#------------------------------------------------------------------------------ #$Date: 2016-11-21 13:05:34 +0200 (Mon, 21 Nov 2016) $ #$Revision: 1666 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000004.cif $ #------------------------------------------------------------------------------ # # This file is available in the Theoretical Crystallography Open Database # (TCOD), http://www.crystallography.net/tcod/ # # All data on this site have been placed in the public domain by the # contributors. # data_10000004 loop_ _publ_author_name 'Andrius Merkys' _publ_section_title ; Relaxation of COD entry 1001186 using Quantum ESPRESSO and SSSP ; _journal_name_full 'Personal communication to TCOD' _journal_year 2016 _chemical_formula_sum 'Ca 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 3.98802958473 _cell_length_b 3.98802958473 _cell_length_c 3.98802958473 _cod_data_source_file deposit.cif _cod_data_source_block 10000004 _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 10000004 _tcod_software_executable_path /home/aiida/espresso-5.1/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -4270.44873353 _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 13.96000301 _dft_kinetic_energy_cutoff_charge_density 4898.04902111 _dft_kinetic_energy_cutoff_EEX 4898.04902111 _dft_kinetic_energy_cutoff_wavefunctions 612.256127638 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 O1 0.0 0.5 0.5 O Ca1 0.0 0.0 0.0 Ca Ta1 0.5 0.5 0.5 Ta 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' 972b3a02-1034-47e8-a0ef-dc324fdc20ac ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 6d9affe5-47bc-48ed-a26e-3e99f4510e53 ; ; ; ; ;STOP 2 -------------------------------------------------------------------------- mpirun noticed that the job aborted, but has no info as to the process that caused that situation. -------------------------------------------------------------------------- ; 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 7486b452efbf32770b36bd1a3a52bc2d 2a94d1773c010599e8ca422761b8b5fe7bd00ae7 ? 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('894b393f-3ebe-4166-b85a-021af8845691'), parameters=load_node('bda9a470-5799-4f3c-9caf-99bf925de7ec') )[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 1a20099bb13cb1bf00f0c8b86ceea65d ed9ed387b107a6ef197252c28045a732e0e6428b ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "uuid": "6d9affe5-47bc-48ed-a26e-3e99f4510e53", "remote_symlink_list": [], "local_copy_list": [["/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"], ["/home/aiida/.aiida/repository/repository/node/a8/fc/0efa-9e16-4a34-b4f0-f750dca5cbb5/path/ca_pbesol_v1.uspp.F.UPF", "./pseudo/ca_pbesol_v1.uspp.F.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"]], "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 15fdf0c1120b6e316435b3375de6cc77 1cca0cd6c47671e52467fe7a53463308dc26694b ? 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-4935"}' . 7 1/_aiidasubmit.sh 74f5161980c49fe120774db24706f7d3 b21bfabefecff9d8ffc7da03a34a91492ef6c51a ? script ;#!/bin/bash #PBS -r n #PBS -m n #PBS -N aiida-4935 #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 30fe29ff0a09141659c8d7de865b3e30 b4f9340174e28df3c36608552f6f16cc67665771 ? 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 = 360 ecutwfc = 45 ibrav = 0 nat = 5 ntyp = 3 occupations = 'smearing' smearing = 'mv' / &ELECTRONS conv_thr = 1.0000000000d-10 / &IONS / &CELL / ATOMIC_SPECIES Ca 40.078 ca_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Ta 180.9479 ta_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom O 0.0000000000 1.9800000000 1.9800000000 O 1.9800000000 1.9800000000 0.0000000000 O 1.9800000000 0.0000000000 1.9800000000 Ca 0.0000000000 0.0000000000 0.0000000000 Ta 1.9800000000 1.9800000000 1.9800000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 3.9600000000 0.0000000000 0.0000000000 0.0000000000 3.9600000000 0.0000000000 0.0000000000 0.0000000000 3.9600000000 ; . 9 1/out/ . . ? input . . 10 1/pseudo/ . . ? input . . 11 1/aiida.out 59eee5a71347b03dacdf05f79be199d9 6106bf11f14760edac01effbaec036f8963626a4 ? output ; Program PWSCF v.5.1 starts on 4Nov2016 at 16:12:35 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1605 793 241 48489 17071 2945 bravais-lattice index = 0 lattice parameter (alat) = 7.4833 a.u. unit-cell volume = 419.0657 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 41.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 360.0000 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)= 7.483315 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 Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 8 coefficients, rinner = 1.500 1.500 1.500 1.500 1.500 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 Ca 10.00 40.07800 Ca( 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 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Ca tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Ca tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5000000 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: 48489 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 17071 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2176, 25) NL pseudopotentials 2.72 Mb ( 2176, 82) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.37 Mb ( 48489) G-vector shells 0.37 Mb ( 48489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2176, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.093271 starting charge 40.99380, renormalised to 41.00000 negative rho (up, down): 9.328E-02 0.000E+00 Starting wfc are 35 randomized atomic wfcs total cpu time spent up to now is 25.3 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 9.607E-02 0.000E+00 total cpu time spent up to now is 32.1 secs total energy = -313.28190899 Ry Harris-Foulkes estimate = -314.17426957 Ry estimated scf accuracy < 1.16770360 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-03, avg # of iterations = 4.0 negative rho (up, down): 9.691E-02 0.000E+00 total cpu time spent up to now is 39.7 secs total energy = -313.35789458 Ry Harris-Foulkes estimate = -314.42978002 Ry estimated scf accuracy < 2.51963611 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-03, avg # of iterations = 2.9 negative rho (up, down): 9.753E-02 0.000E+00 total cpu time spent up to now is 47.0 secs total energy = -313.86783669 Ry Harris-Foulkes estimate = -313.87496169 Ry estimated scf accuracy < 0.01781213 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-05, avg # of iterations = 3.8 negative rho (up, down): 9.794E-02 0.000E+00 total cpu time spent up to now is 54.2 secs total energy = -313.87075327 Ry Harris-Foulkes estimate = -313.87088950 Ry estimated scf accuracy < 0.00063889 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 3.6 negative rho (up, down): 9.801E-02 0.000E+00 total cpu time spent up to now is 62.3 secs total energy = -313.87089615 Ry Harris-Foulkes estimate = -313.87094127 Ry estimated scf accuracy < 0.00010873 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.6 negative rho (up, down): 9.802E-02 0.000E+00 total cpu time spent up to now is 68.7 secs total energy = -313.87090380 Ry Harris-Foulkes estimate = -313.87091368 Ry estimated scf accuracy < 0.00001737 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-08, avg # of iterations = 2.7 negative rho (up, down): 9.803E-02 0.000E+00 total cpu time spent up to now is 75.0 secs total energy = -313.87090797 Ry Harris-Foulkes estimate = -313.87090793 Ry estimated scf accuracy < 0.00000029 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-10, avg # of iterations = 4.1 negative rho (up, down): 9.803E-02 0.000E+00 total cpu time spent up to now is 83.1 secs total energy = -313.87090806 Ry Harris-Foulkes estimate = -313.87090807 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-11, avg # of iterations = 2.3 negative rho (up, down): 9.803E-02 0.000E+00 total cpu time spent up to now is 89.2 secs total energy = -313.87090807 Ry Harris-Foulkes estimate = -313.87090807 Ry estimated scf accuracy < 8.0E-10 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-12, avg # of iterations = 4.0 negative rho (up, down): 9.803E-02 0.000E+00 total cpu time spent up to now is 97.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -55.6870 -29.0783 -22.4148 -22.4148 -22.4148 -10.1244 -10.1244 -10.1244 -7.7163 -6.8460 -6.8460 7.2181 7.2181 7.2181 8.6014 8.6014 8.6014 9.2930 9.2930 9.2930 12.6699 12.6699 12.6699 14.3647 14.6060 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 1.0000 1.0000 1.0000 0.1025 0.0000 k = 0.0000 0.0000 0.2500 ( 2120 PWs) bands (ev): -55.6869 -29.0762 -22.4761 -22.4121 -22.4121 -10.2357 -10.1208 -10.1208 -7.4044 -6.8302 -6.4537 6.1948 7.1456 7.1456 7.7806 7.9389 7.9389 8.2277 9.1555 9.1555 12.8770 14.1598 14.1598 15.1766 15.2891 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 1.0000 0.9913 0.9913 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2104 PWs) bands (ev): -55.6867 -29.0740 -22.5361 -22.4093 -22.4093 -10.3364 -10.1172 -10.1172 -7.1795 -6.8142 -5.8920 4.7589 7.0808 7.0808 7.1169 7.4247 7.4247 7.9064 9.1013 9.1013 13.1310 15.8105 15.8105 15.8564 15.9411 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 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2125 PWs) bands (ev): -55.6867 -29.0738 -22.4743 -22.4736 -22.4095 -10.2258 -10.1781 -10.1161 -7.1791 -6.5315 -6.3384 5.8813 6.3337 6.5500 7.0492 7.5356 7.9351 8.1416 8.8345 8.9792 14.2434 14.3913 14.6178 15.7944 16.0021 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 0.6086 0.0572 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2142 PWs) bands (ev): -55.6866 -29.0715 -22.5345 -22.4719 -22.4069 -10.2788 -10.1713 -10.1114 -7.0854 -6.4004 -5.8305 4.7548 5.4948 6.3273 6.9540 7.1406 7.6893 8.0897 8.7141 9.1034 14.5243 15.5788 15.8054 16.2856 16.4232 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 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2160 PWs) bands (ev): -55.6864 -29.0689 -22.5329 -22.5329 -22.4045 -10.2240 -10.2240 -10.1055 -7.1083 -5.7696 -5.7696 4.6236 4.8223 4.8903 6.8330 6.8330 7.8787 7.8787 8.5374 9.6656 15.8256 15.8256 15.9199 15.9499 17.1951 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 0.0000 k = 0.2500 0.2500 0.2500 ( 2157 PWs) bands (ev): -55.6866 -29.0715 -22.4718 -22.4715 -22.4715 -10.2087 -10.1661 -10.1661 -6.7617 -6.3484 -6.3484 5.7101 6.2253 6.2253 6.5788 6.5788 6.7018 8.7632 8.7632 9.1396 14.8169 14.8169 15.0237 15.9149 16.3953 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 0.0000 k = 0.2500 0.2500-0.5000 ( 2134 PWs) bands (ev): -55.6864 -29.0691 -22.5319 -22.4695 -22.4684 -10.2423 -10.1658 -10.1539 -6.5969 -6.3585 -5.8161 4.7613 5.4946 5.8291 6.0913 6.4434 6.7232 8.8202 8.9004 9.2444 15.1514 15.5951 15.9332 16.3274 16.5128 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 0.0000 k = 0.2500-0.5000-0.5000 ( 2136 PWs) bands (ev): -55.6863 -29.0667 -22.5295 -22.5295 -22.4659 -10.2075 -10.2075 -10.1484 -6.5224 -5.8025 -5.8025 4.6470 4.8993 5.0433 5.8062 5.8062 6.5159 9.0680 9.0680 9.7053 15.7263 15.8402 15.8402 16.3175 16.9867 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 0.0000 k =-0.5000-0.5000-0.5000 ( 2176 PWs) bands (ev): -55.6861 -29.0645 -22.5265 -22.5265 -22.5265 -10.1907 -10.1907 -10.1907 -5.8359 -5.8359 -5.8359 4.5564 4.9082 4.9082 5.2738 5.2738 5.2738 9.7458 9.7458 9.7458 15.5022 15.5022 15.5022 16.9229 16.9229 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 0.0000 the Fermi energy is 14.2821 ev ! total energy = -313.87090807 Ry Harris-Foulkes estimate = -313.87090807 Ry estimated scf accuracy < 2.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -76.01487568 Ry hartree contribution = 59.49715471 Ry xc contribution = -75.71384495 Ry ewald contribution = -221.63882118 Ry smearing contrib. (-TS) = -0.00052098 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.803E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.803E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 44.22 0.00030058 0.00000000 0.00000000 44.22 0.00 0.00 0.00000000 0.00030058 0.00000000 0.00 44.22 0.00 0.00000000 0.00000000 0.00030058 0.00 0.00 44.22 kinetic stress (kbar) 24794.96 0.00 0.00 0.00 24794.96 0.00 0.00 0.00 24794.96 local stress (kbar) 4125.57 -0.00 -0.00 -0.00 4125.57 -0.00 -0.00 -0.00 4125.57 nonloc. stress (kbar) -3562.19 0.00 0.00 0.00 -3562.19 0.00 0.00 0.00 -3562.19 hartree stress (kbar) 6961.78 0.00 -0.00 0.00 6961.78 0.00 -0.00 0.00 6961.78 exc-cor stress (kbar) 4650.92 0.00 0.00 0.00 4650.92 0.00 0.00 0.00 4650.92 corecor stress (kbar) -10992.80 -0.00 -0.00 -0.00 -10992.80 -0.00 -0.00 -0.00 -10992.80 ewald stress (kbar) -25934.03 -0.00 -0.00 -0.00 -25934.03 -0.00 -0.00 -0.00 -25934.03 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 = -313.8709080685 Ry new trust radius = 0.0307658525 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 428.58408 a.u.^3 ( 63.50961 Ang^3 ) CELL_PARAMETERS (angstrom) 3.989757269 0.000000000 0.000000000 0.000000000 3.989757269 0.000000000 0.000000000 0.000000000 3.989757269 ATOMIC_POSITIONS (angstrom) O 0.000000000 1.994878634 1.994878634 O 1.994878634 1.994878634 0.000000000 O 1.994878634 0.000000000 1.994878634 Ca 0.000000000 0.000000000 0.000000000 Ta 1.994878634 1.994878634 1.994878634 Writing output data file aiida.save Check: negative starting charge= -0.093271 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.093794 negative rho (up, down): 1.006E-01 0.000E+00 extrapolated charge 41.91042, renormalised to 41.00000 total cpu time spent up to now is 185.9 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.6 negative rho (up, down): 9.791E-02 0.000E+00 total cpu time spent up to now is 196.9 secs total energy = -313.78337082 Ry Harris-Foulkes estimate = -312.58753583 Ry estimated scf accuracy < 0.06793883 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 4.6 negative rho (up, down): 9.821E-02 0.000E+00 total cpu time spent up to now is 204.7 secs total energy = -313.86391852 Ry Harris-Foulkes estimate = -313.94506213 Ry estimated scf accuracy < 0.22143229 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 3.2 negative rho (up, down): 9.833E-02 0.000E+00 total cpu time spent up to now is 212.3 secs total energy = -313.87669217 Ry Harris-Foulkes estimate = -313.88301105 Ry estimated scf accuracy < 0.02989187 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-05, avg # of iterations = 2.6 negative rho (up, down): 9.839E-02 0.000E+00 total cpu time spent up to now is 218.2 secs total energy = -313.87434415 Ry Harris-Foulkes estimate = -313.87750782 Ry estimated scf accuracy < 0.01690024 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 2.6 negative rho (up, down): 9.851E-02 0.000E+00 total cpu time spent up to now is 223.4 secs total energy = -313.87113473 Ry Harris-Foulkes estimate = -313.87468951 Ry estimated scf accuracy < 0.00863343 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 3.9 negative rho (up, down): 9.848E-02 0.000E+00 total cpu time spent up to now is 231.2 secs total energy = -313.87264782 Ry Harris-Foulkes estimate = -313.87234490 Ry estimated scf accuracy < 0.00043737 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 3.7 negative rho (up, down): 9.851E-02 0.000E+00 total cpu time spent up to now is 237.8 secs total energy = -313.87240961 Ry Harris-Foulkes estimate = -313.87277445 Ry estimated scf accuracy < 0.00178238 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.6 negative rho (up, down): 9.859E-02 0.000E+00 total cpu time spent up to now is 245.1 secs total energy = -313.87203052 Ry Harris-Foulkes estimate = -313.87244997 Ry estimated scf accuracy < 0.00076298 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 3.7 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 252.5 secs total energy = -313.87221389 Ry Harris-Foulkes estimate = -313.87222875 Ry estimated scf accuracy < 0.00003170 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-08, avg # of iterations = 2.5 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 258.4 secs total energy = -313.87221975 Ry Harris-Foulkes estimate = -313.87221984 Ry estimated scf accuracy < 0.00000094 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 2.5 negative rho (up, down): 9.859E-02 0.000E+00 total cpu time spent up to now is 265.5 secs total energy = -313.87221943 Ry Harris-Foulkes estimate = -313.87221992 Ry estimated scf accuracy < 0.00000087 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 2.8 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 272.5 secs total energy = -313.87221963 Ry Harris-Foulkes estimate = -313.87221964 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-11, avg # of iterations = 3.2 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 279.4 secs total energy = -313.87221964 Ry Harris-Foulkes estimate = -313.87221964 Ry estimated scf accuracy < 1.7E-09 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-12, avg # of iterations = 3.4 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 287.1 secs total energy = -313.87221964 Ry Harris-Foulkes estimate = -313.87221964 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-12, avg # of iterations = 2.3 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 293.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -56.1378 -29.4764 -22.8241 -22.8241 -22.8241 -10.5168 -10.5168 -10.5168 -7.9340 -7.0785 -7.0785 6.9208 6.9208 6.9208 8.3313 8.3313 8.3313 8.9616 8.9616 8.9616 12.3280 12.3280 12.3280 13.9049 14.2667 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 1.0000 1.0000 1.0000 0.3176 0.0000 k = 0.0000 0.0000 0.2481 ( 2120 PWs) bands (ev): -56.1377 -29.4745 -22.8791 -22.8218 -22.8218 -10.6123 -10.5135 -10.5135 -7.6441 -7.0637 -6.7174 5.9095 6.8670 6.8670 7.5064 7.6768 7.6768 7.9721 8.8255 8.8255 12.5257 13.7712 13.7712 14.8048 14.9245 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 1.0000 0.9731 0.9731 0.0000 0.0000 k = 0.0000 0.0000-0.4963 ( 2104 PWs) bands (ev): -56.1375 -29.4726 -22.9329 -22.8193 -22.8193 -10.7001 -10.5102 -10.5102 -7.4340 -7.0488 -6.2017 4.5270 6.8442 6.8442 6.8611 7.1399 7.1399 7.6623 8.7713 8.7713 12.7664 15.3547 15.3547 15.4570 15.5526 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 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2481 0.2481 ( 2125 PWs) bands (ev): -56.1376 -29.4724 -22.8774 -22.8769 -22.8195 -10.6043 -10.5648 -10.5093 -7.4235 -6.7921 -6.6114 5.6345 6.0532 6.2802 6.7864 7.2955 7.6719 7.8704 8.4928 8.6966 13.8504 13.9908 14.2375 15.5497 15.6588 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 0.5999 0.0655 0.0000 0.0000 0.0000 k = 0.0000 0.2481-0.4963 ( 2142 PWs) bands (ev): -56.1374 -29.4703 -22.9314 -22.8753 -22.8172 -10.6523 -10.5589 -10.5051 -7.3268 -6.6728 -6.1458 4.5214 5.2933 6.0396 6.7245 6.8915 7.4306 7.8215 8.3670 8.8177 14.1144 15.1807 15.3537 15.8700 16.0170 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 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4963-0.4963 ( 2160 PWs) bands (ev): -56.1373 -29.4680 -22.9300 -22.9300 -22.8151 -10.6065 -10.6065 -10.4999 -7.3375 -6.0904 -6.0904 4.3748 4.6383 4.6757 6.6102 6.6102 7.6129 7.6129 8.1767 9.3636 15.3723 15.3723 15.5285 15.5447 16.7811 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 0.0000 k = 0.2481 0.2481 0.2481 ( 2157 PWs) bands (ev): -56.1374 -29.4703 -22.8753 -22.8750 -22.8750 -10.5903 -10.5541 -10.5541 -7.0325 -6.6194 -6.6194 5.4730 5.9739 5.9739 6.3276 6.3276 6.4009 8.4831 8.4831 8.8536 14.4275 14.4275 14.5955 15.5093 15.9773 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 0.0000 k = 0.2481 0.2481-0.4963 ( 2134 PWs) bands (ev): -56.1373 -29.4682 -22.9291 -22.8731 -22.8722 -10.6214 -10.5541 -10.5434 -6.8702 -6.6276 -6.1321 4.5262 5.2919 5.6191 5.8400 6.1618 6.4449 8.5414 8.6149 8.9562 14.7302 15.1882 15.5236 15.9224 16.0857 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 0.0000 k = 0.2481-0.4963-0.4963 ( 2136 PWs) bands (ev): -56.1371 -29.4661 -22.9270 -22.9270 -22.8700 -10.5917 -10.5917 -10.5385 -6.7877 -6.1191 -6.1191 4.3943 4.6844 4.8499 5.5949 5.5949 6.2197 8.7813 8.7813 9.4017 15.3347 15.4238 15.4238 15.9144 16.5168 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 0.0000 k =-0.4963-0.4963-0.4963 ( 2176 PWs) bands (ev): -56.1370 -29.4641 -22.9243 -22.9243 -22.9243 -10.5768 -10.5768 -10.5768 -6.1481 -6.1481 -6.1481 4.2859 4.6929 4.6929 5.0706 5.0706 5.0706 9.4406 9.4406 9.4406 15.1197 15.1197 15.1197 16.5140 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8875 ev ! total energy = -313.87221964 Ry Harris-Foulkes estimate = -313.87221964 Ry estimated scf accuracy < 2.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -78.41462384 Ry hartree contribution = 60.15334559 Ry xc contribution = -75.62455286 Ry ewald contribution = -219.98574669 Ry smearing contrib. (-TS) = -0.00064184 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.858E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.858E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -2.68 -0.00001825 0.00000000 0.00000000 -2.68 0.00 0.00 0.00000000 -0.00001825 0.00000000 0.00 -2.68 0.00 0.00000000 0.00000000 -0.00001825 0.00 0.00 -2.68 kinetic stress (kbar) 24187.96 0.00 0.00 0.00 24187.96 0.00 0.00 0.00 24187.96 local stress (kbar) 3755.13 0.00 0.00 0.00 3755.13 0.00 0.00 0.00 3755.13 nonloc. stress (kbar) -3468.48 0.00 0.00 0.00 -3468.48 0.00 0.00 0.00 -3468.48 hartree stress (kbar) 6882.24 -0.00 -0.00 -0.00 6882.24 -0.00 -0.00 -0.00 6882.24 exc-cor stress (kbar) 4555.65 0.00 0.00 0.00 4555.65 -0.00 0.00 -0.00 4555.65 corecor stress (kbar) -10746.25 0.00 0.00 0.00 -10746.25 -0.00 0.00 -0.00 -10746.25 ewald stress (kbar) -25168.94 0.00 -0.00 0.00 -25168.94 -0.00 -0.00 -0.00 -25168.94 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 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -313.8709080685 Ry enthalpy new = -313.8722196379 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0017929403 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 428.02755 a.u.^3 ( 63.42714 Ang^3 ) CELL_PARAMETERS (angstrom) 3.988029585 0.000000000 0.000000000 0.000000000 3.988029585 0.000000000 0.000000000 0.000000000 3.988029585 ATOMIC_POSITIONS (angstrom) O 0.000000000 1.994014792 1.994014792 O 1.994014792 1.994014792 0.000000000 O 1.994014792 0.000000000 1.994014792 Ca 0.000000000 0.000000000 0.000000000 Ta 1.994014792 1.994014792 1.994014792 Writing output data file aiida.save Check: negative starting charge= -0.093794 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.093765 negative rho (up, down): 9.843E-02 0.000E+00 extrapolated charge 40.94670, renormalised to 41.00000 total cpu time spent up to now is 383.9 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 9.859E-02 0.000E+00 total cpu time spent up to now is 391.2 secs total energy = -313.87195749 Ry Harris-Foulkes estimate = -313.94791419 Ry estimated scf accuracy < 0.00019946 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 4.2 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 400.9 secs total energy = -313.87218205 Ry Harris-Foulkes estimate = -313.87244352 Ry estimated scf accuracy < 0.00075407 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 3.2 negative rho (up, down): 9.857E-02 0.000E+00 total cpu time spent up to now is 407.5 secs total energy = -313.87223405 Ry Harris-Foulkes estimate = -313.87225060 Ry estimated scf accuracy < 0.00007845 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 1.1 negative rho (up, down): 9.857E-02 0.000E+00 total cpu time spent up to now is 413.7 secs total energy = -313.87223198 Ry Harris-Foulkes estimate = -313.87223595 Ry estimated scf accuracy < 0.00003930 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-08, avg # of iterations = 1.4 negative rho (up, down): 9.856E-02 0.000E+00 total cpu time spent up to now is 419.9 secs total energy = -313.87222663 Ry Harris-Foulkes estimate = -313.87223248 Ry estimated scf accuracy < 0.00002615 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 1.3 negative rho (up, down): 9.856E-02 0.000E+00 total cpu time spent up to now is 426.2 secs total energy = -313.87222400 Ry Harris-Foulkes estimate = -313.87222752 Ry estimated scf accuracy < 0.00000985 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 2.4 negative rho (up, down): 9.856E-02 0.000E+00 total cpu time spent up to now is 432.4 secs total energy = -313.87222496 Ry Harris-Foulkes estimate = -313.87222513 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 2.0 negative rho (up, down): 9.856E-02 0.000E+00 total cpu time spent up to now is 438.7 secs total energy = -313.87222497 Ry Harris-Foulkes estimate = -313.87222499 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 1.4 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 445.3 secs total energy = -313.87222491 Ry Harris-Foulkes estimate = -313.87222498 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 2.4 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 452.2 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 8.7E-09 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 3.1 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 458.9 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 3.1E-10 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 2.5 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 465.9 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 3.4E-10 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 1.0 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 471.6 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 3.4E-10 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 1.0 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 477.1 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 3.2E-10 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 2.3 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 484.4 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 8.3E-10 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 1.5 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 491.0 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 5.3E-10 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 2.6 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 497.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -56.1117 -29.4536 -22.8004 -22.8004 -22.8004 -10.4943 -10.4943 -10.4943 -7.9215 -7.0652 -7.0652 6.9378 6.9378 6.9378 8.3468 8.3468 8.3468 8.9806 8.9806 8.9806 12.3477 12.3477 12.3477 13.9312 14.2862 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 1.0000 1.0000 1.0000 0.3019 0.0000 k = 0.0000 0.0000 0.2482 ( 2120 PWs) bands (ev): -56.1116 -29.4516 -22.8557 -22.7980 -22.7980 -10.5907 -10.4910 -10.4910 -7.6304 -7.0503 -6.7023 5.9259 6.8830 6.8830 7.5221 7.6919 7.6919 7.9868 8.8444 8.8444 12.5460 13.7936 13.7936 14.8264 14.9454 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 1.0000 0.9743 0.9743 0.0000 0.0000 k = 0.0000 0.0000-0.4965 ( 2104 PWs) bands (ev): -56.1114 -29.4497 -22.9098 -22.7955 -22.7955 -10.6792 -10.4877 -10.4877 -7.4195 -7.0353 -6.1840 4.5404 6.8578 6.8578 6.8757 7.1563 7.1563 7.6763 8.7902 8.7902 12.7875 15.3810 15.3810 15.4799 15.5749 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 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2482 0.2482 ( 2125 PWs) bands (ev): -56.1114 -29.4495 -22.8540 -22.8535 -22.7957 -10.5826 -10.5426 -10.4868 -7.4095 -6.7772 -6.5957 5.6487 6.0693 6.2955 6.8015 7.3093 7.6870 7.8860 8.5123 8.7128 13.8731 14.0139 14.2595 15.5757 15.6823 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 0.6005 0.0650 0.0000 0.0000 0.0000 k = 0.0000 0.2482-0.4965 ( 2142 PWs) bands (ev): -56.1113 -29.4474 -22.9084 -22.8519 -22.7934 -10.6308 -10.5367 -10.4825 -7.3130 -6.6573 -6.1278 4.5349 5.3049 6.0561 6.7377 6.9059 7.4455 7.8369 8.3868 8.8341 14.1381 15.2036 15.3797 15.8939 16.0403 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 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4965-0.4965 ( 2160 PWs) bands (ev): -56.1112 -29.4452 -22.9069 -22.9069 -22.7913 -10.5846 -10.5846 -10.4773 -7.3243 -6.0720 -6.0720 4.3891 4.6489 4.6881 6.6231 6.6231 7.6282 7.6282 8.1973 9.3809 15.3984 15.3984 15.5510 15.5680 16.8059 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 0.0000 k = 0.2482 0.2482 0.2482 ( 2157 PWs) bands (ev): -56.1113 -29.4474 -22.8518 -22.8515 -22.8515 -10.5684 -10.5319 -10.5319 -7.0170 -6.6039 -6.6039 5.4868 5.9885 5.9885 6.3419 6.3419 6.4181 8.4992 8.4992 8.8700 14.4500 14.4500 14.6202 15.5326 16.0013 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 0.0000 k = 0.2482 0.2482-0.4965 ( 2134 PWs) bands (ev): -56.1112 -29.4453 -22.9060 -22.8497 -22.8488 -10.5996 -10.5318 -10.5211 -6.8545 -6.6121 -6.1140 4.5398 5.3036 5.6312 5.8546 6.1779 6.4607 8.5574 8.6313 8.9728 14.7545 15.2116 15.5473 15.9456 16.1102 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 0.0000 k = 0.2482-0.4965-0.4965 ( 2136 PWs) bands (ev): -56.1110 -29.4432 -22.9039 -22.9039 -22.8465 -10.5697 -10.5697 -10.5161 -6.7724 -6.1010 -6.1010 4.4088 4.6968 4.8610 5.6070 5.6070 6.2366 8.7977 8.7977 9.4191 15.3571 15.4478 15.4478 15.9376 16.5437 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 0.0000 k =-0.4965-0.4965-0.4965 ( 2176 PWs) bands (ev): -56.1109 -29.4412 -22.9012 -22.9012 -22.9012 -10.5546 -10.5546 -10.5546 -6.1302 -6.1302 -6.1302 4.3014 4.7053 4.7053 5.0822 5.0822 5.0822 9.4581 9.4581 9.4581 15.1416 15.1416 15.1416 16.5375 16.5375 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 0.0000 the Fermi energy is 13.9103 ev ! total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 8.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -78.27630102 Ry hartree contribution = 60.11543973 Ry xc contribution = -75.62968023 Ry ewald contribution = -220.08104835 Ry smearing contrib. (-TS) = -0.00063506 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.855E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.855E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.11 -0.00000072 0.00000000 0.00000000 -0.11 0.00 0.00 0.00000000 -0.00000072 0.00000000 0.00 -0.11 0.00 0.00000000 0.00000000 -0.00000072 0.00 0.00 -0.11 kinetic stress (kbar) 24222.63 0.00 0.00 0.00 24222.63 0.00 0.00 0.00 24222.63 local stress (kbar) 3776.09 -0.00 0.00 -0.00 3776.09 -0.00 0.00 -0.00 3776.09 nonloc. stress (kbar) -3473.85 0.00 0.00 0.00 -3473.85 0.00 0.00 0.00 -3473.85 hartree stress (kbar) 6886.85 0.00 -0.00 0.00 6886.85 0.00 -0.00 0.00 6886.85 exc-cor stress (kbar) 4561.11 0.00 0.00 0.00 4561.11 -0.00 0.00 -0.00 4561.11 corecor stress (kbar) -10760.36 -0.00 -0.00 -0.00 -10760.36 -0.00 -0.00 -0.00 -10760.36 ewald stress (kbar) -25212.58 0.00 -0.00 0.00 -25212.58 -0.00 -0.00 -0.00 -25212.58 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 3 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -313.8722249274 Ry Begin final coordinates new unit-cell volume = 428.02755 a.u.^3 ( 63.42714 Ang^3 ) CELL_PARAMETERS (angstrom) 3.988029585 0.000000000 0.000000000 0.000000000 3.988029585 0.000000000 0.000000000 0.000000000 3.988029585 ATOMIC_POSITIONS (angstrom) O 0.000000000 1.994014792 1.994014792 O 1.994014792 1.994014792 0.000000000 O 1.994014792 0.000000000 1.994014792 Ca 0.000000000 0.000000000 0.000000000 Ta 1.994014792 1.994014792 1.994014792 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 1617 805 241 49317 17365 2945 bravais-lattice index = 0 lattice parameter (alat) = 7.4833 a.u. unit-cell volume = 428.0275 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 41.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) celldm(1)= 7.483315 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) = ( 1.007078 0.000000 0.000000 ) a(2) = ( 0.000000 1.007078 0.000000 ) a(3) = ( 0.000000 0.000000 1.007078 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.992972 0.000000 0.000000 ) b(2) = ( 0.000000 0.992972 0.000000 ) b(3) = ( 0.000000 0.000000 0.992972 ) PseudoPot. # 1 for Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 8 coefficients, rinner = 1.500 1.500 1.500 1.500 1.500 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 Ca 10.00 40.07800 Ca( 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 O tau( 1) = ( 0.0000000 0.5035391 0.5035391 ) 2 O tau( 2) = ( 0.5035391 0.5035391 0.0000000 ) 3 O tau( 3) = ( 0.5035391 0.0000000 0.5035391 ) 4 Ca tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5035391 0.5035391 0.5035391 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Ca tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5000000 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 0.2482429), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.4964858), wk = 0.0937500 k( 4) = ( 0.0000000 0.2482429 0.2482429), wk = 0.3750000 k( 5) = ( 0.0000000 0.2482429 -0.4964858), wk = 0.3750000 k( 6) = ( 0.0000000 -0.4964858 -0.4964858), wk = 0.0937500 k( 7) = ( 0.2482429 0.2482429 0.2482429), wk = 0.2500000 k( 8) = ( 0.2482429 0.2482429 -0.4964858), wk = 0.3750000 k( 9) = ( 0.2482429 -0.4964858 -0.4964858), wk = 0.1875000 k( 10) = ( -0.4964858 -0.4964858 -0.4964858), 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: 49317 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 17365 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 2201, 25) NL pseudopotentials 2.75 Mb ( 2201, 82) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.38 Mb ( 49317) G-vector shells 0.00 Mb ( 433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.36 Mb ( 2201, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.093765 starting charge 40.99380, renormalised to 41.00000 negative rho (up, down): 9.378E-02 0.000E+00 Starting wfc are 35 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 570.1 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.7 negative rho (up, down): 9.639E-02 0.000E+00 total cpu time spent up to now is 585.1 secs total energy = -313.30815550 Ry Harris-Foulkes estimate = -314.18129757 Ry estimated scf accuracy < 1.14217563 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 3.7 negative rho (up, down): 9.732E-02 0.000E+00 total cpu time spent up to now is 593.3 secs total energy = -313.36073165 Ry Harris-Foulkes estimate = -314.41851360 Ry estimated scf accuracy < 2.49197946 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 2.9 negative rho (up, down): 9.802E-02 0.000E+00 total cpu time spent up to now is 601.1 secs total energy = -313.86895630 Ry Harris-Foulkes estimate = -313.87722807 Ry estimated scf accuracy < 0.02069884 Ry Maximum CPU time exceeded max_seconds = 600.00 elapsed seconds = 600.84 Writing output data file aiida.save init_run : 22.27s CPU 33.87s WALL ( 2 calls) electrons : 213.94s CPU 324.01s WALL ( 4 calls) update_pot : 30.41s CPU 43.95s WALL ( 2 calls) forces : 35.60s CPU 53.31s WALL ( 3 calls) stress : 95.89s CPU 141.99s WALL ( 3 calls) Called by init_run: wfcinit : 2.75s CPU 4.13s WALL ( 2 calls) potinit : 3.84s CPU 5.80s WALL ( 2 calls) Called by electrons: c_bands : 122.02s CPU 183.71s WALL ( 45 calls) sum_band : 50.72s CPU 76.20s WALL ( 45 calls) v_of_rho : 5.11s CPU 7.92s WALL ( 49 calls) v_h : 0.22s CPU 0.35s WALL ( 49 calls) v_xc : 5.54s CPU 8.36s WALL ( 55 calls) newd : 38.71s CPU 60.38s WALL ( 49 calls) mix_rho : 0.58s CPU 0.95s WALL ( 45 calls) Called by c_bands: init_us_2 : 3.94s CPU 5.78s WALL ( 980 calls) cegterg : 113.59s CPU 171.15s WALL ( 450 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.11s WALL ( 450 calls) addusdens : 34.67s CPU 51.84s WALL ( 45 calls) Called by *egterg: h_psi : 67.05s CPU 101.95s WALL ( 1829 calls) s_psi : 14.53s CPU 21.49s WALL ( 1829 calls) g_psi : 0.62s CPU 0.96s WALL ( 1359 calls) cdiaghg : 4.14s CPU 6.21s WALL ( 1789 calls) cegterg:over : 12.35s CPU 18.29s WALL ( 1359 calls) cegterg:upda : 7.30s CPU 10.85s WALL ( 1359 calls) cegterg:last : 4.69s CPU 6.92s WALL ( 470 calls) Called by h_psi: h_psi:vloc : 37.59s CPU 57.97s WALL ( 1829 calls) h_psi:vnl : 29.23s CPU 43.60s WALL ( 1829 calls) add_vuspsi : 14.56s CPU 21.72s WALL ( 1829 calls) General routines calbec : 20.99s CPU 31.32s WALL ( 2339 calls) fft : 2.70s CPU 4.14s WALL ( 847 calls) ffts : 0.08s CPU 0.13s WALL ( 94 calls) fftw : 36.63s CPU 54.77s WALL ( 71294 calls) interpolate : 0.43s CPU 0.68s WALL ( 94 calls) davcio : 0.00s CPU 0.01s WALL ( 16 calls) PWSCF : 6m40.30s CPU 10m 1.17s WALL This run was terminated on: 16:22:36 4Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ; . 12 1/data-file.xml 189ac55905acdecb7ac22969ae4709c6 6363dfe5d9d12884b16c6ee5058709351002adbc ? output ;
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{"version": "176435", "license": "CC0", "db_uri": "http://www.crystallogr= aphy.net", "uri": "http://www.crystallography.net/cod/1001186.cif@176435", = "db_name": "Crystallography Open Database", "extras": {}, "source_md5": "32= 22b3c077997731976edd826d4f429e", "id": "1001186"}, "formulae": ["Ca0.91 O3 = Ta0.84"], "filename": "tmpZY3s7w", "spacegroup_numbers": [null], "md5": "32= 22b3c077997731976edd826d4f429e"}, "4931": {}, "4932": {"first_line_source_c= ode": 88, "source_code": "@optional_inline\ndef _get_aiida_structure_ase_in= line(cif=3DNone, parameters=3DNone):\n \"\"\"\n Creates :py:class:`ai= ida.orm.data.structure.StructureData` using ASE.\n\n .. note:: unable to= correctly import structures of alloys.\n .. note:: requires ASE module.= \n \"\"\"\n from aiida.orm.data.structure import StructureData\n\n = kwargs =3D {}\n if parameters is not None:\n kwargs =3D paramete= rs.get_dict()\n return {'structure': StructureData(ase=3Dcif.get_ase(**k= wargs))}\n", "source_file": "# -*- coding: utf-8 -*-\nfrom aiida.orm.data.s= inglefile import SinglefileData\nfrom aiida.orm.calculation.inline import o= ptional_inline\n\n__copyright__ =3D u\"Copyright (c), This file is part of = the AiiDA platform. For further information please visit http://www.aiida.n= et/.. All rights reserved.\"\n__license__ =3D \"MIT license, see LICENSE.tx= t file\"\n__version__ =3D \"0.6.0\"\n__authors__ =3D \"The AiiDA team.\"\n\= nase_loops =3D {\n '_atom_site': [\n '_atom_site_label',\n = '_atom_site_occupancy',\n '_atom_site_fract_x',\n '_atom_sit= e_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_equiv',\n '_atom_site_B_equiv_= geom_mean',\n '_atom_site_U_equiv_geom_mean',\n '_atom_site_t= ype_symbol',\n ]\n}\n\nsymmetry_tags =3D [\n '_symmetry_equiv_pos_sit= e_id',\n '_symmetry_equiv_pos_as_xyz',\n\n '_symmetry_Int_Tables_numb= er',\n '_symmetry_space_group_name_H-M',\n '_symmetry_space_group_nam= e_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 '_sp= ace_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 otherwise.\n \"\"\"\n try:\n = import CifFile\n except ImportError:\n return False\n ret= urn True\n\n\ndef symop_string_from_symop_matrix_tr(matrix, tr=3D[0, 0, 0],= eps=3D0):\n \"\"\"\n Construct a CIF representation of symmetry oper= ator plus translation.\n See International Tables for Crystallography Vo= l. A. (2002) for\n definition.\n\n :param matrix: 3x3 matrix, represe= nting the symmetry operator\n :param tr: translation vector of length 3 = (default [0, 0, 0])\n :param eps: epsilon parameter for fuzzy comparison= x =3D=3D 0\n :return: CIF representation 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 matrix[i][j] < -eps:\n s= ign =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(par= ts[i],sign,abs(tr[i])))\n parts[i] =3D re.sub('^\\+', '', parts[i])\= n return \",\".join(parts)\n\n\n@optional_inline\ndef _get_aiida_structu= re_ase_inline(cif=3DNone, parameters=3DNone):\n \"\"\"\n Creates :py:= class:`aiida.orm.data.structure.StructureData` using ASE.\n\n .. note:: = unable to correctly import structures of alloys.\n .. note:: requires AS= E module.\n \"\"\"\n from aiida.orm.data.structure import StructureDa= ta\n\n kwargs =3D {}\n if parameters is not None:\n kwargs =3D= parameters.get_dict()\n return {'structure': StructureData(ase=3Dcif.ge= t_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.structure import StructureData\n\n k= wargs =3D {}\n if parameters is not None:\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 str= uct =3D parser.get_structures(**kwargs)[0]\n return {'structure': St= ructureData(pymatgen_structure=3Dstruct)}\n except IndexError:\n = raise ValueError(\"pymatgen failed to provide a structure from the cif file= \")\n\n\ndef cif_from_ase(ase, full_occupancies=3DFalse, add_fake_biso=3DFa= lse):\n \"\"\"\n Construct a CIF datablock from the ASE structure. Th= e code is taken\n from\n https://wiki.fysik.dtu.dk/ase/epydoc/ase.io.= cif-pysrc.html#write_cif,\n as the original ASE code contains a bug in p= rinting the\n Hermann-Mauguin symmetry 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 data= blocks =3D []\n for i, atoms in enumerate(ase):\n datablock =3D d= ict()\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(c= ell[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_length_b'] =3D str(b)\n datablo= ck['_cell_length_c'] =3D str(c)\n datablock['_cell_angle_alpha'] =3D= str(alpha)\n datablock['_cell_angle_beta'] =3D str(beta)\n d= atablock['_cell_angle_gamma'] =3D str(gamma)\n\n if atoms.pbc.all():= \n datablock['_symmetry_space_group_name_H-M'] =3D 'P 1'\n = datablock['_symmetry_int_tables_number'] =3D str(1)\n data= block['_symmetry_equiv_pos_as_xyz'] =3D ['x, y, z']\n\n datablock['_= atom_site_label'] =3D []\n datablock['_atom_site_fract_x'] =3D []\n = datablock['_atom_site_fract_y'] =3D []\n datablock['_atom_sit= e_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_therma= l_displace_type'] =3D []\n datablock['_atom_site_B_iso_or_equiv'= ] =3D []\n\n scaled =3D atoms.get_scaled_positions()\n no =3D= {}\n for i, atom in enumerate(atoms):\n symbol =3D atom.= symbol\n if symbol in no:\n no[symbol] +=3D 1\n = else:\n no[symbol] =3D 1\n datablock['_= atom_site_label'].append(symbol + str(no[symbol]))\n datablock['= _atom_site_fract_x'].append(str(scaled[i][0]))\n datablock['_ato= m_site_fract_y'].append(str(scaled[i][1]))\n datablock['_atom_si= te_fract_z'].append(str(scaled[i][2]))\n datablock['_atom_site_t= ype_symbol'].append(symbol)\n\n if full_occupancies:\n = datablock['_atom_site_occupancy'].append(str(1.0))\n if ad= d_fake_biso:\n datablock['_atom_site_thermal_displace_type']= .append('Biso')\n datablock['_atom_site_B_iso_or_equiv'].app= end(str(1.0))\n\n datablocks.append(datablock)\n return datablock= s\n\n\ndef pycifrw_from_cif(datablocks, loops=3Ddict(), names=3DNone):\n = \"\"\"\n Constructs PyCifRW's CifFile from an array of CIF datablocks.\= n\n :param datablocks: an array of CIF datablocks\n :param loops: opt= ional list of lists of CIF tag loops.\n :param names: optional list of d= atablock names\n :return: CifFile\n \"\"\"\n import CifFile\n\n = cif =3D CifFile.CifFile()\n if names and len(names) < len(datablocks):\= n raise ValueError(\"Not enough names supplied for \"\n = \"datablocks: {} (names) < \"\n \"{} (d= atablocks)\".format(len(names),\n = len(datablocks)))\n for i,values in enumerate(datablocks):\n = name =3D str(i)\n if names:\n name =3D names[i]\n = cif.NewBlock(name)\n datablock =3D cif[name]\n for loopna= me in loops.keys():\n loopdata =3D ([[]], [[]])\n row= _size =3D None\n for tag in loops[loopname]:\n if= tag in values:\n tag_values =3D values.pop(tag)\n = if not isinstance(tag_values, list):\n = tag_values =3D [tag_values]\n if row_size is None:\n = row_size =3D len(tag_values)\n elif= row_size !=3D len(tag_values):\n raise ValueError(\= "Number of values for tag \"\n \"'{= }' is different from \"\n \"the oth= ers in the same \"\n \"loop\".forma= t(tag))\n loopdata[0][0].append(tag)\n = loopdata[1][0].append(tag_values)\n if row_size is not None an= d row_size > 0:\n datablock.AddCifItem(loopdata)\n fo= r 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 equivalent atoms.\n\n :param node: a = :py:class:`aiida.orm.data.cif.CifData` instance.\n :return: dict with :p= y:class:`aiida.orm.data.cif.CifData`\n\n .. note:: can be used as inline= calculation.\n \"\"\"\n from aiida.orm.data.structure import Structu= reData, ase_refine_cell\n\n if len(node.values.keys()) > 1:\n rai= se ValueError(\"CifData seems to contain more than one data \"\n = \"block -- multiblock CIF files are not \"\n = \"supported yet\")\n\n name =3D node.values.keys()[0]\n\n ori= ginal_atoms =3D node.get_ase(index=3DNone)\n if len(original_atoms) > 1:= \n raise ValueError(\"CifData seems to contain more than one crystal= \"\n \"structure -- such refinement is not support= ed \"\n \"yet\")\n\n original_atoms =3D original= _atoms[0]\n\n refined_atoms, symmetry =3D ase_refine_cell(original_atoms= )\n\n cif =3D CifData(ase=3Drefined_atoms)\n cif.values.dictionary[na= me] =3D cif.values.dictionary.pop(str(0))\n\n # Remove all existing symm= etry tags before overwriting:\n for tag in symmetry_tags:\n cif.v= alues[name].RemoveCifItem(tag)\n\n cif.values[name]['_symmetry_space_gro= up_name_H-M'] =3D symmetry['hm']\n cif.values[name]['_symmetry_space_gr= oup_name_Hall'] =3D symmetry['hall']\n cif.values[name]['_symmetry_Int_T= ables_number'] =3D symmetry['tables']\n cif.values[name]['_symmetry_= equiv_pos_as_xyz'] =3D \\\n [ symop_string_from_symop_matrix_tr(symm= etry['rotations'][i],\n symmetry= ['translations'][i])\n for i in 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 Struc= tureData(ase=3Doriginal_atoms).get_formula(mode=3D'hill',\n = separator=3D' ')\n\n # If the numb= er of reduced atoms multiplies the number of non-reduced\n # atoms, the = new Z value can be calculated.\n if '_cell_formula_units_Z' in node.valu= es[name].keys():\n old_Z =3D node.values[name]['_cell_formula_units_= Z']\n if len(original_atoms) % len(refined_atoms):\n new_= Z =3D old_Z * len(original_atoms) / len(refined_atoms)\n cif.val= ues[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, wr= itten with spaces for separators.\n \"\"\"\n import re\n\n content= s =3D {}\n for part in re.split('\\s+', formula):\n m =3D re.matc= h('(\\D+)([\\.\\d]+)?', part)\n specie =3D m.group(1)\n quant= ity =3D m.group(2)\n if quantity is None:\n quantity =3D = 1\n else:\n if re.match('^\\d+$', quantity):\n = quantity =3D int(quantity)\n else:\n quantit= y =3D float(quantity)\n contents[specie] =3D quantity\n return co= ntents\n\n\nclass CifData(SinglefileData):\n \"\"\"\n Wrapper for Cry= stallographic Interchange File (CIF)\n\n .. note:: the file (physical) i= s held as the authoritative source of\n information, so all conversi= ons are done through the physical file:\n when setting ``ase`` or ``= values``, a physical CIF file is generated\n first, the values are u= pdated from the physical CIF file.\n \"\"\"\n _set_incompatibilities = =3D [(\"ase\", \"file\"), (\"ase\", \"values\"),\n = (\"file\", \"values\")]\n\n @classmethod\n def from_md5(cls, md5= ):\n \"\"\"\n Return a list of all CIF files that match a giv= en MD5 hash.\n\n .. note:: the hash has to be stored in a ``_md5`` a= ttribute,\n otherwise the CIF file will not be found.\n \= "\"\"\n queryset =3D cls.query(dbattributes__key=3D'md5', dbattribut= es__tval=3Dmd5)\n return list(queryset)\n\n @classmethod\n def= get_or_create(cls, filename, use_first=3DFalse, store_cif=3DTrue):\n = \"\"\"\n Pass the same parameter of the init; if a file with the s= ame md5\n is found, that CifData is returned.\n\n :param file= name: an absolute filename on disk\n :param use_first: if False (def= ault), raise an exception if more than \\\n one CIF file is = found.\\\n If it is True, instead, use the first available C= IF file.\n :param bool store_cif: If false, the CifData objects are = not stored in\n the database. default=3DTrue.\n :retu= rn (cif, created): where cif is the CifData object, and create is either\\\= n True if the object was created, or False if the object was ret= rieved\\\n from the DB.\n \"\"\"\n import aiida.co= mmon.utils\n import os\n from aiida.common.exceptions import = ParsingError\n\n if not os.path.abspath(filename):\n rais= e ValueError(\"filename must be an absolute 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 inst= ance =3D cls(file=3Dfilename).store()\n return (instance, Tr= ue)\n else:\n instance =3D cls(file=3Dfilename)\n= return (instance, True)\n else:\n if len(= cifs) > 1:\n if use_first:\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=3DFal= se, **kwargs):\n \"\"\"\n Creates :py:class:`aiida.orm.data.s= tructure.StructureData`.\n\n :param converter: specify the converter= . Default 'ase'.\n :param store: if True, intermediate calculation g= ets stored in the\n AiiDA database for record. Default False.\n = :param primitive_cell: if True, primitive cell is returned,\n = conventional cell if False. Default False.\n :return: :py:class= :`aiida.orm.data.structure.StructureData` node.\n \"\"\"\n fr= om aiida.orm.data.parameter import ParameterData\n import cif # Thi= s same module\n\n param =3D ParameterData(dict=3Dkwargs)\n tr= y:\n conv_f =3D getattr(cif, '_get_aiida_structure_{}_inline'.fo= rmat(converter))\n except AttributeError:\n raise ValueEr= ror(\"No such converter '{}' available\".format(converter))\n ret_di= ct =3D conv_f(cif=3Dself, parameters=3Dparam, store=3Dstore)\n retur= n ret_dict['structure']\n\n @property\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 sel= f._ase =3D self.get_ase()\n return self._ase\n\n def get_ase(self= , **kwargs):\n \"\"\"\n Returns ASE object, representing the = CIF. This function differs\n from the property ``ase`` by the possib= ility to pass the keyworded\n arguments (kwargs) to ase.io.cif.read_= cif().\n\n .. note:: requires ASE module.\n \"\"\"\n i= f not kwargs and self._ase:\n return self.ase\n else:\n = from ase.io.cif import read_cif\n return read_cif(self= ._get_folder_pathsubfolder.open(self.filename),\n = **kwargs)\n\n def set_ase(self, aseatoms):\n import tempfile\n = cif =3D cif_from_ase(aseatoms)\n with tempfile.NamedTemporary= File() as f:\n f.write(pycifrw_from_cif(cif, loops=3Dase_loops).= WriteOut())\n f.flush()\n self.set_file(f.name)\n\n = @ase.setter\n def ase(self, aseatoms):\n self.set_ase(aseatoms)= \n\n @property\n def values(self):\n \"\"\"\n PyCifRW s= tructure, representing the CIF datablocks.\n\n .. note:: requires Py= CifRW module.\n \"\"\"\n if self._values is None:\n = import CifFile\n self._values =3D CifFile.ReadCif(self.get_fil= e_abs_path())\n return self._values\n\n def set_values(self, valu= es):\n import tempfile\n with tempfile.NamedTemporaryFile() a= s f:\n f.write(values.WriteOut())\n f.flush()\n = self.set_file(f.name)\n\n @values.setter\n def values(self, val= ues):\n self.set_values(values)\n\n def __init__(self, **kwargs):= \n \"\"\"\n Initialises an 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 node.\n \"\"\"\n self._= set_attr('md5', self.generate_md5())\n return super(CifData, self).s= tore(*args, **kwargs)\n\n def set_file(self, filename):\n \"\"\"\= n Set the file. If the source is set and the MD5 checksum of new fil= e\n is different from the source, the source has to be deleted.\n = \"\"\"\n super(CifData, self).set_file(filename)\n md5su= m =3D self.generate_md5()\n if isinstance(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_numbers', self.get_spacegroup_number= s())\n\n def get_formulae(self, mode=3D'sum'):\n \"\"\"\n = Get the formula.\n \"\"\"\n formula_tag =3D \"_chemical_formu= la_{}\".format(mode)\n formulae =3D []\n for datablock in sel= f.values.keys():\n formula =3D None\n if formula_tag = in self.values[datablock].keys():\n formula =3D self.values[= datablock][formula_tag]\n formulae.append(formula)\n retu= rn formulae\n\n def get_spacegroup_numbers(self):\n \"\"\"\n = Get the spacegroup international number.\n \"\"\"\n spg_ta= gs =3D [\"_space_group.it_number\", \"_space_group_it_number\",\n = \"_symmetry_int_tables_number\"]\n spacegroup_numbers =3D = []\n for datablock in self.values.keys():\n spacegroup_nu= mber =3D None\n correct_tags =3D [tag for tag in spg_tags\n = if tag in self.values[datablock].keys()]\n = if correct_tags:\n try:\n spacegroup_nu= mber =3D int(self.values[datablock][correct_tags[0]])\n exce= pt ValueError:\n pass\n spacegroup_numbers.ap= pend(spacegroup_number)\n return spacegroup_numbers\n\n def has_p= artial_occupancies(self):\n \"\"\"\n Check if there are float= values in the atom occupancies.\n :return: True if there are partia= l occupancies, False\n otherwise.\n \"\"\"\n # precisi= on\n epsilon =3D 1e-6\n tag =3D \"_atom_site_occupancy\"\n = partial_occupancies =3D False\n for datablock in self.values.ke= ys():\n if tag in self.values[datablock].keys():\n = for site in self.values[datablock][tag]:\n # find the = float number in the string\n bracket =3D site.find('(')\= n if bracket =3D=3D -1:\n # no br= acket found\n if abs(float(site)-1) > epsilon:\n = partial_occupancies =3D True\n e= lse:\n # bracket, cut string\n = if abs(float(site[0:bracket])-1)> epsilon:\n p= artial_occupancies =3D True\n\n return partial_occupancies\n\n de= f has_attached_hydrogens(self):\n \"\"\"\n Check if there are= hydrogens without coordinates, specified\n as attached to the atoms= of the structure.\n :return: True if there are attached hydrogens, = False otherwise.\n \"\"\"\n tag =3D '_atom_site_attached_hydr= ogens'\n for datablock in self.values.keys():\n if tag in= self.values[datablock].keys():\n for value in self.values[d= atablock][tag]:\n if value !=3D '.' and value !=3D '?' a= nd value !=3D '0':\n return True\n return Fal= se\n\n def generate_md5(self):\n \"\"\"\n Generate MD5 has= h of the file's contents on-the-fly.\n \"\"\"\n import aiida.= common.utils\n from aiida.common.exceptions import ValidationError\n= \n abspath =3D self.get_file_abs_path()\n if not abspath:\n = raise ValidationError(\"No valid CIF was passed!\")\n\n re= turn aiida.common.utils.md5_file(abspath)\n\n def _prepare_cif(self):\n = \"\"\"\n Write the given CIF file to a string of format CIF.\= n \"\"\"\n # If values have been changed and node is not stor= ed,\n # the file is updated.\n if self._values and not self.i= s_stored:\n self.values =3D self._values\n with self._get= _folder_pathsubfolder.open(self.filename) as f:\n return f.read(= )\n\n def _prepare_tcod(self, **kwargs):\n \"\"\"\n Write = the given CIF to a string of format TCOD CIF.\n \"\"\"\n from= aiida.tools.dbexporters.tcod import export_cif\n return export_cif(= self,**kwargs)\n\n def _get_object_ase(self):\n \"\"\"\n C= onverts 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 CifData to PyCIFRW.CifFile\n\n :retu= rn: a PyCIFRW.CifFile object\n \"\"\"\n return self.values\n\= n def _validate(self):\n \"\"\"\n Validate the structure.\= n \"\"\"\n from aiida.common.exceptions import ValidationErro= r\n\n super(CifData, self)._validate()\n\n try:\n = attr_md5 =3D self.get_attr('md5')\n except AttributeError:\n = raise ValidationError(\"attribute 'md5' not set.\")\n md5 =3D se= lf.generate_md5()\n if attr_md5 !=3D md5:\n raise Validat= ionError(\"Attribute 'md5' says '{}' but '{}' was \"\n = \"parsed instead.\".format(\n attr_md5, md5))\n= ", "function_name": "_get_aiida_structure_ase_inline"}, "4933": {"kinds": [= {"symbols": ["O"], "weights": [1.0], "mass": 15.9994, "name": "O"}, {"symbo= ls": ["Ca"], "mass": 40.078, "weights": [1.0], "name": "Ca"}, {"symbols": [= "Ta"], "mass": 180.9479, "weights": [1.0], "name": "Ta"}], "pbc3": true, "p= bc2": true, "pbc1": true, "sites": [{"position": [2.42480066231176e-16, 1.9= 8, 1.98], "kind_name": "O"}, {"position": [1.98, 1.98, 0.0], "kind_name": "= O"}, {"position": [1.98, 1.21240033115588e-16, 1.98], "kind_name": "O"}, {"= position": [0.0, 0.0, 0.0], "kind_name": "Ca"}, {"position": [1.98, 1.98, 1= .98], "kind_name": "Ta"}], "cell": [[3.96, 0.0, 0.0], [2.42480066231176e-16= , 3.96, 0.0], [2.42480066231176e-16, 2.42480066231176e-16, 3.96]]}, "4934":= {"CONTROL": {"calculation": "vc-relax", "restart_mode": "from_scratch", "m= ax_seconds": 600, "wf_collect": true}, "ELECTRONS": {"conv_thr": 1e-10}, "S= YSTEM": {"occupations": "smearing", "smearing": "mv", "degauss": 0.01, "ecu= twfc": 45, "ecutrho": 360}}, "4935": {"retrieve_list": ["aiida.out", "./out= /aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt= "], "last_jobinfo": "{\"cpu_time\": 358, \"job_id\": \"25.localhost\", \"wa= llclock_time_seconds\": 535, \"title\": \"aiida-4935\", \"num_machines\": 1= , \"job_state\": \"RUNNING\", \"queue_name\": \"batch\", \"annotation\": \"= Job started on Fri Nov 04 at 15:12\", \"RequestedWallclockTime\": 600, \"su= bmission_time\": {\"date\": \"2016-11-04T16:02:34.000000\", \"timezone\": n= ull}, \"job_owner\": \"aiida\", \"allocated_machines\": [{\"num_cpus\": 1, = \"jobIndex\": 0, \"name\": \"localhost\"}], \"raw_data\": {\"comment\": \"J= ob started on Fri Nov 04 at 15:12\", \"keep_files\": \"n\", \"rerunable\": = \"False\", \"qtime\": \"Fri Nov 4 16:02:34 2016\", \"resource_list.walltim= e\": \"00:10:00\", \"resource_list.select\": \"1:mpiprocs=3D1\", \"join_pat= h\": \"n\", \"mtime\": \"Fri Nov 4 16:12:35 2016\", \"server\": \"localhos= t\", \"priority\": \"0\", \"job_state\": \"R\", \"etime\": \"Fri Nov 4 16:= 02:34 2016\", \"resources_used.cput\": \"00:05:58\", \"fault_tolerant\": \"= False\", \"resource_list.nodect\": \"1\", \"walltime.remaining\": \"28\", \= "job_owner\": \"aiida@localhost\", \"exec_host\": \"localhost/0\", \"variab= le_list\": \"PBS_O_QUEUE=3Dbatch,PBS_O_HOST=3Dlocalhost,PBS_O_HOME=3D/home/= aiida,PBS_O_LANG=3Den_US.UTF-8,PBS_O_LOGNAME=3Daiida,PBS_O_PATH=3D/home/aii= 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", \"session_id\": \"952\", \"job_name\": \"aiida-4935\", \"queue\": \"batc= h\", \"resource_list.nodes\": \"1\", \"output_path\": \"localhost:/home/aii= da/aiida_run/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53/_scheduler-stdout.txt\"= , \"resources_used.mem\": \"110536kb\"}, \"detailedJobinfo\": \"Detailed jo= binfo obtained with command 'tracejob -v '25.localhost''\\nReturn Code: 0\\= n-------------------------------------------------------------\\nstdout:\\n= \\nJob: 25.localhost\\n\\n11/04/2016 15:02:34 S Job Queued at request o= f aiida@localhost, owner =3D aiida@localhost, job name =3D aiida-4935, queu= e =3D batch\\n11/04/2016 15:02:34 S Job Modified at request of Schedule= r@localhost\\n11/04/2016 15:02:34 L Queue job limit reached\\n11/04/201= 6 15:02:34 S enqueuing into batch, state 1 hop 1\\n11/04/2016 15:02:34 = A queue=3Dbatch\\n11/04/2016 15:12:35 S Job Modified at request of = Scheduler@localhost\\n11/04/2016 15:12:35 L Job Run\\n11/04/2016 15:12:= 35 S Job Run at request of Scheduler@localhost\\n11/04/2016 15:12:35 S= Not sending email: job requested no e-mail\\n11/04/2016 15:12:35 A = user=3Daiida group=3Daiida jobname=3Daiida-4935 queue=3Dbatch ctime=3D14782= 71754 qtime=3D1478271754 etime=3D1478271754 start=3D1478272355 owner=3Daiid= a@localhost exec_host=3Dlocalhost/0 Resource_List.neednodes=3D1 Resource_Li= st.nodect=3D1 Resource_List.nodes=3D1 Resource_List.select=3D1:mpiprocs=3D1= Resource_List.walltime=3D00:10:00 \\n11/04/2016 15:22:36 S Not sending= email: job requested no e-mail\\n11/04/2016 15:22:36 S Exit_status=3D2= resources_used.cput=3D00:06:44 resources_used.mem=3D110536kb resources_use= d.vmem=3D252252kb resources_used.walltime=3D00:10:01\\n11/04/2016 15:22:36 = S dequeuing from batch, state COMPLETE\\n11/04/2016 15:22:36 M scan= _for_terminated: job 25.localhost task 1 terminated, sid=3D952\\n11/04/2016= 15:22:36 M job was terminated\\n11/04/2016 15:22:36 M obit sent to= server\\n11/04/2016 15:22:36 A user=3Daiida group=3Daiida jobname=3Dai= ida-4935 queue=3Dbatch ctime=3D1478271754 qtime=3D1478271754 etime=3D147827= 1754 start=3D1478272355 owner=3Daiida@localhost exec_host=3Dlocalhost/0 Res= ource_List.neednodes=3D1 Resource_List.nodect=3D1 Resource_List.nodes=3D1 R= esource_List.select=3D1:mpiprocs=3D1 Resource_List.walltime=3D00:10:00 sess= ion=3D952 end=3D1478272956 Exit_status=3D2 resources_used.cput=3D00:06:44 r= esources_used.mem=3D110536kb resources_used.vmem=3D252252kb resources_used.= walltime=3D00:10:01\\n\\nstderr:\\n/var/spool/torque/server_priv/accounting= /20161104: Successfully located matching job records\\n/var/spool/torque/se= rver_logs/20161104: Successfully located matching job records\\n/var/spool/= torque/mom_logs/20161104: Successfully located matching job records\\n/var/= spool/torque/sched_logs/20161104: Successfully located matching job records= \\n\\n\"}", "job_id": "25.localhost", "scheduler_state": "DONE", "parser": = "quantumespresso.basicpw", "linkname_retrieved": "retrieved", "jobresource_= params": {"num_machines": 1, "num_mpiprocs_per_machine": 1, "default_mpipro= cs_per_machine": 1}, "remote_workdir": "/home/aiida/aiida_run/6d/9a/ffe5-47= bc-48ed-a26e-3e99f4510e53", "state": "FAILED", "max_wallclock_seconds": 600= , "retrieve_singlefile_list": [], "scheduler_lastchecktime": "2016-11-04T15= :22:38.494093"}, "4681": {"is_local": false, "append_text": "", "remote_exe= c_path": "/home/aiida/espresso-5.1/bin/pw.x", "prepend_text": "", "input_pl= ugin": "quantumespresso.pw"}, "4246": {"element": "Ca", "md5": "0533207b58c= ddeaa036efa5b63902087", "filename": "ca_pbesol_v1.uspp.F.UPF"}, "4928": {"m= esh": [4, 4, 4], "offset": [0.0, 0.0, 0.0]}, "4187": {"element": "O", "md5"= : "501638753501ef6325af9037351f7734", "filename": "o_pbesol_v1.2.uspp.F.UPF= "}, "1485": {"element": "Ta", "md5": "5dd23d6859724cbb2c0d9b6294d5f84c", "f= ilename": "ta_pbesol_v1.uspp.F.UPF"}, "4966": {"array|energy_accuracy": [3]= , "array|fermi_energy": [3], "array|forces": [3, 5, 3], "array|stress": [3,= 3, 3], "array|energy": [3], "array|total_force": [3]}, "4965": {"volume": = 62.0991290280859, "xml_warnings": [], "stress": [[-0.0105915638893389, 0.0,= 0.0], [0.0, -0.0105915638893389, 0.0], [0.0, 0.0, -0.0105915638893389]], "= fermi_energy": 13.9600030099591, "number_of_species": 3, "parser_info": "Ai= iDA QE Basic Parser v0.1", "energy": -4270.4487335316, "warnings": ["Maximu= m CPU time exceeded"], "stress_units": "GPascal", "total_force_units": "ev = / angstrom", "forces_units": "ev / angstrom", "energy_accuracy_units": "eV"= , "energy_units": "eV", "total_force": 0.0, "fermi_energy_units": "eV", "nu= mber_of_bands": 25, "number_of_atoms": 5, "energy_accuracy": 1.088455338024= e-11, "parser_warnings": []}, "4964": {"kinds": [{"symbols": ["O"], "weight= s": [1.0], "mass": 15.9994, "name": "O"}, {"symbols": ["Ca"], "mass": 40.07= 8, "weights": [1.0], "name": "Ca"}, {"symbols": ["Ta"], "mass": 180.9479, "= weights": [1.0], "name": "Ta"}], "pbc3": true, "pbc2": true, "pbc1": true, = "sites": [{"position": [0.0, 1.99401479236251, 1.99401479236251], "kind_nam= e": "O"}, {"position": [1.99401479236251, 1.99401479236251, 0.0], "kind_nam= e": "O"}, {"position": [1.99401479236251, 0.0, 1.99401479236251], "kind_nam= e": "O"}, {"position": [0.0, 0.0, 0.0], "kind_name": "Ca"}, {"position": [1= .99401479236251, 1.99401479236251, 1.99401479236251], "kind_name": "Ta"}], = "cell": [[3.98802958472502, 0.0, 0.0], [0.0, 3.98802958472502, 0.0], [0.0, = 0.0, 3.98802958472502]]}, "4963": {}, "4955": {"remote_path": "/home/aiida/= aiida_run/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53"}}} ; quoted-printable 14 aiida/metadata.json 7a05e7807f7340af2989f4b24f2f3bdd 4e45c6506df1b1a69e2a645873f2a28558da7bf0 ? ? 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aiida/nodes/09/bf/f152-25ab-48b5-8249-57191c208c85/ . . ? ? . . 19 aiida/nodes/09/bf/f152-25ab-48b5-8249-57191c208c85/path/ . . ? ? . . 20 aiida/nodes/09/bf/f152-25ab-48b5-8249-57191c208c85/path/energy.npy 5bc875104cf6f22a25fe03ace288354c 00d14baf82c7505c2f38a605b3024e824237cbd2 ? ? ;=93NUMPY=01=00F=00{'descr': ' 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 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3.28798517384E-10 3.45888631537E-10 3.64213276889E-10 3.83865282514E-10 4.04947675316E-10 4.27530725021E-10 4.51754314834E-10 4.77705289556E-10 5.05507481678E-10 5.35295766342E-10 5.67187005454E-10 6.01341719325E-10 6.37893321762E-10 6.77017961645E-10 7.18864135982E-10 7.63631456654E-10 8.11496257067E-10 8.62670297903E-10 9.17365801875E-10 9.75795617723E-10 1.03822132056E-09 1.10488116594E-09 1.17606153259E-09 1.25202112152E-09 1.33309768174E-09 1.41957750435E-09 1.51182869112E-09 1.61019040615E-09 1.71506030956E-09 1.82681695652E-09 1.94590739851E-09 2.07278126776E-09 2.20790658053E-09 2.35179499737E-09 2.50497055622E-09 2.66801348825E-09 2.84148991416E-09 3.02610244488E-09 3.22242434409E-09 3.43122035327E-09 3.65324549680E-09 3.88922027038E-09 4.14007980545E-09 4.40663928850E-09 4.68980412753E-09 4.99065332818E-09 5.31011509012E-09 5.64939102335E-09 6.00958022469E-09 6.39189969266E-09 6.79771605884E-09 7.22829421902E-09 7.68517770652E-09 8.16983381280E-09 8.68389706413E-09 9.22902168718E-09 9.80710469764E-09 1.04199305190E-08 1.10695672322E-08 1.17581004274E-08 1.24877701439E-08 1.32609662737E-08 1.40800965692E-08 1.49478053672E-08 1.58669324074E-08 1.68402964723E-08 1.78710574934E-08 1.89624261062E-08 2.01177965595E-08 2.13408823579E-08 2.26353979096E-08 2.40054612324E-08 2.54552557964E-08 2.69892670643E-08 2.86122734663E-08 3.03291226756E-08 3.21453278937E-08 3.40661062605E-08 3.60975778025E-08 3.82457268731E-08 4.05171401622E-08 4.29186887664E-08 4.54574965151E-08 4.81412730836E-08 5.09780530881E-08 5.39762180881E-08 5.71447880942E-08 6.04930993635E-08 6.40311546177E-08 6.77693021425E-08 7.17186373155E-08 7.58907901973E-08 8.02978706495E-08 8.49530932053E-08 8.98696545677E-08 9.50621815446E-08 1.00545575642E-07 1.06336021053E-07 1.12449943513E-07 1.18905316240E-07 1.25720680683E-07 1.32915461241E-07 1.40510601171E-07 1.48527906859E-07 1.56989951814E-07 1.65921456044E-07 1.75347308552E-07 1.85294917906E-07 1.95792188878E-07 2.06868969250E-07 2.18556776767E-07 2.30888629289E-07 2.43898957354E-07 2.57625291515E-07 2.72105361671E-07 2.87380356092E-07 3.03492864450E-07 3.20488489239E-07 3.38414204142E-07 3.57320279632E-07 3.77259852415E-07 3.98287623427E-07 4.20462798064E-07 4.43846955312E-07 4.68504228633E-07 4.94503864064E-07 5.21916885217E-07 5.50819951375E-07 5.81291756639E-07 6.13417255794E-07 6.47284348462E-07 6.82986026120E-07 7.20620437942E-07 7.60291236576E-07 8.02106118733E-07 8.46180324408E-07 8.92633645371E-07 9.41593339021E-07 9.93192632816E-07 1.04757193159E-06 1.10487935719E-06 1.16527037442E-06 1.22890897827E-06 1.29596816533E-06 1.36662843002E-06 1.44108162895E-06 1.51952919387E-06 1.60218217384E-06 1.68926398033E-06 1.78100889204E-06 1.87766402589E-06 1.97948854673E-06 2.08675743994E-06 2.19975645357E-06 2.31878988778E-06 2.44417566013E-06 2.57624971481E-06 2.71536441625E-06 2.86189119135E-06 3.01622114967E-06 3.17876489215E-06 3.34995497185E-06 3.53024764412E-06 3.72011990445E-06 3.92007670659E-06 4.13064825326E-06 4.35239106698E-06 4.58589271914E-06 4.83176985438E-06 5.09067153912E-06 5.36328043151E-06 5.65031477796E-06 5.95253064808E-06 6.27072146385E-06 6.60572328211E-06 6.95841529930E-06 7.32972128726E-06 7.72061348005E-06 8.13211411249E-06 8.56529741195E-06 9.02129445704E-06 9.50129233692E-06 1.00065426194E-05 1.05383559980E-05 1.10981161948E-05 1.16872730744E-05 1.23073541860E-05 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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34 aiida/nodes/4c/a1/6797-f018-4186-9ce5-fd9e4d6ea515/path/ . . ? ? . . 35 aiida/nodes/5f/ . . ? ? . . 36 aiida/nodes/5f/97/ . . ? ? . . 37 aiida/nodes/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/ . . ? ? . . 38 aiida/nodes/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ . . ? ? . . 39 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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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 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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 40 aiida/nodes/65/ . . ? ? . . 41 aiida/nodes/65/f5/ . . ? ? . . 42 aiida/nodes/65/f5/ba07-793a-4ce4-bdad-f98929552191/ . . ? ? . . 43 aiida/nodes/65/f5/ba07-793a-4ce4-bdad-f98929552191/path/ . . ? ? . . 44 aiida/nodes/65/f5/ba07-793a-4ce4-bdad-f98929552191/path/_scheduler-stderr.txt fd68d975d8df45f4b2bacb95d8276ec0 c0b42fb7c472d0b4ce27c830c40ed9399baf5288 ? ? ;STOP 2 -------------------------------------------------------------------------- mpirun noticed that the job aborted, but has no info as to the process that caused that situation. -------------------------------------------------------------------------- ; . 45 aiida/nodes/65/f5/ba07-793a-4ce4-bdad-f98929552191/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 46 aiida/nodes/65/f5/ba07-793a-4ce4-bdad-f98929552191/path/aiida.out 59eee5a71347b03dacdf05f79be199d9 6106bf11f14760edac01effbaec036f8963626a4 ? ? ; Program PWSCF v.5.1 starts on 4Nov2016 at 16:12:35 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1605 793 241 48489 17071 2945 bravais-lattice index = 0 lattice parameter (alat) = 7.4833 a.u. unit-cell volume = 419.0657 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 41.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 360.0000 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)= 7.483315 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 Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 8 coefficients, rinner = 1.500 1.500 1.500 1.500 1.500 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 Ca 10.00 40.07800 Ca( 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 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Ca tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Ca tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5000000 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: 48489 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 17071 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2176, 25) NL pseudopotentials 2.72 Mb ( 2176, 82) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.37 Mb ( 48489) G-vector shells 0.37 Mb ( 48489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2176, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.093271 starting charge 40.99380, renormalised to 41.00000 negative rho (up, down): 9.328E-02 0.000E+00 Starting wfc are 35 randomized atomic wfcs total cpu time spent up to now is 25.3 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 9.607E-02 0.000E+00 total cpu time spent up to now is 32.1 secs total energy = -313.28190899 Ry Harris-Foulkes estimate = -314.17426957 Ry estimated scf accuracy < 1.16770360 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-03, avg # of iterations = 4.0 negative rho (up, down): 9.691E-02 0.000E+00 total cpu time spent up to now is 39.7 secs total energy = -313.35789458 Ry Harris-Foulkes estimate = -314.42978002 Ry estimated scf accuracy < 2.51963611 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-03, avg # of iterations = 2.9 negative rho (up, down): 9.753E-02 0.000E+00 total cpu time spent up to now is 47.0 secs total energy = -313.86783669 Ry Harris-Foulkes estimate = -313.87496169 Ry estimated scf accuracy < 0.01781213 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-05, avg # of iterations = 3.8 negative rho (up, down): 9.794E-02 0.000E+00 total cpu time spent up to now is 54.2 secs total energy = -313.87075327 Ry Harris-Foulkes estimate = -313.87088950 Ry estimated scf accuracy < 0.00063889 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 3.6 negative rho (up, down): 9.801E-02 0.000E+00 total cpu time spent up to now is 62.3 secs total energy = -313.87089615 Ry Harris-Foulkes estimate = -313.87094127 Ry estimated scf accuracy < 0.00010873 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.6 negative rho (up, down): 9.802E-02 0.000E+00 total cpu time spent up to now is 68.7 secs total energy = -313.87090380 Ry Harris-Foulkes estimate = -313.87091368 Ry estimated scf accuracy < 0.00001737 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-08, avg # of iterations = 2.7 negative rho (up, down): 9.803E-02 0.000E+00 total cpu time spent up to now is 75.0 secs total energy = -313.87090797 Ry Harris-Foulkes estimate = -313.87090793 Ry estimated scf accuracy < 0.00000029 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-10, avg # of iterations = 4.1 negative rho (up, down): 9.803E-02 0.000E+00 total cpu time spent up to now is 83.1 secs total energy = -313.87090806 Ry Harris-Foulkes estimate = -313.87090807 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-11, avg # of iterations = 2.3 negative rho (up, down): 9.803E-02 0.000E+00 total cpu time spent up to now is 89.2 secs total energy = -313.87090807 Ry Harris-Foulkes estimate = -313.87090807 Ry estimated scf accuracy < 8.0E-10 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-12, avg # of iterations = 4.0 negative rho (up, down): 9.803E-02 0.000E+00 total cpu time spent up to now is 97.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -55.6870 -29.0783 -22.4148 -22.4148 -22.4148 -10.1244 -10.1244 -10.1244 -7.7163 -6.8460 -6.8460 7.2181 7.2181 7.2181 8.6014 8.6014 8.6014 9.2930 9.2930 9.2930 12.6699 12.6699 12.6699 14.3647 14.6060 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 1.0000 1.0000 1.0000 0.1025 0.0000 k = 0.0000 0.0000 0.2500 ( 2120 PWs) bands (ev): -55.6869 -29.0762 -22.4761 -22.4121 -22.4121 -10.2357 -10.1208 -10.1208 -7.4044 -6.8302 -6.4537 6.1948 7.1456 7.1456 7.7806 7.9389 7.9389 8.2277 9.1555 9.1555 12.8770 14.1598 14.1598 15.1766 15.2891 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 1.0000 0.9913 0.9913 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2104 PWs) bands (ev): -55.6867 -29.0740 -22.5361 -22.4093 -22.4093 -10.3364 -10.1172 -10.1172 -7.1795 -6.8142 -5.8920 4.7589 7.0808 7.0808 7.1169 7.4247 7.4247 7.9064 9.1013 9.1013 13.1310 15.8105 15.8105 15.8564 15.9411 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 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2125 PWs) bands (ev): -55.6867 -29.0738 -22.4743 -22.4736 -22.4095 -10.2258 -10.1781 -10.1161 -7.1791 -6.5315 -6.3384 5.8813 6.3337 6.5500 7.0492 7.5356 7.9351 8.1416 8.8345 8.9792 14.2434 14.3913 14.6178 15.7944 16.0021 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 0.6086 0.0572 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2142 PWs) bands (ev): -55.6866 -29.0715 -22.5345 -22.4719 -22.4069 -10.2788 -10.1713 -10.1114 -7.0854 -6.4004 -5.8305 4.7548 5.4948 6.3273 6.9540 7.1406 7.6893 8.0897 8.7141 9.1034 14.5243 15.5788 15.8054 16.2856 16.4232 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 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2160 PWs) bands (ev): -55.6864 -29.0689 -22.5329 -22.5329 -22.4045 -10.2240 -10.2240 -10.1055 -7.1083 -5.7696 -5.7696 4.6236 4.8223 4.8903 6.8330 6.8330 7.8787 7.8787 8.5374 9.6656 15.8256 15.8256 15.9199 15.9499 17.1951 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 0.0000 k = 0.2500 0.2500 0.2500 ( 2157 PWs) bands (ev): -55.6866 -29.0715 -22.4718 -22.4715 -22.4715 -10.2087 -10.1661 -10.1661 -6.7617 -6.3484 -6.3484 5.7101 6.2253 6.2253 6.5788 6.5788 6.7018 8.7632 8.7632 9.1396 14.8169 14.8169 15.0237 15.9149 16.3953 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 0.0000 k = 0.2500 0.2500-0.5000 ( 2134 PWs) bands (ev): -55.6864 -29.0691 -22.5319 -22.4695 -22.4684 -10.2423 -10.1658 -10.1539 -6.5969 -6.3585 -5.8161 4.7613 5.4946 5.8291 6.0913 6.4434 6.7232 8.8202 8.9004 9.2444 15.1514 15.5951 15.9332 16.3274 16.5128 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 0.0000 k = 0.2500-0.5000-0.5000 ( 2136 PWs) bands (ev): -55.6863 -29.0667 -22.5295 -22.5295 -22.4659 -10.2075 -10.2075 -10.1484 -6.5224 -5.8025 -5.8025 4.6470 4.8993 5.0433 5.8062 5.8062 6.5159 9.0680 9.0680 9.7053 15.7263 15.8402 15.8402 16.3175 16.9867 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 0.0000 k =-0.5000-0.5000-0.5000 ( 2176 PWs) bands (ev): -55.6861 -29.0645 -22.5265 -22.5265 -22.5265 -10.1907 -10.1907 -10.1907 -5.8359 -5.8359 -5.8359 4.5564 4.9082 4.9082 5.2738 5.2738 5.2738 9.7458 9.7458 9.7458 15.5022 15.5022 15.5022 16.9229 16.9229 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 0.0000 the Fermi energy is 14.2821 ev ! total energy = -313.87090807 Ry Harris-Foulkes estimate = -313.87090807 Ry estimated scf accuracy < 2.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -76.01487568 Ry hartree contribution = 59.49715471 Ry xc contribution = -75.71384495 Ry ewald contribution = -221.63882118 Ry smearing contrib. (-TS) = -0.00052098 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.803E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.803E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 44.22 0.00030058 0.00000000 0.00000000 44.22 0.00 0.00 0.00000000 0.00030058 0.00000000 0.00 44.22 0.00 0.00000000 0.00000000 0.00030058 0.00 0.00 44.22 kinetic stress (kbar) 24794.96 0.00 0.00 0.00 24794.96 0.00 0.00 0.00 24794.96 local stress (kbar) 4125.57 -0.00 -0.00 -0.00 4125.57 -0.00 -0.00 -0.00 4125.57 nonloc. stress (kbar) -3562.19 0.00 0.00 0.00 -3562.19 0.00 0.00 0.00 -3562.19 hartree stress (kbar) 6961.78 0.00 -0.00 0.00 6961.78 0.00 -0.00 0.00 6961.78 exc-cor stress (kbar) 4650.92 0.00 0.00 0.00 4650.92 0.00 0.00 0.00 4650.92 corecor stress (kbar) -10992.80 -0.00 -0.00 -0.00 -10992.80 -0.00 -0.00 -0.00 -10992.80 ewald stress (kbar) -25934.03 -0.00 -0.00 -0.00 -25934.03 -0.00 -0.00 -0.00 -25934.03 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 = -313.8709080685 Ry new trust radius = 0.0307658525 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 428.58408 a.u.^3 ( 63.50961 Ang^3 ) CELL_PARAMETERS (angstrom) 3.989757269 0.000000000 0.000000000 0.000000000 3.989757269 0.000000000 0.000000000 0.000000000 3.989757269 ATOMIC_POSITIONS (angstrom) O 0.000000000 1.994878634 1.994878634 O 1.994878634 1.994878634 0.000000000 O 1.994878634 0.000000000 1.994878634 Ca 0.000000000 0.000000000 0.000000000 Ta 1.994878634 1.994878634 1.994878634 Writing output data file aiida.save Check: negative starting charge= -0.093271 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.093794 negative rho (up, down): 1.006E-01 0.000E+00 extrapolated charge 41.91042, renormalised to 41.00000 total cpu time spent up to now is 185.9 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.6 negative rho (up, down): 9.791E-02 0.000E+00 total cpu time spent up to now is 196.9 secs total energy = -313.78337082 Ry Harris-Foulkes estimate = -312.58753583 Ry estimated scf accuracy < 0.06793883 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 4.6 negative rho (up, down): 9.821E-02 0.000E+00 total cpu time spent up to now is 204.7 secs total energy = -313.86391852 Ry Harris-Foulkes estimate = -313.94506213 Ry estimated scf accuracy < 0.22143229 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 3.2 negative rho (up, down): 9.833E-02 0.000E+00 total cpu time spent up to now is 212.3 secs total energy = -313.87669217 Ry Harris-Foulkes estimate = -313.88301105 Ry estimated scf accuracy < 0.02989187 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-05, avg # of iterations = 2.6 negative rho (up, down): 9.839E-02 0.000E+00 total cpu time spent up to now is 218.2 secs total energy = -313.87434415 Ry Harris-Foulkes estimate = -313.87750782 Ry estimated scf accuracy < 0.01690024 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 2.6 negative rho (up, down): 9.851E-02 0.000E+00 total cpu time spent up to now is 223.4 secs total energy = -313.87113473 Ry Harris-Foulkes estimate = -313.87468951 Ry estimated scf accuracy < 0.00863343 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 3.9 negative rho (up, down): 9.848E-02 0.000E+00 total cpu time spent up to now is 231.2 secs total energy = -313.87264782 Ry Harris-Foulkes estimate = -313.87234490 Ry estimated scf accuracy < 0.00043737 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 3.7 negative rho (up, down): 9.851E-02 0.000E+00 total cpu time spent up to now is 237.8 secs total energy = -313.87240961 Ry Harris-Foulkes estimate = -313.87277445 Ry estimated scf accuracy < 0.00178238 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.6 negative rho (up, down): 9.859E-02 0.000E+00 total cpu time spent up to now is 245.1 secs total energy = -313.87203052 Ry Harris-Foulkes estimate = -313.87244997 Ry estimated scf accuracy < 0.00076298 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 3.7 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 252.5 secs total energy = -313.87221389 Ry Harris-Foulkes estimate = -313.87222875 Ry estimated scf accuracy < 0.00003170 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-08, avg # of iterations = 2.5 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 258.4 secs total energy = -313.87221975 Ry Harris-Foulkes estimate = -313.87221984 Ry estimated scf accuracy < 0.00000094 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 2.5 negative rho (up, down): 9.859E-02 0.000E+00 total cpu time spent up to now is 265.5 secs total energy = -313.87221943 Ry Harris-Foulkes estimate = -313.87221992 Ry estimated scf accuracy < 0.00000087 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 2.8 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 272.5 secs total energy = -313.87221963 Ry Harris-Foulkes estimate = -313.87221964 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-11, avg # of iterations = 3.2 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 279.4 secs total energy = -313.87221964 Ry Harris-Foulkes estimate = -313.87221964 Ry estimated scf accuracy < 1.7E-09 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-12, avg # of iterations = 3.4 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 287.1 secs total energy = -313.87221964 Ry Harris-Foulkes estimate = -313.87221964 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-12, avg # of iterations = 2.3 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 293.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -56.1378 -29.4764 -22.8241 -22.8241 -22.8241 -10.5168 -10.5168 -10.5168 -7.9340 -7.0785 -7.0785 6.9208 6.9208 6.9208 8.3313 8.3313 8.3313 8.9616 8.9616 8.9616 12.3280 12.3280 12.3280 13.9049 14.2667 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 1.0000 1.0000 1.0000 0.3176 0.0000 k = 0.0000 0.0000 0.2481 ( 2120 PWs) bands (ev): -56.1377 -29.4745 -22.8791 -22.8218 -22.8218 -10.6123 -10.5135 -10.5135 -7.6441 -7.0637 -6.7174 5.9095 6.8670 6.8670 7.5064 7.6768 7.6768 7.9721 8.8255 8.8255 12.5257 13.7712 13.7712 14.8048 14.9245 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 1.0000 0.9731 0.9731 0.0000 0.0000 k = 0.0000 0.0000-0.4963 ( 2104 PWs) bands (ev): -56.1375 -29.4726 -22.9329 -22.8193 -22.8193 -10.7001 -10.5102 -10.5102 -7.4340 -7.0488 -6.2017 4.5270 6.8442 6.8442 6.8611 7.1399 7.1399 7.6623 8.7713 8.7713 12.7664 15.3547 15.3547 15.4570 15.5526 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 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2481 0.2481 ( 2125 PWs) bands (ev): -56.1376 -29.4724 -22.8774 -22.8769 -22.8195 -10.6043 -10.5648 -10.5093 -7.4235 -6.7921 -6.6114 5.6345 6.0532 6.2802 6.7864 7.2955 7.6719 7.8704 8.4928 8.6966 13.8504 13.9908 14.2375 15.5497 15.6588 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 0.5999 0.0655 0.0000 0.0000 0.0000 k = 0.0000 0.2481-0.4963 ( 2142 PWs) bands (ev): -56.1374 -29.4703 -22.9314 -22.8753 -22.8172 -10.6523 -10.5589 -10.5051 -7.3268 -6.6728 -6.1458 4.5214 5.2933 6.0396 6.7245 6.8915 7.4306 7.8215 8.3670 8.8177 14.1144 15.1807 15.3537 15.8700 16.0170 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 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4963-0.4963 ( 2160 PWs) bands (ev): -56.1373 -29.4680 -22.9300 -22.9300 -22.8151 -10.6065 -10.6065 -10.4999 -7.3375 -6.0904 -6.0904 4.3748 4.6383 4.6757 6.6102 6.6102 7.6129 7.6129 8.1767 9.3636 15.3723 15.3723 15.5285 15.5447 16.7811 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 0.0000 k = 0.2481 0.2481 0.2481 ( 2157 PWs) bands (ev): -56.1374 -29.4703 -22.8753 -22.8750 -22.8750 -10.5903 -10.5541 -10.5541 -7.0325 -6.6194 -6.6194 5.4730 5.9739 5.9739 6.3276 6.3276 6.4009 8.4831 8.4831 8.8536 14.4275 14.4275 14.5955 15.5093 15.9773 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 0.0000 k = 0.2481 0.2481-0.4963 ( 2134 PWs) bands (ev): -56.1373 -29.4682 -22.9291 -22.8731 -22.8722 -10.6214 -10.5541 -10.5434 -6.8702 -6.6276 -6.1321 4.5262 5.2919 5.6191 5.8400 6.1618 6.4449 8.5414 8.6149 8.9562 14.7302 15.1882 15.5236 15.9224 16.0857 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 0.0000 k = 0.2481-0.4963-0.4963 ( 2136 PWs) bands (ev): -56.1371 -29.4661 -22.9270 -22.9270 -22.8700 -10.5917 -10.5917 -10.5385 -6.7877 -6.1191 -6.1191 4.3943 4.6844 4.8499 5.5949 5.5949 6.2197 8.7813 8.7813 9.4017 15.3347 15.4238 15.4238 15.9144 16.5168 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 0.0000 k =-0.4963-0.4963-0.4963 ( 2176 PWs) bands (ev): -56.1370 -29.4641 -22.9243 -22.9243 -22.9243 -10.5768 -10.5768 -10.5768 -6.1481 -6.1481 -6.1481 4.2859 4.6929 4.6929 5.0706 5.0706 5.0706 9.4406 9.4406 9.4406 15.1197 15.1197 15.1197 16.5140 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8875 ev ! total energy = -313.87221964 Ry Harris-Foulkes estimate = -313.87221964 Ry estimated scf accuracy < 2.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -78.41462384 Ry hartree contribution = 60.15334559 Ry xc contribution = -75.62455286 Ry ewald contribution = -219.98574669 Ry smearing contrib. (-TS) = -0.00064184 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.858E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.858E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -2.68 -0.00001825 0.00000000 0.00000000 -2.68 0.00 0.00 0.00000000 -0.00001825 0.00000000 0.00 -2.68 0.00 0.00000000 0.00000000 -0.00001825 0.00 0.00 -2.68 kinetic stress (kbar) 24187.96 0.00 0.00 0.00 24187.96 0.00 0.00 0.00 24187.96 local stress (kbar) 3755.13 0.00 0.00 0.00 3755.13 0.00 0.00 0.00 3755.13 nonloc. stress (kbar) -3468.48 0.00 0.00 0.00 -3468.48 0.00 0.00 0.00 -3468.48 hartree stress (kbar) 6882.24 -0.00 -0.00 -0.00 6882.24 -0.00 -0.00 -0.00 6882.24 exc-cor stress (kbar) 4555.65 0.00 0.00 0.00 4555.65 -0.00 0.00 -0.00 4555.65 corecor stress (kbar) -10746.25 0.00 0.00 0.00 -10746.25 -0.00 0.00 -0.00 -10746.25 ewald stress (kbar) -25168.94 0.00 -0.00 0.00 -25168.94 -0.00 -0.00 -0.00 -25168.94 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 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -313.8709080685 Ry enthalpy new = -313.8722196379 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0017929403 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 428.02755 a.u.^3 ( 63.42714 Ang^3 ) CELL_PARAMETERS (angstrom) 3.988029585 0.000000000 0.000000000 0.000000000 3.988029585 0.000000000 0.000000000 0.000000000 3.988029585 ATOMIC_POSITIONS (angstrom) O 0.000000000 1.994014792 1.994014792 O 1.994014792 1.994014792 0.000000000 O 1.994014792 0.000000000 1.994014792 Ca 0.000000000 0.000000000 0.000000000 Ta 1.994014792 1.994014792 1.994014792 Writing output data file aiida.save Check: negative starting charge= -0.093794 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.093765 negative rho (up, down): 9.843E-02 0.000E+00 extrapolated charge 40.94670, renormalised to 41.00000 total cpu time spent up to now is 383.9 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 9.859E-02 0.000E+00 total cpu time spent up to now is 391.2 secs total energy = -313.87195749 Ry Harris-Foulkes estimate = -313.94791419 Ry estimated scf accuracy < 0.00019946 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 4.2 negative rho (up, down): 9.858E-02 0.000E+00 total cpu time spent up to now is 400.9 secs total energy = -313.87218205 Ry Harris-Foulkes estimate = -313.87244352 Ry estimated scf accuracy < 0.00075407 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 3.2 negative rho (up, down): 9.857E-02 0.000E+00 total cpu time spent up to now is 407.5 secs total energy = -313.87223405 Ry Harris-Foulkes estimate = -313.87225060 Ry estimated scf accuracy < 0.00007845 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 1.1 negative rho (up, down): 9.857E-02 0.000E+00 total cpu time spent up to now is 413.7 secs total energy = -313.87223198 Ry Harris-Foulkes estimate = -313.87223595 Ry estimated scf accuracy < 0.00003930 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-08, avg # of iterations = 1.4 negative rho (up, down): 9.856E-02 0.000E+00 total cpu time spent up to now is 419.9 secs total energy = -313.87222663 Ry Harris-Foulkes estimate = -313.87223248 Ry estimated scf accuracy < 0.00002615 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 1.3 negative rho (up, down): 9.856E-02 0.000E+00 total cpu time spent up to now is 426.2 secs total energy = -313.87222400 Ry Harris-Foulkes estimate = -313.87222752 Ry estimated scf accuracy < 0.00000985 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 2.4 negative rho (up, down): 9.856E-02 0.000E+00 total cpu time spent up to now is 432.4 secs total energy = -313.87222496 Ry Harris-Foulkes estimate = -313.87222513 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 2.0 negative rho (up, down): 9.856E-02 0.000E+00 total cpu time spent up to now is 438.7 secs total energy = -313.87222497 Ry Harris-Foulkes estimate = -313.87222499 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 1.4 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 445.3 secs total energy = -313.87222491 Ry Harris-Foulkes estimate = -313.87222498 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 2.4 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 452.2 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 8.7E-09 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 3.1 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 458.9 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 3.1E-10 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 2.5 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 465.9 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 3.4E-10 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 1.0 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 471.6 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 3.4E-10 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 1.0 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 477.1 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 3.2E-10 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 2.3 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 484.4 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 8.3E-10 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 1.5 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 491.0 secs total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 5.3E-10 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-13, avg # of iterations = 2.6 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 497.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -56.1117 -29.4536 -22.8004 -22.8004 -22.8004 -10.4943 -10.4943 -10.4943 -7.9215 -7.0652 -7.0652 6.9378 6.9378 6.9378 8.3468 8.3468 8.3468 8.9806 8.9806 8.9806 12.3477 12.3477 12.3477 13.9312 14.2862 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 1.0000 1.0000 1.0000 0.3019 0.0000 k = 0.0000 0.0000 0.2482 ( 2120 PWs) bands (ev): -56.1116 -29.4516 -22.8557 -22.7980 -22.7980 -10.5907 -10.4910 -10.4910 -7.6304 -7.0503 -6.7023 5.9259 6.8830 6.8830 7.5221 7.6919 7.6919 7.9868 8.8444 8.8444 12.5460 13.7936 13.7936 14.8264 14.9454 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 1.0000 0.9743 0.9743 0.0000 0.0000 k = 0.0000 0.0000-0.4965 ( 2104 PWs) bands (ev): -56.1114 -29.4497 -22.9098 -22.7955 -22.7955 -10.6792 -10.4877 -10.4877 -7.4195 -7.0353 -6.1840 4.5404 6.8578 6.8578 6.8757 7.1563 7.1563 7.6763 8.7902 8.7902 12.7875 15.3810 15.3810 15.4799 15.5749 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 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2482 0.2482 ( 2125 PWs) bands (ev): -56.1114 -29.4495 -22.8540 -22.8535 -22.7957 -10.5826 -10.5426 -10.4868 -7.4095 -6.7772 -6.5957 5.6487 6.0693 6.2955 6.8015 7.3093 7.6870 7.8860 8.5123 8.7128 13.8731 14.0139 14.2595 15.5757 15.6823 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 0.6005 0.0650 0.0000 0.0000 0.0000 k = 0.0000 0.2482-0.4965 ( 2142 PWs) bands (ev): -56.1113 -29.4474 -22.9084 -22.8519 -22.7934 -10.6308 -10.5367 -10.4825 -7.3130 -6.6573 -6.1278 4.5349 5.3049 6.0561 6.7377 6.9059 7.4455 7.8369 8.3868 8.8341 14.1381 15.2036 15.3797 15.8939 16.0403 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 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4965-0.4965 ( 2160 PWs) bands (ev): -56.1112 -29.4452 -22.9069 -22.9069 -22.7913 -10.5846 -10.5846 -10.4773 -7.3243 -6.0720 -6.0720 4.3891 4.6489 4.6881 6.6231 6.6231 7.6282 7.6282 8.1973 9.3809 15.3984 15.3984 15.5510 15.5680 16.8059 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 0.0000 k = 0.2482 0.2482 0.2482 ( 2157 PWs) bands (ev): -56.1113 -29.4474 -22.8518 -22.8515 -22.8515 -10.5684 -10.5319 -10.5319 -7.0170 -6.6039 -6.6039 5.4868 5.9885 5.9885 6.3419 6.3419 6.4181 8.4992 8.4992 8.8700 14.4500 14.4500 14.6202 15.5326 16.0013 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 0.0000 k = 0.2482 0.2482-0.4965 ( 2134 PWs) bands (ev): -56.1112 -29.4453 -22.9060 -22.8497 -22.8488 -10.5996 -10.5318 -10.5211 -6.8545 -6.6121 -6.1140 4.5398 5.3036 5.6312 5.8546 6.1779 6.4607 8.5574 8.6313 8.9728 14.7545 15.2116 15.5473 15.9456 16.1102 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 0.0000 k = 0.2482-0.4965-0.4965 ( 2136 PWs) bands (ev): -56.1110 -29.4432 -22.9039 -22.9039 -22.8465 -10.5697 -10.5697 -10.5161 -6.7724 -6.1010 -6.1010 4.4088 4.6968 4.8610 5.6070 5.6070 6.2366 8.7977 8.7977 9.4191 15.3571 15.4478 15.4478 15.9376 16.5437 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 0.0000 k =-0.4965-0.4965-0.4965 ( 2176 PWs) bands (ev): -56.1109 -29.4412 -22.9012 -22.9012 -22.9012 -10.5546 -10.5546 -10.5546 -6.1302 -6.1302 -6.1302 4.3014 4.7053 4.7053 5.0822 5.0822 5.0822 9.4581 9.4581 9.4581 15.1416 15.1416 15.1416 16.5375 16.5375 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 0.0000 the Fermi energy is 13.9103 ev ! total energy = -313.87222493 Ry Harris-Foulkes estimate = -313.87222493 Ry estimated scf accuracy < 8.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -78.27630102 Ry hartree contribution = 60.11543973 Ry xc contribution = -75.62968023 Ry ewald contribution = -220.08104835 Ry smearing contrib. (-TS) = -0.00063506 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.855E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.855E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.11 -0.00000072 0.00000000 0.00000000 -0.11 0.00 0.00 0.00000000 -0.00000072 0.00000000 0.00 -0.11 0.00 0.00000000 0.00000000 -0.00000072 0.00 0.00 -0.11 kinetic stress (kbar) 24222.63 0.00 0.00 0.00 24222.63 0.00 0.00 0.00 24222.63 local stress (kbar) 3776.09 -0.00 0.00 -0.00 3776.09 -0.00 0.00 -0.00 3776.09 nonloc. stress (kbar) -3473.85 0.00 0.00 0.00 -3473.85 0.00 0.00 0.00 -3473.85 hartree stress (kbar) 6886.85 0.00 -0.00 0.00 6886.85 0.00 -0.00 0.00 6886.85 exc-cor stress (kbar) 4561.11 0.00 0.00 0.00 4561.11 -0.00 0.00 -0.00 4561.11 corecor stress (kbar) -10760.36 -0.00 -0.00 -0.00 -10760.36 -0.00 -0.00 -0.00 -10760.36 ewald stress (kbar) -25212.58 0.00 -0.00 0.00 -25212.58 -0.00 -0.00 -0.00 -25212.58 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 3 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -313.8722249274 Ry Begin final coordinates new unit-cell volume = 428.02755 a.u.^3 ( 63.42714 Ang^3 ) CELL_PARAMETERS (angstrom) 3.988029585 0.000000000 0.000000000 0.000000000 3.988029585 0.000000000 0.000000000 0.000000000 3.988029585 ATOMIC_POSITIONS (angstrom) O 0.000000000 1.994014792 1.994014792 O 1.994014792 1.994014792 0.000000000 O 1.994014792 0.000000000 1.994014792 Ca 0.000000000 0.000000000 0.000000000 Ta 1.994014792 1.994014792 1.994014792 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 1617 805 241 49317 17365 2945 bravais-lattice index = 0 lattice parameter (alat) = 7.4833 a.u. unit-cell volume = 428.0275 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 41.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) celldm(1)= 7.483315 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) = ( 1.007078 0.000000 0.000000 ) a(2) = ( 0.000000 1.007078 0.000000 ) a(3) = ( 0.000000 0.000000 1.007078 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.992972 0.000000 0.000000 ) b(2) = ( 0.000000 0.992972 0.000000 ) b(3) = ( 0.000000 0.000000 0.992972 ) PseudoPot. # 1 for Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 8 coefficients, rinner = 1.500 1.500 1.500 1.500 1.500 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 Ca 10.00 40.07800 Ca( 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 O tau( 1) = ( 0.0000000 0.5035391 0.5035391 ) 2 O tau( 2) = ( 0.5035391 0.5035391 0.0000000 ) 3 O tau( 3) = ( 0.5035391 0.0000000 0.5035391 ) 4 Ca tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5035391 0.5035391 0.5035391 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Ca tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5000000 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 0.2482429), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.4964858), wk = 0.0937500 k( 4) = ( 0.0000000 0.2482429 0.2482429), wk = 0.3750000 k( 5) = ( 0.0000000 0.2482429 -0.4964858), wk = 0.3750000 k( 6) = ( 0.0000000 -0.4964858 -0.4964858), wk = 0.0937500 k( 7) = ( 0.2482429 0.2482429 0.2482429), wk = 0.2500000 k( 8) = ( 0.2482429 0.2482429 -0.4964858), wk = 0.3750000 k( 9) = ( 0.2482429 -0.4964858 -0.4964858), wk = 0.1875000 k( 10) = ( -0.4964858 -0.4964858 -0.4964858), 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: 49317 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 17365 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 2201, 25) NL pseudopotentials 2.75 Mb ( 2201, 82) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.38 Mb ( 49317) G-vector shells 0.00 Mb ( 433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.36 Mb ( 2201, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.093765 starting charge 40.99380, renormalised to 41.00000 negative rho (up, down): 9.378E-02 0.000E+00 Starting wfc are 35 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 570.1 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.7 negative rho (up, down): 9.639E-02 0.000E+00 total cpu time spent up to now is 585.1 secs total energy = -313.30815550 Ry Harris-Foulkes estimate = -314.18129757 Ry estimated scf accuracy < 1.14217563 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 3.7 negative rho (up, down): 9.732E-02 0.000E+00 total cpu time spent up to now is 593.3 secs total energy = -313.36073165 Ry Harris-Foulkes estimate = -314.41851360 Ry estimated scf accuracy < 2.49197946 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 2.9 negative rho (up, down): 9.802E-02 0.000E+00 total cpu time spent up to now is 601.1 secs total energy = -313.86895630 Ry Harris-Foulkes estimate = -313.87722807 Ry estimated scf accuracy < 0.02069884 Ry Maximum CPU time exceeded max_seconds = 600.00 elapsed seconds = 600.84 Writing output data file aiida.save init_run : 22.27s CPU 33.87s WALL ( 2 calls) electrons : 213.94s CPU 324.01s WALL ( 4 calls) update_pot : 30.41s CPU 43.95s WALL ( 2 calls) forces : 35.60s CPU 53.31s WALL ( 3 calls) stress : 95.89s CPU 141.99s WALL ( 3 calls) Called by init_run: wfcinit : 2.75s CPU 4.13s WALL ( 2 calls) potinit : 3.84s CPU 5.80s WALL ( 2 calls) Called by electrons: c_bands : 122.02s CPU 183.71s WALL ( 45 calls) sum_band : 50.72s CPU 76.20s WALL ( 45 calls) v_of_rho : 5.11s CPU 7.92s WALL ( 49 calls) v_h : 0.22s CPU 0.35s WALL ( 49 calls) v_xc : 5.54s CPU 8.36s WALL ( 55 calls) newd : 38.71s CPU 60.38s WALL ( 49 calls) mix_rho : 0.58s CPU 0.95s WALL ( 45 calls) Called by c_bands: init_us_2 : 3.94s CPU 5.78s WALL ( 980 calls) cegterg : 113.59s CPU 171.15s WALL ( 450 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.11s WALL ( 450 calls) addusdens : 34.67s CPU 51.84s WALL ( 45 calls) Called by *egterg: h_psi : 67.05s CPU 101.95s WALL ( 1829 calls) s_psi : 14.53s CPU 21.49s WALL ( 1829 calls) g_psi : 0.62s CPU 0.96s WALL ( 1359 calls) cdiaghg : 4.14s CPU 6.21s WALL ( 1789 calls) cegterg:over : 12.35s CPU 18.29s WALL ( 1359 calls) cegterg:upda : 7.30s CPU 10.85s WALL ( 1359 calls) cegterg:last : 4.69s CPU 6.92s WALL ( 470 calls) Called by h_psi: h_psi:vloc : 37.59s CPU 57.97s WALL ( 1829 calls) h_psi:vnl : 29.23s CPU 43.60s WALL ( 1829 calls) add_vuspsi : 14.56s CPU 21.72s WALL ( 1829 calls) General routines calbec : 20.99s CPU 31.32s WALL ( 2339 calls) fft : 2.70s CPU 4.14s WALL ( 847 calls) ffts : 0.08s CPU 0.13s WALL ( 94 calls) fftw : 36.63s CPU 54.77s WALL ( 71294 calls) interpolate : 0.43s CPU 0.68s WALL ( 94 calls) davcio : 0.00s CPU 0.01s WALL ( 16 calls) PWSCF : 6m40.30s CPU 10m 1.17s WALL This run was terminated on: 16:22:36 4Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ; . 47 aiida/nodes/65/f5/ba07-793a-4ce4-bdad-f98929552191/path/data-file.xml 189ac55905acdecb7ac22969ae4709c6 6363dfe5d9d12884b16c6ee5058709351002adbc ? ? ;
F T F F None free 7.483315486227147E+000 7.483315486227147E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.536283724975949E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.536283724975949E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.536283724975949E+000 9.929715705138251E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.929715705138251E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.929715705138251E-001 5 3 Ca 4.007800000000000E+001 ca_pbesol_v1.uspp.F.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 3 2 1 4 5 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 2 1 4 5 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 2 1 4 5 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 2 1 4 5 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 3 2 4 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 3 2 4 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 3 2 4 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 3 2 4 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 3 1 4 5 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 3 1 4 5 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 3 1 4 5 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 3 1 4 5 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 4 5 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 4 5 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 4 5 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 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 -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 3 2 1 4 5 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 2 1 4 5 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 2 1 4 5 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 2 1 4 5 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 3 2 4 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 3 2 4 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 3 2 4 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 3 2 4 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 3 1 4 5 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 3 1 4 5 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 3 1 4 5 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 3 1 4 5 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 4 5 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 4 5 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 4 5 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 4 5 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 2.250000000000000E+001 1.800000000000000E+002 2201 F 49317 17365 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 35 25 4.100000000000000E+001 5.130207008880061E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3.125000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.482428926284563E-001 1.875000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 -4.964857852569126E-001 9.375000000000000E-002 0.000000000000000E+000 2.482428926284563E-001 2.482428926284563E-001 3.750000000000000E-001 0.000000000000000E+000 2.482428926284563E-001 -4.964857852569126E-001 3.750000000000000E-001 0.000000000000000E+000 -4.964857852569126E-001 -4.964857852569126E-001 9.375000000000000E-002 2.482428926284563E-001 2.482428926284563E-001 2.482428926284563E-001 2.500000000000000E-001 2.482428926284563E-001 2.482428926284563E-001 -4.964857852569126E-001 3.750000000000000E-001 2.482428926284563E-001 -4.964857852569126E-001 -4.964857852569126E-001 1.875000000000000E-001 -4.964857852569126E-001 -4.964857852569126E-001 -4.964857852569126E-001 3.125000000000000E-002 2201 2109 2172 2168 2201 2174 2192 2199 2178 2188 2176 ; . 48 aiida/nodes/6d/ . . ? ? . . 49 aiida/nodes/6d/9a/ . . ? ? . . 50 aiida/nodes/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53/ . . ? ? . . 51 aiida/nodes/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53/path/ . . ? ? . . 52 aiida/nodes/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53/raw_input/ . . ? ? . . 53 aiida/nodes/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53/raw_input/.aiida/ . . ? ? . . 54 aiida/nodes/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53/raw_input/.aiida/calcinfo.json 1a20099bb13cb1bf00f0c8b86ceea65d ed9ed387b107a6ef197252c28045a732e0e6428b ? ? '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "uuid": "6d9affe5-47bc-48ed-a26e-3e99f4510e53", "remote_symlink_list": [], "local_copy_list": [["/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"], ["/home/aiida/.aiida/repository/repository/node/a8/fc/0efa-9e16-4a34-b4f0-f750dca5cbb5/path/ca_pbesol_v1.uspp.F.UPF", "./pseudo/ca_pbesol_v1.uspp.F.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"]], "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": []}' . 55 aiida/nodes/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53/raw_input/.aiida/job_tmpl.json 15fdf0c1120b6e316435b3375de6cc77 1cca0cd6c47671e52467fe7a53463308dc26694b ? ? '{"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-4935"}' . 56 aiida/nodes/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53/raw_input/_aiidasubmit.sh 74f5161980c49fe120774db24706f7d3 b21bfabefecff9d8ffc7da03a34a91492ef6c51a ? ? ;#!/bin/bash #PBS -r n #PBS -m n #PBS -N aiida-4935 #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' ; . 57 aiida/nodes/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53/raw_input/aiida.in 30fe29ff0a09141659c8d7de865b3e30 b4f9340174e28df3c36608552f6f16cc67665771 ? ? ;&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 = 360 ecutwfc = 45 ibrav = 0 nat = 5 ntyp = 3 occupations = 'smearing' smearing = 'mv' / &ELECTRONS conv_thr = 1.0000000000d-10 / &IONS / &CELL / ATOMIC_SPECIES Ca 40.078 ca_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Ta 180.9479 ta_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom O 0.0000000000 1.9800000000 1.9800000000 O 1.9800000000 1.9800000000 0.0000000000 O 1.9800000000 0.0000000000 1.9800000000 Ca 0.0000000000 0.0000000000 0.0000000000 Ta 1.9800000000 1.9800000000 1.9800000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 3.9600000000 0.0000000000 0.0000000000 0.0000000000 3.9600000000 0.0000000000 0.0000000000 0.0000000000 3.9600000000 ; . 58 aiida/nodes/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53/raw_input/out/ . . ? ? . . 59 aiida/nodes/6d/9a/ffe5-47bc-48ed-a26e-3e99f4510e53/raw_input/pseudo/ . . ? ? . . 60 aiida/nodes/72/ . . ? ? . . 61 aiida/nodes/72/84/ . . ? ? . . 62 aiida/nodes/72/84/8713-0cb8-4e92-8962-be9bf44e16a0/ . . ? ? . . 63 aiida/nodes/72/84/8713-0cb8-4e92-8962-be9bf44e16a0/path/ . . ? ? . . 64 aiida/nodes/88/ . . ? ? . . 65 aiida/nodes/88/4e/ . . ? ? . . 66 aiida/nodes/88/4e/2bfb-07ae-4442-a5cd-0266fdbaf111/ . . ? ? . . 67 aiida/nodes/88/4e/2bfb-07ae-4442-a5cd-0266fdbaf111/path/ . . ? ? . . 68 aiida/nodes/89/ . . ? ? . . 69 aiida/nodes/89/4b/ . . ? ? . . 70 aiida/nodes/89/4b/393f-3ebe-4166-b85a-021af8845691/ . . ? ? . . 71 aiida/nodes/89/4b/393f-3ebe-4166-b85a-021af8845691/path/ . . ? ? . . 72 aiida/nodes/89/4b/393f-3ebe-4166-b85a-021af8845691/path/tmpZY3s7w 3222b3c077997731976edd826d4f429e eba39ea0035db1fbbd509f63612363a6e8fdbed0 ? ? ;Iy0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLQojJERhdGU6IDIwMTYtMDItMTQgMTY6MjY6MzYgKzAyMDAg KFN1biwgMTQgRmViIDIwMTYpICQKIyRSZXZpc2lvbjogMTc2NDM1ICQKIyRVUkw6IGZpbGU6Ly8v aG9tZS9jb2Rlci9zdm4tcmVwb3NpdG9yaWVzL2NvZC9jaWYvMS8wMC8xMS8xMDAxMTg2LmNpZiAk CiMtLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0KIwojIFRoaXMgZmlsZSBpcyBhdmFpbGFibGUgaW4gdGhl IENyeXN0YWxsb2dyYXBoeSBPcGVuIERhdGFiYXNlIChDT0QpLAojIGh0dHA6Ly93d3cuY3J5c3Rh bGxvZ3JhcGh5Lm5ldC8KIwojIEFsbCBkYXRhIG9uIHRoaXMgc2l0ZSBoYXZlIGJlZW4gcGxhY2Vk IGluIHRoZSBwdWJsaWMgZG9tYWluIGJ5IHRoZQojIGNvbnRyaWJ1dG9ycy4KIwpkYXRhXzEwMDEx ODYKbG9vcF8KX3B1YmxfYXV0aG9yX25hbWUKJ0dhc3BlcmluLCBNJwpfcHVibF9zZWN0aW9uX3Rp dGxlCjsKQ29udHJpYnV0aW9uIGEgbCdldHVkZSBkZSBxdWVscXVlcyBveHlkZXMgZG91YmxlcyBx 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aiida/nodes/a1/fb/5dc3-71dd-4469-a6d3-cde960f35ac9/path/ . . ? ? . . 81 aiida/nodes/a8/ . . ? ? . . 82 aiida/nodes/a8/fc/ . . ? ? . . 83 aiida/nodes/a8/fc/0efa-9e16-4a34-b4f0-f750dca5cbb5/ . . ? ? . . 84 aiida/nodes/a8/fc/0efa-9e16-4a34-b4f0-f750dca5cbb5/path/ . . ? ? . . 85 aiida/nodes/a8/fc/0efa-9e16-4a34-b4f0-f750dca5cbb5/path/ca_pbesol_v1.uspp.F.UPF 0533207b58cddeaa036efa5b63902087 85e5e7e2c1953e0cfd1112f08428549dc7468e4e ? ? ; 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 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.70000000000 -3.45127325800 3P 3 1 6.00 0.00000000000 1.80000000000 -2.05426869200 4S 4 0 2.00 0.00000000000 1.70000000000 -0.27670567800 3D 3 2 0.00 0.00000000000 2.00000000000 -0.14379607100 0 Version Number Ca Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 10.00000000000 Z valence -74.68976862910 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 845 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 0.00 0.00000000000E+00 2.11854045400E-06 4.27329440039E-06 6.46488085830E-06 8.69392942809E-06 1.09610804723E-05 1.32669852995E-05 1.56123063516E-05 1.79977173940E-05 2.04239037090E-05 2.28915622930E-05 2.54014020566E-05 2.79541440282E-05 3.05505215612E-05 3.31912805446E-05 3.58771796173E-05 3.86089903862E-05 4.13874976476E-05 4.42134996129E-05 4.70878081378E-05 5.00112489556E-05 5.29846619141E-05 5.60089012174E-05 5.90848356709E-05 6.22133489311E-05 6.53953397593E-05 6.86317222798E-05 7.19234262428E-05 7.52713972912E-05 7.86765972321E-05 8.21400043136E-05 8.56626135056E-05 8.92454367856E-05 9.28895034293E-05 9.65958603066E-05 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 1.19365245510E-01 1 2 -4.12699712748E-01 2 2 -6.38862024218E-01 3 3 3.49242395463E+00 3 4 5.21185507020E+00 4 4 7.67199790858E+00 5 5 4.16123847924E+01 5 6 4.11915999301E+00 6 6 3.95307305782E-01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) -2.74888214663E-01 Q_int 0.00000000000E+00 -1.63607845890E-11 -6.65665779495E-11 -1.52353226188E-10 -2.75526150728E-10 -4.37962913446E-10 -6.41615873100E-10 -8.88514936233E-10 -1.18077040587E-09 -1.52057593143E-09 -1.91021156336E-09 -2.35204691626E-09 -2.84854444410E-09 -3.40226283167E-09 -4.01586050617E-09 -4.69209927317E-09 -5.43384808136E-09 -6.24408692047E-09 -7.12591085710E-09 -8.08253421326E-09 -9.11729489252E-09 -1.02336588591E-08 -1.14352247749E-08 -1.27257288007E-08 -1.41090495660E-08 -1.55892133147E-08 -1.71703992323E-08 -1.88569449600E-08 -2.06533523044E-08 -2.25642931466E-08 -2.45946155611E-08 -2.67493501482E-08 -2.90337165909E-08 -3.14531304409E-08 -3.40132101441E-08 -3.67197843127E-08 -3.95788992522E-08 -4.25968267541E-08 -4.57800721604E-08 -4.91353827129E-08 -5.26697561937E-08 -5.63904498707E-08 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