09b26e904fd37fda5ba5cbae6f9a7a Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 1165 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbesol_v1.uspp.F.UPF MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94790 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 K tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 K tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 57555 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 20341 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 2560, 24) NL pseudopotentials 3.20 Mb ( 2560, 82) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.44 Mb ( 57555) G-vector shells 0.44 Mb ( 57555) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.75 Mb ( 2560, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 13.50 Mb ( 110592, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.096238 starting charge 39.98039, renormalised to 40.00000 negative rho (up, down): 9.628E-02 0.000E+00 Starting wfc are 33 randomized atomic wfcs total cpu time spent up to now is 23.6 secs per-process dynamical memory: 52.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 9.974E-02 0.000E+00 total cpu time spent up to now is 28.9 secs total energy = -296.84491672 Ry Harris-Foulkes estimate = -298.10508039 Ry estimated scf accuracy < 1.61797865 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 4.0 negative rho (up, down): 1.009E-01 0.000E+00 total cpu time spent up to now is 35.7 secs total energy = -296.63994394 Ry Harris-Foulkes estimate = -298.66399424 Ry estimated scf accuracy < 5.24125220 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 3.2 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 41.9 secs total energy = -297.68344796 Ry Harris-Foulkes estimate = -297.71131814 Ry estimated scf accuracy < 0.09326314 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 2.5 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 47.2 secs total energy = -297.67410524 Ry Harris-Foulkes estimate = -297.68970987 Ry estimated scf accuracy < 0.02985854 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-05, avg # of iterations = 2.9 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 53.0 secs total energy = -297.68248996 Ry Harris-Foulkes estimate = -297.68312494 Ry estimated scf accuracy < 0.00218496 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 1.9 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 58.2 secs total energy = -297.68207969 Ry Harris-Foulkes estimate = -297.68233365 Ry estimated scf accuracy < 0.00045520 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.7 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 64.6 secs total energy = -297.68221089 Ry Harris-Foulkes estimate = -297.68222127 Ry estimated scf accuracy < 0.00002976 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-08, avg # of iterations = 2.1 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 69.9 secs total energy = -297.68221237 Ry Harris-Foulkes estimate = -297.68221397 Ry estimated scf accuracy < 0.00000317 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-09, avg # of iterations = 2.5 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 75.8 secs total energy = -297.68221315 Ry Harris-Foulkes estimate = -297.68221318 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 2.8 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 82.3 secs total energy = -297.68221316 Ry Harris-Foulkes estimate = -297.68221318 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 87.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -58.7009 -25.2313 -25.2313 -25.2313 -18.3401 -8.6909 -7.9691 -7.9691 -1.9705 -1.9705 -1.9705 6.3292 6.3292 6.3292 7.6816 7.6816 7.6816 8.1399 8.1399 8.1399 10.8936 10.8936 10.8936 15.2785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 2545 PWs) bands (ev): -58.7008 -25.2767 -25.2294 -25.2294 -18.3249 -8.5910 -7.9568 -7.5945 -1.9500 -1.9500 -1.8924 4.8715 6.2569 6.2569 6.9364 6.9364 7.0622 7.4318 7.9758 7.9758 10.9741 12.4229 12.4229 15.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2560 PWs) bands (ev): -58.7007 -25.3214 -25.2275 -25.2275 -18.3098 -8.5910 -7.9444 -7.0260 -1.9293 -1.9293 -1.8129 3.2780 6.1702 6.1702 6.4191 6.4191 6.5796 7.2031 7.9099 7.9099 11.0586 13.8088 13.8088 15.6680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2556 PWs) bands (ev): -58.7007 -25.2749 -25.2741 -25.2275 -18.3136 -8.3960 -7.6730 -7.5599 -1.9765 -1.9218 -1.8680 4.8057 4.9037 5.5205 6.1528 6.5682 7.1728 7.4270 7.4892 8.0863 12.3907 12.5517 13.2194 16.2003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2546 PWs) bands (ev): -58.7006 -25.3188 -25.2722 -25.2255 -18.3022 -8.3349 -7.6295 -7.0598 -1.9491 -1.8932 -1.8929 3.2676 4.7793 4.9095 6.0190 6.1827 7.1082 7.3399 7.3467 8.2188 12.5241 13.8288 14.3158 16.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2544 PWs) bands (ev): -58.7005 -25.3162 -25.3162 -25.2236 -18.2945 -8.2092 -7.0940 -7.0940 -1.9640 -1.9640 -1.8564 3.1947 3.3234 4.1238 5.8710 5.8710 7.1189 7.3097 7.3097 8.7278 13.8490 13.8490 15.1451 16.5140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0495 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 2542 PWs) bands (ev): -58.7006 -25.2730 -25.2720 -25.2720 -18.3039 -8.0103 -7.5340 -7.5340 -2.0330 -2.0330 -1.8229 4.7302 4.9138 4.9138 5.5450 5.6986 5.6986 7.9216 7.9216 8.1941 13.1998 13.3355 13.3355 17.5936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2534 PWs) bands (ev): -58.7005 -25.3164 -25.2704 -25.2698 -18.2941 -7.8739 -7.5075 -7.0539 -2.0911 -2.0031 -1.9167 3.2695 4.7890 4.9371 4.9387 5.2175 5.7373 7.9435 8.0826 8.3170 13.3603 14.3108 14.4214 18.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2528 PWs) bands (ev): -58.7004 -25.3140 -25.3140 -25.2681 -18.2861 -7.6550 -7.0488 -7.0488 -2.1082 -2.1082 -2.0631 3.2144 3.3310 4.4730 5.0221 5.1948 5.1948 8.1999 8.1999 8.7482 14.4109 14.4109 15.2196 17.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0053 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2512 PWs) bands (ev): -58.7003 -25.3117 -25.3117 -25.3117 -18.2776 -7.0016 -7.0016 -7.0016 -2.2526 -2.2526 -2.2526 3.1777 3.3386 3.3386 4.8105 4.8105 4.8105 8.7688 8.7688 8.7688 15.2891 15.2891 15.2891 17.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9399 0.9399 0.9399 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8755 ev ! total energy = -297.68221317 Ry Harris-Foulkes estimate = -297.68221317 Ry estimated scf accuracy < 3.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -71.44887028 Ry hartree contribution = 56.44469220 Ry xc contribution = -74.93363030 Ry ewald contribution = -207.74471826 Ry smearing contrib. (-TS) = 0.00031347 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.025E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.025E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 8.90 0.00006049 0.00000000 0.00000000 8.90 0.00 0.00 0.00000000 0.00006049 0.00000000 0.00 8.90 0.00 0.00000000 0.00000000 0.00006049 0.00 0.00 8.90 kinetic stress (kbar) 24734.71 0.00 0.00 0.00 24734.71 0.00 0.00 0.00 24734.71 local stress (kbar) 2106.72 -0.00 -0.00 -0.00 2106.72 -0.00 -0.00 -0.00 2106.72 nonloc. stress (kbar) -3318.30 0.00 0.00 0.00 -3318.30 0.00 0.00 0.00 -3318.30 hartree stress (kbar) 6500.64 -0.00 0.00 -0.00 6500.64 0.00 0.00 0.00 6500.64 exc-cor stress (kbar) 5066.31 -0.00 -0.00 -0.00 5066.31 0.00 -0.00 0.00 5066.31 corecor stress (kbar) -11155.56 0.00 0.00 0.00 -11155.56 0.00 0.00 0.00 -11155.56 ewald stress (kbar) -23925.62 0.00 -0.00 0.00 -23925.62 -0.00 -0.00 -0.00 -23925.62 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -297.6822131695 Ry new trust radius = 0.0062408037 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 427.70265 a.u.^3 ( 63.37899 Ang^3 ) CELL_PARAMETERS (angstrom) 3.987020272 0.000000000 0.000000000 0.000000000 3.987020272 0.000000000 0.000000000 0.000000000 3.987020272 ATOMIC_POSITIONS (angstrom) K 0.000000000 0.000000000 0.000000000 Ta 1.993510136 1.993510136 1.993510136 O 1.993510136 1.993510136 0.000000000 O 1.993510136 0.000000000 1.993510136 O 0.000000000 1.993510136 1.993510136 Writing output data file aiida.save Check: negative starting charge= -0.096238 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.096258 negative rho (up, down): 1.029E-01 0.000E+00 extrapolated charge 40.18083, renormalised to 40.00000 total cpu time spent up to now is 168.4 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.8 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 175.7 secs total energy = -297.68023985 Ry Harris-Foulkes estimate = -297.44175679 Ry estimated scf accuracy < 0.00133666 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 4.0 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 183.6 secs total energy = -297.68206546 Ry Harris-Foulkes estimate = -297.68343096 Ry estimated scf accuracy < 0.00374229 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 2.0 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 189.6 secs total energy = -297.68233570 Ry Harris-Foulkes estimate = -297.68245416 Ry estimated scf accuracy < 0.00042956 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.5 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 194.9 secs total energy = -297.68232582 Ry Harris-Foulkes estimate = -297.68235764 Ry estimated scf accuracy < 0.00025367 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-07, avg # of iterations = 1.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 200.4 secs total energy = -297.68229187 Ry Harris-Foulkes estimate = -297.68232854 Ry estimated scf accuracy < 0.00017458 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 1.1 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 205.6 secs total energy = -297.68225947 Ry Harris-Foulkes estimate = -297.68229558 Ry estimated scf accuracy < 0.00008255 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 2.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 211.9 secs total energy = -297.68226722 Ry Harris-Foulkes estimate = -297.68226958 Ry estimated scf accuracy < 0.00000405 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.5 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 218.2 secs total energy = -297.68226814 Ry Harris-Foulkes estimate = -297.68226817 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 2.3 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 224.3 secs total energy = -297.68226819 Ry Harris-Foulkes estimate = -297.68226817 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.8 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 230.0 secs total energy = -297.68226813 Ry Harris-Foulkes estimate = -297.68226821 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.3 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 235.8 secs total energy = -297.68226816 Ry Harris-Foulkes estimate = -297.68226816 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-12, avg # of iterations = 2.6 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 242.0 secs total energy = -297.68226816 Ry Harris-Foulkes estimate = -297.68226816 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-12, avg # of iterations = 1.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 247.2 secs total energy = -297.68226816 Ry Harris-Foulkes estimate = -297.68226816 Ry estimated scf accuracy < 5.3E-10 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-12, avg # of iterations = 1.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 252.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -58.7910 -25.3140 -25.3140 -25.3140 -18.4063 -8.7373 -8.0166 -8.0166 -2.0353 -2.0353 -2.0353 6.2640 6.2640 6.2640 7.6259 7.6259 7.6259 8.0749 8.0749 8.0749 10.8213 10.8213 10.8213 15.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2496 ( 2545 PWs) bands (ev): -58.7910 -25.3584 -25.3121 -25.3121 -18.3915 -8.6367 -8.0044 -7.6481 -2.0151 -2.0151 -1.9589 4.8123 6.1956 6.1956 6.8815 6.8815 7.0057 7.3786 7.9120 7.9120 10.9008 12.3407 12.3407 15.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4992 ( 2560 PWs) bands (ev): -58.7909 -25.4021 -25.3103 -25.3103 -18.3767 -8.6352 -7.9922 -7.0888 -1.9947 -1.9947 -1.8810 3.2309 6.1195 6.1195 6.3576 6.3576 6.5262 7.1519 7.8464 7.8464 10.9841 13.7158 13.7158 15.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2496 0.2496 ( 2556 PWs) bands (ev): -58.7909 -25.3566 -25.3558 -25.3103 -18.3804 -8.4429 -7.7256 -7.6136 -2.0414 -1.9874 -1.9349 4.7473 4.8463 5.4714 6.0955 6.5184 7.1188 7.3696 7.4222 8.0275 12.3085 12.4681 13.1328 16.0818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2496-0.4992 ( 2546 PWs) bands (ev): -58.7908 -25.3995 -25.3540 -25.3084 -18.3693 -8.3812 -7.6823 -7.1218 -2.0146 -1.9596 -1.9593 3.2205 4.7364 4.8505 5.9705 6.1297 7.0529 7.2717 7.2907 8.1594 12.4404 13.7356 14.2209 16.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4992-0.4992 ( 2544 PWs) bands (ev): -58.7907 -25.3970 -25.3970 -25.3065 -18.3617 -8.2561 -7.1552 -7.1552 -2.0297 -2.0297 -1.9233 3.1443 3.2799 4.0848 5.8247 5.8247 7.0466 7.2522 7.2522 8.6654 13.7556 13.7556 15.0441 16.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0491 0.0000 0.0000 0.0000 0.0000 k = 0.2496 0.2496 0.2496 ( 2542 PWs) bands (ev): -58.7908 -25.3547 -25.3537 -25.3537 -18.3709 -8.0620 -7.5880 -7.5880 -2.0967 -2.0967 -1.8907 4.6745 4.8567 4.8567 5.4907 5.6500 5.6500 7.8632 7.8632 8.1352 13.1116 13.2480 13.2480 17.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2496 0.2496-0.4992 ( 2534 PWs) bands (ev): -58.7907 -25.3972 -25.3522 -25.3517 -18.3614 -7.9259 -7.5619 -7.1159 -2.1535 -2.0676 -1.9827 3.2224 4.7457 4.8767 4.8818 5.1696 5.6864 7.8859 8.0230 8.2575 13.2713 14.2153 14.3253 18.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2496-0.4992-0.4992 ( 2528 PWs) bands (ev): -58.7906 -25.3948 -25.3948 -25.3500 -18.3535 -7.7087 -7.1108 -7.1108 -2.1708 -2.1708 -2.1260 3.1637 3.2875 4.4289 4.9621 5.1469 5.1469 8.1403 8.1403 8.6856 14.3143 14.3143 15.1170 17.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0052 0.0000 0.0000 0.0000 0.0000 k =-0.4992-0.4992-0.4992 ( 2512 PWs) bands (ev): -58.7905 -25.3927 -25.3927 -25.3927 -18.3452 -7.0645 -7.0645 -7.0645 -2.3122 -2.3122 -2.3122 3.1229 3.2951 3.2951 4.7619 4.7619 4.7619 8.7060 8.7060 8.7060 15.1851 15.1851 15.1851 17.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9405 0.9405 0.9405 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8128 ev ! total energy = -297.68226816 Ry Harris-Foulkes estimate = -297.68226816 Ry estimated scf accuracy < 6.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -71.90401201 Ry hartree contribution = 56.56896766 Ry xc contribution = -74.91650672 Ry ewald contribution = -207.43103041 Ry smearing contrib. (-TS) = 0.00031333 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.025E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.025E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.50 -0.00000339 0.00000000 0.00000000 -0.50 0.00 0.00 0.00000000 -0.00000339 0.00000000 0.00 -0.50 0.00 0.00000000 0.00000000 -0.00000339 0.00 0.00 -0.50 kinetic stress (kbar) 24611.76 0.00 0.00 0.00 24611.76 0.00 0.00 0.00 24611.76 local stress (kbar) 2044.26 0.00 -0.00 0.00 2044.26 0.00 -0.00 0.00 2044.26 nonloc. stress (kbar) -3300.86 0.00 0.00 0.00 -3300.86 0.00 0.00 0.00 -3300.86 hartree stress (kbar) 6485.49 -0.00 0.00 -0.00 6485.49 -0.00 0.00 -0.00 6485.49 exc-cor stress (kbar) 5044.93 0.00 0.00 0.00 5044.93 0.00 0.00 0.00 5044.93 corecor stress (kbar) -11104.65 0.00 -0.00 0.00 -11104.65 0.00 -0.00 0.00 -11104.65 ewald stress (kbar) -23781.44 0.00 -0.00 0.00 -23781.44 -0.00 -0.00 -0.00 -23781.44 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 2 scf cycles and 1 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -297.6822681571 Ry Begin final coordinates new unit-cell volume = 427.70265 a.u.^3 ( 63.37899 Ang^3 ) CELL_PARAMETERS (angstrom) 3.987020272 0.000000000 0.000000000 0.000000000 3.987020272 0.000000000 0.000000000 0.000000000 3.987020272 ATOMIC_POSITIONS (angstrom) K 0.000000000 0.000000000 0.000000000 Ta 1.993510136 1.993510136 1.993510136 O 1.993510136 1.993510136 0.000000000 O 1.993510136 0.000000000 1.993510136 O 0.000000000 1.993510136 1.993510136 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1789 885 277 57747 20341 3407 bravais-lattice index = 0 lattice parameter (alat) = 7.5230 a.u. unit-cell volume = 427.7026 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) celldm(1)= 7.523000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.001512 0.000000 0.000000 ) a(2) = ( 0.000000 1.001512 0.000000 ) a(3) = ( 0.000000 0.000000 1.001512 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.998490 0.000000 0.000000 ) b(2) = ( 0.000000 0.998490 0.000000 ) b(3) = ( 0.000000 0.000000 0.998490 ) PseudoPot. # 1 for K read from file: ./pseudo/K.pbesol-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c09b26e904fd37fda5ba5cbae6f9a7a Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 1165 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbesol_v1.uspp.F.UPF MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94790 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 K tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5007561 0.5007561 0.5007561 ) 3 O tau( 3) = ( 0.5007561 0.5007561 0.0000000 ) 4 O tau( 4) = ( 0.5007561 0.0000000 0.5007561 ) 5 O tau( 5) = ( 0.0000000 0.5007561 0.5007561 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 K tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2496225), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.4992450), wk = 0.0937500 k( 4) = ( 0.0000000 0.2496225 0.2496225), wk = 0.3750000 k( 5) = ( 0.0000000 0.2496225 -0.4992450), wk = 0.3750000 k( 6) = ( 0.0000000 -0.4992450 -0.4992450), wk = 0.0937500 k( 7) = ( 0.2496225 0.2496225 0.2496225), wk = 0.2500000 k( 8) = ( 0.2496225 0.2496225 -0.4992450), wk = 0.3750000 k( 9) = ( 0.2496225 -0.4992450 -0.4992450), wk = 0.1875000 k( 10) = ( -0.4992450 -0.4992450 -0.4992450), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 57747 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 20341 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 2562, 24) NL pseudopotentials 3.21 Mb ( 2562, 82) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.44 Mb ( 57747) G-vector shells 0.00 Mb ( 481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.75 Mb ( 2562, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 13.50 Mb ( 110592, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.096258 starting charge 39.98039, renormalised to 40.00000 negative rho (up, down): 9.630E-02 0.000E+00 Starting wfc are 33 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 317.4 secs per-process dynamical memory: 54.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 11.8 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 328.6 secs total energy = -296.89179701 Ry Harris-Foulkes estimate = -298.11308624 Ry estimated scf accuracy < 1.56867516 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 4.0 negative rho (up, down): 1.007E-01 0.000E+00 total cpu time spent up to now is 335.5 secs total energy = -296.67568040 Ry Harris-Foulkes estimate = -298.61587494 Ry estimated scf accuracy < 5.00192562 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 2.9 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 341.8 secs total energy = -297.68407766 Ry Harris-Foulkes estimate = -297.71255806 Ry estimated scf accuracy < 0.09721107 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 2.5 negative rho (up, down): 1.024E-01 0.000E+00 total cpu time spent up to now is 347.1 secs total energy = -297.67400713 Ry Harris-Foulkes estimate = -297.69002624 Ry estimated scf accuracy < 0.03084682 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-05, avg # of iterations = 2.9 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 353.0 secs total energy = -297.68255611 Ry Harris-Foulkes estimate = -297.68317641 Ry estimated scf accuracy < 0.00213626 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 2.4 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 358.2 secs total energy = -297.68247872 Ry Harris-Foulkes estimate = -297.68271098 Ry estimated scf accuracy < 0.00041753 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 3.1 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 364.6 secs total energy = -297.68230301 Ry Harris-Foulkes estimate = -297.68231285 Ry estimated scf accuracy < 0.00002819 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-08, avg # of iterations = 2.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 369.9 secs total energy = -297.68230439 Ry Harris-Foulkes estimate = -297.68230583 Ry estimated scf accuracy < 0.00000281 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-09, avg # of iterations = 2.5 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 375.9 secs total energy = -297.68230509 Ry Harris-Foulkes estimate = -297.68230513 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.5 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 383.6 secs total energy = -297.68230511 Ry Harris-Foulkes estimate = -297.68230512 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-11, avg # of iterations = 2.0 negative rho (up, down): 1.025E-01 0.000E+00 total cpu time spent up to now is 388.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -58.7910 -25.3140 -25.3140 -25.3140 -18.4063 -8.7373 -8.0165 -8.0165 -2.0353 -2.0353 -2.0353 6.2640 6.2640 6.2640 7.6260 7.6260 7.6260 8.0749 8.0749 8.0749 10.8213 10.8213 10.8213 15.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2496 ( 2545 PWs) bands (ev): -58.7909 -25.3584 -25.3121 -25.3121 -18.3915 -8.6367 -8.0044 -7.6480 -2.0151 -2.0151 -1.9589 4.8123 6.1956 6.1956 6.8816 6.8816 7.0058 7.3786 7.9121 7.9121 10.9008 12.3408 12.3408 15.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4992 ( 2560 PWs) bands (ev): -58.7908 -25.4020 -25.3102 -25.3102 -18.3768 -8.6352 -7.9921 -7.0888 -1.9947 -1.9947 -1.8810 3.2309 6.1196 6.1196 6.3576 6.3576 6.5262 7.1519 7.8465 7.8465 10.9841 13.7159 13.7159 15.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2496 0.2496 ( 2556 PWs) bands (ev): -58.7908 -25.3566 -25.3558 -25.3102 -18.3804 -8.4428 -7.7256 -7.6135 -2.0414 -1.9874 -1.9349 4.7473 4.8463 5.4714 6.0955 6.5185 7.1188 7.3696 7.4222 8.0275 12.3086 12.4681 13.1329 16.0818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2496-0.4992 ( 2562 PWs) bands (ev): -58.7907 -25.3995 -25.3540 -25.3084 -18.3693 -8.3812 -7.6822 -7.1217 -2.0146 -1.9597 -1.9594 3.2206 4.7365 4.8505 5.9704 6.1297 7.0530 7.2717 7.2907 8.1594 12.4404 13.7356 14.2209 16.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4992-0.4992 ( 2544 PWs) bands (ev): -58.7906 -25.3970 -25.3970 -25.3065 -18.3618 -8.2561 -7.1552 -7.1552 -2.0297 -2.0297 -1.9233 3.1444 3.2800 4.0848 5.8247 5.8247 7.0467 7.2522 7.2522 8.6654 13.7557 13.7557 15.0442 16.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0491 0.0000 0.0000 0.0000 0.0000 k = 0.2496 0.2496 0.2496 ( 2560 PWs) bands (ev): -58.7907 -25.3547 -25.3537 -25.3537 -18.3709 -8.0619 -7.5879 -7.5879 -2.0967 -2.0967 -1.8908 4.6745 4.8567 4.8567 5.4907 5.6500 5.6500 7.8633 7.8633 8.1352 13.1116 13.2480 13.2480 17.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2496 0.2496-0.4992 ( 2554 PWs) bands (ev): -58.7906 -25.3972 -25.3522 -25.3517 -18.3614 -7.9259 -7.5618 -7.1159 -2.1536 -2.0677 -1.9828 3.2224 4.7457 4.8767 4.8818 5.1696 5.6864 7.8859 8.0230 8.2575 13.2713 14.2153 14.3252 18.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2496-0.4992-0.4992 ( 2528 PWs) bands (ev): -58.7905 -25.3948 -25.3948 -25.3499 -18.3535 -7.7087 -7.1107 -7.1107 -2.1708 -2.1708 -2.1261 3.1637 3.2875 4.4289 4.9621 5.1469 5.1469 8.1403 8.1403 8.6857 14.3143 14.3143 15.1170 17.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0052 0.0000 0.0000 0.0000 0.0000 k =-0.4992-0.4992-0.4992 ( 2512 PWs) bands (ev): -58.7904 -25.3926 -25.3926 -25.3926 -18.3452 -7.0644 -7.0644 -7.0644 -2.3122 -2.3122 -2.3122 3.1229 3.2951 3.2951 4.7619 4.7619 4.7619 8.7061 8.7061 8.7061 15.1851 15.1851 15.1851 17.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9405 0.9405 0.9405 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8129 ev ! total energy = -297.68230511 Ry Harris-Foulkes estimate = -297.68230512 Ry estimated scf accuracy < 5.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -71.90404037 Ry hartree contribution = 56.56894032 Ry xc contribution = -74.91648798 Ry ewald contribution = -207.43103041 Ry smearing contrib. (-TS) = 0.00031333 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.025E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.025E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.50 -0.00000338 0.00000000 0.00000000 -0.50 0.00 0.00 0.00000000 -0.00000338 0.00000000 0.00 -0.50 0.00 0.00000000 0.00000000 -0.00000338 0.00 0.00 -0.50 kinetic stress (kbar) 24611.77 0.00 0.00 0.00 24611.77 0.00 0.00 0.00 24611.77 local stress (kbar) 2044.22 0.00 0.00 0.00 2044.22 -0.00 0.00 -0.00 2044.22 nonloc. stress (kbar) -3300.80 0.00 0.00 0.00 -3300.80 0.00 0.00 0.00 -3300.80 hartree stress (kbar) 6485.48 0.00 -0.00 0.00 6485.48 0.00 -0.00 0.00 6485.48 exc-cor stress (kbar) 5044.92 0.00 0.00 0.00 5044.92 -0.00 0.00 -0.00 5044.92 corecor stress (kbar) -11104.65 -0.00 0.00 -0.00 -11104.65 -0.00 0.00 -0.00 -11104.65 ewald stress (kbar) -23781.44 0.00 -0.00 0.00 -23781.44 -0.00 -0.00 -0.00 -23781.44 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 29.20s CPU 29.87s WALL ( 2 calls) electrons : 208.10s CPU 219.53s WALL ( 3 calls) update_pot : 20.78s CPU 21.38s WALL ( 1 calls) forces : 33.87s CPU 35.12s WALL ( 3 calls) stress : 93.52s CPU 97.71s WALL ( 3 calls) Called by init_run: wfcinit : 3.21s CPU 3.31s WALL ( 2 calls) potinit : 5.30s CPU 5.42s WALL ( 2 calls) Called by electrons: c_bands : 117.75s CPU 124.90s WALL ( 36 calls) sum_band : 50.88s CPU 53.49s WALL ( 36 calls) v_of_rho : 4.88s CPU 5.08s WALL ( 39 calls) v_h : 0.20s CPU 0.22s WALL ( 39 calls) v_xc : 5.38s CPU 5.61s WALL ( 45 calls) newd : 36.84s CPU 38.39s WALL ( 39 calls) mix_rho : 0.56s CPU 0.57s WALL ( 36 calls) Called by c_bands: init_us_2 : 3.82s CPU 4.06s WALL ( 800 calls) cegterg : 109.66s CPU 116.37s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 360 calls) addusdens : 33.36s CPU 35.14s WALL ( 36 calls) Called by *egterg: h_psi : 72.10s CPU 76.77s WALL ( 1366 calls) s_psi : 12.41s CPU 12.97s WALL ( 1366 calls) g_psi : 0.55s CPU 0.61s WALL ( 986 calls) cdiaghg : 2.72s CPU 2.89s WALL ( 1336 calls) cegterg:over : 10.21s CPU 10.65s WALL ( 986 calls) cegterg:upda : 5.86s CPU 6.15s WALL ( 986 calls) cegterg:last : 3.90s CPU 4.12s WALL ( 370 calls) Called by h_psi: h_psi:vloc : 46.10s CPU 49.65s WALL ( 1366 calls) h_psi:vnl : 25.76s CPU 26.85s WALL ( 1366 calls) add_vuspsi : 12.54s CPU 13.08s WALL ( 1366 calls) General routines calbec : 19.08s CPU 19.98s WALL ( 1786 calls) fft : 2.60s CPU 2.70s WALL ( 688 calls) ffts : 0.11s CPU 0.12s WALL ( 75 calls) fftw : 46.62s CPU 49.92s WALL ( 53658 calls) interpolate : 0.45s CPU 0.47s WALL ( 75 calls) PWSCF : 6m27.15s CPU 6m45.63s WALL This run was terminated on: 15:12:43 4Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ; . 80 aiida/nodes/b4/4a/b6ba-7691-4486-8d01-ff336dd64294/path/data-file.xml a562f3aaad0295524300f0cc41d406d6 6e703420cabf87a0eac3e40a83c02384a78c71d9 ? ? ;
T T F F None free 7.522999735017745E+000 7.522999735017745E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.534376401056035E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.534376401056035E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.534376401056035E+000 9.984900321628879E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.984900321628879E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.984900321628879E-001 5 3 K 3.909830000000000E+001 K.pbesol-spn-rrkjus_psl.1.0.0.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Ta 1.809479000000000E+002 ta_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 2.500000000000000E+001 2.000000000000000E+002 2562 F 57747 20341 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC F 0 T -1 5.000000000000000E-003 F F 10 0.000000000000000E+000 1 1 1 1 1 1 1 1 10 1 F 33 24 4.000000000000000E+001 3.238678981645174E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3.125000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.496225080407220E-001 1.875000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 -4.992450160814439E-001 9.375000000000000E-002 0.000000000000000E+000 2.496225080407220E-001 2.496225080407220E-001 3.750000000000000E-001 0.000000000000000E+000 2.496225080407220E-001 -4.992450160814439E-001 3.750000000000000E-001 0.000000000000000E+000 -4.992450160814439E-001 -4.992450160814439E-001 9.375000000000000E-002 2.496225080407220E-001 2.496225080407220E-001 2.496225080407220E-001 2.500000000000000E-001 2.496225080407220E-001 2.496225080407220E-001 -4.992450160814439E-001 3.750000000000000E-001 2.496225080407220E-001 -4.992450160814439E-001 -4.992450160814439E-001 1.875000000000000E-001 -4.992450160814439E-001 -4.992450160814439E-001 -4.992450160814439E-001 3.125000000000000E-002 2562 2517 2545 2560 2556 2562 2544 2560 2554 2528 2512 ; . 81 aiida/nodes/b7/ . . ? ? . . 82 aiida/nodes/b7/52/ . . ? ? . . 83 aiida/nodes/b7/52/b7d8-2746-4793-bff2-738ec0e876a3/ . . ? ? . . 84 aiida/nodes/b7/52/b7d8-2746-4793-bff2-738ec0e876a3/path/ . . ? ? . . 85 aiida/nodes/c4/ . . ? ? . . 86 aiida/nodes/c4/77/ . . ? ? . . 87 aiida/nodes/c4/77/e5d7-93ac-43fd-9827-99bb442bd867/ . . ? ? . . 88 aiida/nodes/c4/77/e5d7-93ac-43fd-9827-99bb442bd867/path/ . . ? ? . . 89 aiida/nodes/c6/ . . ? ? . . 90 aiida/nodes/c6/3e/ . . ? ? . . 91 aiida/nodes/c6/3e/1a4f-3e74-49b1-8725-7d265ef7bf5c/ . . ? ? . . 92 aiida/nodes/c6/3e/1a4f-3e74-49b1-8725-7d265ef7bf5c/path/ . . ? ? . . 93 aiida/nodes/ce/ . . ? ? . . 94 aiida/nodes/ce/38/ . . ? ? . . 95 aiida/nodes/ce/38/723f-c714-46e1-977f-58e80753f4a7/ . . ? ? . . 96 aiida/nodes/ce/38/723f-c714-46e1-977f-58e80753f4a7/path/ . . ? ? . . 97 aiida/nodes/ce/38/723f-c714-46e1-977f-58e80753f4a7/path/K.pbesol-spn-rrkjus_psl.1.0.0.UPF 0c09b26e904fd37fda5ba5cbae6f9a7a 5d01b82334c78ec7f41505b0e35233454108fba2 ? ? ; Generated using "atomic" code by A. Dal Corso v.5.1 Author: ADC Generation date: 23Dec2014 Pseudopotential type: USPP Element: K Functional: PBESOL Suggested minimum cutoff for wavefunctions: 41. Ry Suggested minimum cutoff for charge density: 277. Ry The Pseudo was generated with a Scalar-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.5000 Valence configuration: nl pn l occ Rcut Rcut US E pseu 3S 1 0 2.00 1.200 1.300 -2.592069 4S 2 0 1.00 1.200 1.300 -0.169125 3P 2 1 6.00 1.400 1.600 -1.381556 4P 3 1 0.00 1.400 1.600 -0.058408 Generation configuration: 3S 1 0 2.00 1.200 1.300 -2.592072 4S 2 0 1.00 1.200 1.300 -0.169128 3P 2 1 6.00 1.400 1.600 -1.381562 4P 3 1 0.00 1.400 1.600 -0.058409 3D 3 2 0.00 1.200 1.700 0.050000 3D 3 2 0.00 1.200 1.700 1.000000 Pseudization used: troullier-martins &input title='K', zed=19., rel=1, config='[Ar] 4s1 4p0 3d-1', iswitch=3, dft='PBESOL' / &inputp lpaw=.false., pseudotype=3, file_pseudopw='K.pbesol-spn-rrkjus_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.5, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.0, tm=.true. / 6 3S 1 0 2.00 0.00 1.20 1.30 0.0 4S 2 0 1.00 0.00 1.20 1.30 0.0 3P 2 1 6.00 0.00 1.40 1.60 0.0 4P 3 1 0.00 0.00 1.40 1.60 0.0 3D 3 2 0.00 0.05 1.20 1.70 0.0 3D 3 2 0.00 1.00 1.20 1.70 0.0 4.799378766076401E-005 4.859747519310643E-005 4.920875617982012E-005 4.982772613480284E-005 5.045448177336946E-005 5.108912102736363E-005 5.173174306045993E-005 5.238244828365849E-005 5.304133837097423E-005 5.370851627532393E-005 5.438408624461248E-005 5.506815383802203E-005 5.576082594250580E-005 5.646221078948931E-005 5.717241797178200E-005 5.789155846070096E-005 5.861974462341070E-005 5.935709024048065E-005 6.010371052366355E-005 6.085972213389778E-005 6.162524319953550E-005 6.240039333480067E-005 6.318529365847899E-005 6.398006681284288E-005 6.478483698281478E-005 6.559972991537103E-005 6.642487293919024E-005 6.726039498454865E-005 6.810642660346569E-005 6.896309999010316E-005 6.983054900142061E-005 7.070890917809089E-005 7.159831776567863E-005 7.249891373608511E-005 7.341083780926309E-005 7.433423247520430E-005 7.526924201620391E-005 7.621601252940503E-005 7.717469194962648E-005 7.814543007247826E-005 7.912837857776697E-005 8.012369105319640E-005 8.113152301836581E-005 8.215203194907012E-005 8.318537730190616E-005 8.423172053918760E-005 8.529122515417404E-005 8.636405669661716E-005 8.745038279862811E-005 8.855037320087060E-005 8.966419977908284E-005 9.079203657093380E-005 9.193405980321683E-005 9.309044791938530E-005 9.426138160743525E-005 9.544704382813765E-005 9.664761984362669E-005 9.786329724634742E-005 9.909426598836723E-005 1.003407184110567E-004 1.016028492751426E-004 1.028808557911404E-004 1.041749376501683E-004 1.054852970551494E-004 1.068121387524071E-004 1.081556700636557E-004 1.095161009183963E-004 1.108936438867176E-004 1.122885142125110E-004 1.137009298471029E-004 1.151311114833097E-004 1.165792825899219E-004 1.180456694466212E-004 1.195305011793372E-004 1.210340097960493E-004 1.225564302230376E-004 1.240980003415912E-004 1.256589610251776E-004 1.272395561770791E-004 1.288400327685044E-004 1.304606408771768E-004 1.321016337264105E-004 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