#------------------------------------------------------------------------------ #$Date: 2016-11-21 13:05:34 +0200 (Mon, 21 Nov 2016) $ #$Revision: 1666 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000006.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_10000006 loop_ _publ_author_name 'Andrius Merkys' _publ_section_title ; Relaxation of COD entry 1010425 using Quantum ESPRESSO and SSSP ; _journal_name_full 'Personal communication to TCOD' _journal_year 2016 _chemical_formula_sum 'Hf O3 Sr' _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 4.09050216019 _cell_length_b 4.09050216019 _cell_length_c 4.09050216019 _cod_data_source_file deposit.cif _cod_data_source_block 10000006 _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 10000006 _tcod_software_executable_path /home/aiida/espresso-5.1/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -3732.44645244 _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 11.6772942599 _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 Sr1 0.0 0.0 0.0 Sr Hf1 0.5 0.5 0.5 Hf O1 0.5 0.5 0.0 O loop_ _audit_conform_dict_location _audit_conform_dict_name _audit_conform_dict_version http://www.crystallography.net/tcod/cif/dictionaries/cif_tcod.dic cif_tcod.dic 0.008 http://www.crystallography.net/tcod/cif/dictionaries/cif_dft.dic cif_dft.dic 0.008 loop_ _tcod_computation_step _tcod_computation_command _tcod_computation_reference_uuid _tcod_computation_environment _tcod_computation_stdout _tcod_computation_stderr 0 'cd 0; ./_aiidasubmit.sh' 0716302b-83bb-4632-a2d9-a22855c6daac ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 3c1b8f05-99db-4cdf-8f97-63f94277487c ; ; ; ; ;=>> PBS: job killed: walltime 629 exceeded limit 600 mpirun: killing job... ; 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 5661d266e8477c140b5a8b892ebc783c 45a049021ca4117ca82c67d4bc5e648cd24e7b2e ? 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('268b9524-8a22-4399-bac0-2d0a2a564bb8'), parameters=load_node('7d315fa6-aa44-462c-8e9e-066570797d15') )[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 c20234bbb809628f0edea5c92f6f618f 723bdef988ad5cd94b84a1d78732cd22724990df ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "uuid": "3c1b8f05-99db-4cdf-8f97-63f94277487c", "remote_symlink_list": [], "local_copy_list": [["/home/aiida/.aiida/repository/repository/node/1b/bb/b79d-a2b9-4bef-a939-a996bb41bd78/path/Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF", "./pseudo/Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF"], ["/home/aiida/.aiida/repository/repository/node/83/c8/2042-d581-491f-b242-5d2ec0ea4aa6/path/Hf.pbesol-spn-rrkjus_psl.0.2.UPF", "./pseudo/Hf.pbesol-spn-rrkjus_psl.0.2.UPF"], ["/home/aiida/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "cmdline_params": ["-in", "aiida.in"], "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "remote_copy_list": []}' . 6 1/.aiida/job_tmpl.json 286386a727c19734271bd70fbe7cc3f9 63053dfc55a0972b3f7b9ceaf506894080960467 ? 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-4947"}' . 7 1/_aiidasubmit.sh 19ee26b6e5f1078c9721e69bc2c51043 b3e35793d60e9a2bffd0ce96c11997cc3dbd34fa ? script ;#!/bin/bash #PBS -r n #PBS -m n #PBS -N aiida-4947 #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 78fd6d3b79039419ff5490c5fe05691e 3097666935ea649e4b3ed54f16b6af8246df6911 ? 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 Hf 178.49 Hf.pbesol-spn-rrkjus_psl.0.2.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Hf 2.0345000000 2.0345000000 2.0345000000 O 2.0345000000 2.0345000000 0.0000000000 O 2.0345000000 0.0000000000 2.0345000000 O 0.0000000000 2.0345000000 2.0345000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 4.0690000000 0.0000000000 0.0000000000 0.0000000000 4.0690000000 0.0000000000 0.0000000000 0.0000000000 4.0690000000 ; . 9 1/out/ . . ? input . . 10 1/pseudo/ . . ? input . . 11 1/aiida.out ef81f0987339440fa178b5b02e9c44f3 4feb8277347426d86653c9fd9399f26e266c2bcb ? output ; Program PWSCF v.5.1 starts on 4Nov2016 at 16:32:46 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 1693 853 261 52515 18613 3119 bravais-lattice index = 0 lattice parameter (alat) = 7.6893 a.u. unit-cell volume = 454.6317 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 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 = PBESOL ( 1 4 10 8 0) nstep = 50 celldm(1)= 7.689296 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 Hf read from file: ./pseudo/Hf.pbesol-spn-rrkjus_psl.0.2.UPF MD5 check sum: a0fcf6761f844ff014da038539f495e6 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 10551 Using radial grid of 1271 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75715fe6d3c8d996864f4ed512eac87f Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 1221 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 52515 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 18613 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 2360, 24) NL pseudopotentials 2.70 Mb ( 2360, 75) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.40 Mb ( 52515) G-vector shells 0.40 Mb ( 52515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.46 Mb ( 2360, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 75, 24) Arrays for rho mixing 13.50 Mb ( 110592, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 39.99116, renormalised to 40.00000 Starting wfc are 33 randomized atomic wfcs total cpu time spent up to now is 33.9 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 41.2 secs total energy = -273.63197671 Ry Harris-Foulkes estimate = -274.69250130 Ry estimated scf accuracy < 1.38800915 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 4.2 total cpu time spent up to now is 49.0 secs total energy = -273.76599835 Ry Harris-Foulkes estimate = -274.95837637 Ry estimated scf accuracy < 2.77899873 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 3.1 total cpu time spent up to now is 56.8 secs total energy = -274.32398230 Ry Harris-Foulkes estimate = -274.33031519 Ry estimated scf accuracy < 0.01648022 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 4.2 total cpu time spent up to now is 64.9 secs total energy = -274.32869533 Ry Harris-Foulkes estimate = -274.32888389 Ry estimated scf accuracy < 0.00053133 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 5.4 total cpu time spent up to now is 72.4 secs total energy = -274.32879025 Ry Harris-Foulkes estimate = -274.32884103 Ry estimated scf accuracy < 0.00010276 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 79.6 secs total energy = -274.32880509 Ry Harris-Foulkes estimate = -274.32880535 Ry estimated scf accuracy < 0.00000114 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 3.1 total cpu time spent up to now is 88.2 secs total energy = -274.32880569 Ry Harris-Foulkes estimate = -274.32880592 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-10, avg # of iterations = 2.8 total cpu time spent up to now is 96.6 secs total energy = -274.32880579 Ry Harris-Foulkes estimate = -274.32880583 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.5 total cpu time spent up to now is 103.2 secs total energy = -274.32880580 Ry Harris-Foulkes estimate = -274.32880580 Ry estimated scf accuracy < 3.4E-10 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-13, avg # of iterations = 3.3 total cpu time spent up to now is 111.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev): -49.8182 -23.4224 -18.6968 -18.6968 -18.6968 -7.3137 -6.5969 -6.5969 -5.4116 -5.4116 -5.4116 7.6198 7.6198 7.6198 8.5632 8.5632 8.5632 9.3700 9.3700 9.3700 13.4012 13.4012 13.4012 14.4178 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 1.0058 1.0058 1.0058 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 2308 PWs) bands (ev): -49.8179 -23.4173 -18.7864 -18.6935 -18.6935 -7.3844 -6.5824 -6.2289 -5.4005 -5.4005 -5.1413 6.7227 7.5139 7.5139 7.9612 8.0372 8.0372 8.1790 9.2430 9.2430 13.6649 14.7673 14.7673 15.3567 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 1.0001 1.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2360 PWs) bands (ev): -49.8177 -23.4123 -18.8730 -18.6903 -18.6903 -7.5390 -6.5678 -5.6442 -5.3894 -5.3894 -4.9292 5.4255 7.3185 7.4655 7.4655 7.5494 7.5494 7.8525 9.1786 9.1786 14.0103 16.2492 16.4324 16.4325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2318 PWs) bands (ev): -49.8176 -23.4114 -18.7862 -18.7836 -18.6903 -7.2040 -6.3846 -6.3151 -5.3859 -5.1958 -5.0998 6.3158 6.8828 6.8951 7.3670 7.6724 7.9943 8.3197 8.9521 9.0179 14.9622 14.9663 15.1248 16.2895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2324 PWs) bands (ev): -49.8173 -23.4054 -18.8729 -18.7833 -18.6871 -7.1945 -6.3557 -6.0404 -5.3711 -5.0261 -4.9693 5.4015 5.8922 6.8005 7.2480 7.3034 7.8811 8.2202 8.9092 9.0678 15.2137 16.2290 16.3527 17.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2296 PWs) bands (ev): -49.8170 -23.3986 -18.8729 -18.8729 -18.6838 -6.8282 -6.2561 -6.2561 -5.3527 -4.8415 -4.8415 5.2105 5.2602 5.5986 7.0449 7.0449 8.1450 8.1450 8.7667 9.5631 16.3463 16.3463 16.5396 16.7678 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 1.0754 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 2313 PWs) bands (ev): -49.8173 -23.4054 -18.7824 -18.7824 -18.7818 -6.8751 -6.2731 -6.2731 -5.3231 -5.3231 -5.0346 6.0916 6.7542 6.7542 7.0012 7.0012 7.0342 8.7686 8.7686 9.0701 15.3341 15.3341 15.7355 16.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2332 PWs) bands (ev): -49.8170 -23.3994 -18.8709 -18.7805 -18.7786 -6.7807 -6.1185 -6.0319 -5.4938 -5.1091 -5.0105 5.3958 5.9304 6.3830 6.5662 6.9562 7.1289 8.7667 8.9109 9.1719 15.7229 16.1452 16.6863 17.0959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2324 PWs) bands (ev): -49.8167 -23.3933 -18.8687 -18.8687 -18.7759 -6.2624 -6.0763 -6.0763 -5.4773 -5.0804 -5.0804 5.2276 5.6075 5.6325 6.3823 6.3823 6.9964 9.0327 9.0327 9.6009 16.2361 16.3445 16.3445 17.3651 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 1.0165 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2320 PWs) bands (ev): -49.8164 -23.3879 -18.8645 -18.8645 -18.8645 -5.6183 -5.6183 -5.6183 -5.5969 -5.5969 -5.5969 5.0945 5.6165 5.6165 6.0159 6.0159 6.0159 9.6395 9.6395 9.6395 15.9251 15.9251 15.9251 18.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8856 0.8856 0.8856 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7326 ev ! total energy = -274.32880580 Ry Harris-Foulkes estimate = -274.32880580 Ry estimated scf accuracy < 6.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -59.61968813 Ry hartree contribution = 51.61552619 Ry xc contribution = -62.38322243 Ry ewald contribution = -203.94176242 Ry smearing contrib. (-TS) = 0.00034099 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 28.60 0.00019441 0.00000000 0.00000000 28.60 0.00 0.00 0.00000000 0.00019441 0.00000000 0.00 28.60 0.00 0.00000000 0.00000000 0.00019441 0.00 0.00 28.60 kinetic stress (kbar) 23681.18 0.00 0.00 0.00 23681.18 0.00 0.00 0.00 23681.18 local stress (kbar) 682.42 0.00 -0.00 0.00 682.42 0.00 -0.00 0.00 682.42 nonloc. stress (kbar) -2670.26 0.00 0.00 0.00 -2670.26 0.00 0.00 0.00 -2670.26 hartree stress (kbar) 5567.07 -0.00 -0.00 -0.00 5567.07 -0.00 -0.00 -0.00 5567.07 exc-cor stress (kbar) 1354.49 0.00 0.00 0.00 1354.49 0.00 0.00 0.00 1354.49 corecor stress (kbar) -6589.83 0.00 0.00 0.00 -6589.83 -0.00 0.00 -0.00 -6589.83 ewald stress (kbar) -21996.46 -0.00 -0.00 -0.00 -21996.46 -0.00 -0.00 -0.00 -21996.46 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 = -274.3288058036 Ry new trust radius = 0.0207264036 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 461.29289 a.u.^3 ( 68.35655 Ang^3 ) CELL_PARAMETERS (angstrom) 4.088776608 0.000000000 0.000000000 0.000000000 4.088776608 0.000000000 0.000000000 0.000000000 4.088776608 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.044388304 2.044388304 2.044388304 O 2.044388304 2.044388304 0.000000000 O 2.044388304 0.000000000 2.044388304 O 0.000000000 2.044388304 2.044388304 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 40.57749, renormalised to 40.00000 total cpu time spent up to now is 224.6 secs per-process dynamical memory: 43.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.7 total cpu time spent up to now is 236.5 secs total energy = -274.30048693 Ry Harris-Foulkes estimate = -273.66625254 Ry estimated scf accuracy < 0.02159176 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 4.8 total cpu time spent up to now is 246.0 secs total energy = -274.32341375 Ry Harris-Foulkes estimate = -274.35746786 Ry estimated scf accuracy < 0.10527054 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 3.2 total cpu time spent up to now is 252.7 secs total energy = -274.33073004 Ry Harris-Foulkes estimate = -274.33290297 Ry estimated scf accuracy < 0.01063214 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 2.4 total cpu time spent up to now is 259.0 secs total energy = -274.33011441 Ry Harris-Foulkes estimate = -274.33073758 Ry estimated scf accuracy < 0.00489138 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.3 total cpu time spent up to now is 266.3 secs total energy = -274.32988638 Ry Harris-Foulkes estimate = -274.33021886 Ry estimated scf accuracy < 0.00279502 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-06, avg # of iterations = 1.2 total cpu time spent up to now is 273.0 secs total energy = -274.32932234 Ry Harris-Foulkes estimate = -274.32992857 Ry estimated scf accuracy < 0.00170991 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 3.2 total cpu time spent up to now is 280.5 secs total energy = -274.32976844 Ry Harris-Foulkes estimate = -274.32980080 Ry estimated scf accuracy < 0.00009861 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-07, avg # of iterations = 2.8 total cpu time spent up to now is 288.0 secs total energy = -274.32978203 Ry Harris-Foulkes estimate = -274.32978109 Ry estimated scf accuracy < 0.00001145 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.8 total cpu time spent up to now is 294.0 secs total energy = -274.32978311 Ry Harris-Foulkes estimate = -274.32978242 Ry estimated scf accuracy < 0.00001531 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.3 total cpu time spent up to now is 300.4 secs total energy = -274.32977484 Ry Harris-Foulkes estimate = -274.32978337 Ry estimated scf accuracy < 0.00001988 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 2.2 total cpu time spent up to now is 308.4 secs total energy = -274.32977786 Ry Harris-Foulkes estimate = -274.32977793 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 315.7 secs total energy = -274.32977796 Ry Harris-Foulkes estimate = -274.32977796 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-11, avg # of iterations = 1.0 total cpu time spent up to now is 322.6 secs total energy = -274.32977795 Ry Harris-Foulkes estimate = -274.32977796 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-11, avg # of iterations = 2.4 total cpu time spent up to now is 329.8 secs total energy = -274.32977795 Ry Harris-Foulkes estimate = -274.32977795 Ry estimated scf accuracy < 3.3E-09 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-12, avg # of iterations = 2.1 total cpu time spent up to now is 336.2 secs total energy = -274.32977795 Ry Harris-Foulkes estimate = -274.32977795 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-12, avg # of iterations = 2.0 total cpu time spent up to now is 343.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev): -50.1086 -23.6632 -18.9601 -18.9601 -18.9601 -7.4585 -6.7481 -6.7481 -5.6480 -5.6480 -5.6480 7.4231 7.4231 7.4231 8.3939 8.3939 8.3939 9.1573 9.1573 9.1573 13.1852 13.1852 13.1852 14.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2488 ( 2308 PWs) bands (ev): -50.1083 -23.6584 -19.0434 -18.9570 -18.9570 -7.5279 -6.7343 -6.4032 -5.6374 -5.6374 -5.3813 6.5343 7.3293 7.3293 7.7842 7.8743 7.8743 8.0195 9.0292 9.0292 13.4421 14.5223 14.5223 15.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4976 ( 2360 PWs) bands (ev): -50.1081 -23.6537 -19.1242 -18.9541 -18.9541 -7.6784 -6.7204 -5.8481 -5.6268 -5.6268 -5.1749 5.2710 7.1529 7.3085 7.3085 7.3734 7.3734 7.7007 8.9635 8.9635 13.7769 15.9869 16.1429 16.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2488 0.2488 ( 2318 PWs) bands (ev): -50.1080 -23.6529 -19.0431 -19.0408 -18.9540 -7.3535 -6.5618 -6.4831 -5.6236 -5.4290 -5.3420 6.1569 6.7065 6.7094 7.1958 7.5201 7.8259 8.1450 8.7728 8.7977 14.7122 14.7147 14.8918 15.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2488-0.4976 ( 2324 PWs) bands (ev): -50.1077 -23.6474 -19.1240 -19.0404 -18.9511 -7.3443 -6.5241 -6.2431 -5.6098 -5.2630 -5.2107 5.2458 5.7591 6.6144 7.0989 7.1467 7.7133 8.0471 8.6847 8.8869 14.9539 15.9797 16.0688 16.7404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4976-0.4976 ( 2296 PWs) bands (ev): -50.1074 -23.6411 -19.1238 -19.1238 -18.9480 -6.9771 -6.4533 -6.4533 -5.5926 -5.0824 -5.0824 5.0470 5.1384 5.4551 6.9029 6.9029 7.9689 7.9689 8.5348 9.3738 16.0615 16.0615 16.2731 16.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2488 0.2488 0.2488 ( 2313 PWs) bands (ev): -50.1077 -23.6474 -19.0396 -19.0396 -19.0391 -7.0412 -6.4510 -6.4510 -5.5540 -5.5540 -5.2782 5.9389 6.5939 6.5939 6.8289 6.8289 6.8386 8.5908 8.5908 8.8909 15.0913 15.0913 15.4600 16.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2488 0.2488-0.4976 ( 2332 PWs) bands (ev): -50.1075 -23.6418 -19.1221 -19.0378 -19.0362 -6.9491 -6.2946 -6.2348 -5.7251 -5.3451 -5.2485 5.2385 5.7956 6.2377 6.4008 6.7724 6.9476 8.5918 8.7296 8.9912 15.4563 15.8848 16.4251 16.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2488-0.4976-0.4976 ( 2324 PWs) bands (ev): -50.1072 -23.6362 -19.1200 -19.1200 -19.0336 -6.4360 -6.2779 -6.2779 -5.7097 -5.3125 -5.3125 5.0608 5.4638 5.4979 6.2357 6.2357 6.8053 8.8516 8.8516 9.4106 15.9839 16.0771 16.0771 17.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4976-0.4976-0.4976 ( 2320 PWs) bands (ev): -50.1070 -23.6312 -19.1162 -19.1162 -19.1162 -5.8223 -5.8223 -5.8223 -5.8223 -5.8223 -5.8223 4.9188 5.4725 5.4725 5.8687 5.8687 5.8687 9.4483 9.4483 9.4483 15.6814 15.6814 15.6814 17.8250 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 the Fermi energy is 11.6773 ev ! total energy = -274.32977795 Ry Harris-Foulkes estimate = -274.32977795 Ry estimated scf accuracy < 2.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -61.03147790 Ry hartree contribution = 51.98672374 Ry xc contribution = -62.32968757 Ry ewald contribution = -202.95533622 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 2.27 0.00001545 0.00000000 0.00000000 2.27 0.00 0.00 0.00000000 0.00001545 0.00000000 0.00 2.27 0.00 0.00000000 0.00000000 0.00001545 0.00 0.00 2.27 kinetic stress (kbar) 23304.41 0.00 0.00 0.00 23304.41 0.00 0.00 0.00 23304.41 local stress (kbar) 523.19 -0.00 -0.00 -0.00 523.19 0.00 -0.00 0.00 523.19 nonloc. stress (kbar) -2623.54 0.00 0.00 0.00 -2623.54 0.00 0.00 0.00 -2623.54 hartree stress (kbar) 5526.14 -0.00 0.00 -0.00 5526.14 -0.00 0.00 -0.00 5526.14 exc-cor stress (kbar) 1339.36 -0.00 0.00 -0.00 1339.36 0.00 0.00 0.00 1339.36 corecor stress (kbar) -6493.32 -0.00 -0.00 -0.00 -6493.32 0.00 -0.00 0.00 -6493.32 ewald stress (kbar) -21573.97 0.00 -0.00 0.00 -21573.97 -0.00 -0.00 -0.00 -21573.97 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 = -274.3288058036 Ry enthalpy new = -274.3297779524 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0018128130 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 461.87716 a.u.^3 ( 68.44313 Ang^3 ) CELL_PARAMETERS (angstrom) 4.090502160 0.000000000 0.000000000 0.000000000 4.090502160 0.000000000 0.000000000 0.000000000 4.090502160 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.045251080 2.045251080 2.045251080 O 2.045251080 2.045251080 0.000000000 O 2.045251080 0.000000000 2.045251080 O 0.000000000 2.045251080 2.045251080 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 40.05059, renormalised to 40.00000 total cpu time spent up to now is 456.6 secs per-process dynamical memory: 43.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.5 total cpu time spent up to now is 463.8 secs total energy = -274.32928092 Ry Harris-Foulkes estimate = -274.27107722 Ry estimated scf accuracy < 0.00016414 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 4.0 total cpu time spent up to now is 473.3 secs total energy = -274.32945169 Ry Harris-Foulkes estimate = -274.32971246 Ry estimated scf accuracy < 0.00081041 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 2.9 total cpu time spent up to now is 481.3 secs total energy = -274.32978945 Ry Harris-Foulkes estimate = -274.32980559 Ry estimated scf accuracy < 0.00007874 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 487.7 secs total energy = -274.32978594 Ry Harris-Foulkes estimate = -274.32979151 Ry estimated scf accuracy < 0.00003641 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-08, avg # of iterations = 1.5 total cpu time spent up to now is 493.2 secs total energy = -274.32978602 Ry Harris-Foulkes estimate = -274.32978704 Ry estimated scf accuracy < 0.00001726 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 498.8 secs total energy = -274.32978160 Ry Harris-Foulkes estimate = -274.32978618 Ry estimated scf accuracy < 0.00001376 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 506.0 secs total energy = -274.32978224 Ry Harris-Foulkes estimate = -274.32978286 Ry estimated scf accuracy < 0.00000132 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 2.9 total cpu time spent up to now is 513.6 secs total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-11, avg # of iterations = 2.8 total cpu time spent up to now is 520.2 secs total energy = -274.32978256 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 4.5E-09 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.9 total cpu time spent up to now is 528.5 secs total energy = -274.32978254 Ry Harris-Foulkes estimate = -274.32978257 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.9 total cpu time spent up to now is 537.9 secs total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 4.7E-10 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-12, avg # of iterations = 2.0 total cpu time spent up to now is 544.5 secs total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 6.2E-11 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-13, avg # of iterations = 2.2 total cpu time spent up to now is 550.6 secs total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 2.0E-11 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.9 total cpu time spent up to now is 556.4 secs total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 1.4E-12 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 562.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev): -50.1337 -23.6840 -18.9828 -18.9828 -18.9828 -7.4710 -6.7612 -6.7612 -5.6684 -5.6684 -5.6684 7.4061 7.4061 7.4061 8.3792 8.3792 8.3792 9.1390 9.1390 9.1390 13.1665 13.1665 13.1665 14.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2487 ( 2308 PWs) bands (ev): -50.1334 -23.6793 -19.0657 -18.9798 -18.9798 -7.5403 -6.7474 -6.4183 -5.6579 -5.6579 -5.4021 6.5181 7.3134 7.3134 7.7689 7.8603 7.8603 8.0057 9.0108 9.0108 13.4228 14.5011 14.5011 15.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4974 ( 2360 PWs) bands (ev): -50.1332 -23.6746 -19.1460 -18.9769 -18.9769 -7.6905 -6.7335 -5.8656 -5.6474 -5.6474 -5.1961 5.2577 7.1386 7.2950 7.2950 7.3582 7.3582 7.6876 8.9450 8.9450 13.7567 15.9643 16.1179 16.1179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2487 0.2487 ( 2318 PWs) bands (ev): -50.1331 -23.6738 -19.0654 -19.0631 -18.9769 -7.3664 -6.5771 -6.4976 -5.6442 -5.4491 -5.3630 6.1432 6.6914 6.6935 7.1810 7.5069 7.8113 8.1299 8.7573 8.7788 14.6906 14.6929 14.8716 15.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2487-0.4974 ( 2324 PWs) bands (ev): -50.1329 -23.6684 -19.1458 -19.0627 -18.9739 -7.3572 -6.5386 -6.2606 -5.6304 -5.2835 -5.2315 5.2323 5.7476 6.5984 7.0860 7.1332 7.6989 8.0322 8.6654 8.8713 14.9314 15.9581 16.0443 16.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4974-0.4974 ( 2296 PWs) bands (ev): -50.1325 -23.6621 -19.1456 -19.1456 -18.9709 -6.9900 -6.4703 -6.4703 -5.6133 -5.1032 -5.1032 5.0330 5.1278 5.4427 6.8906 6.8906 7.9537 7.9537 8.5149 9.3574 16.0368 16.0368 16.2500 16.4988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2487 0.2487 0.2487 ( 2313 PWs) bands (ev): -50.1328 -23.6683 -19.0619 -19.0619 -19.0614 -7.0556 -6.4664 -6.4664 -5.5740 -5.5740 -5.2993 5.9257 6.5799 6.5799 6.8142 6.8142 6.8218 8.5754 8.5754 8.8754 15.0703 15.0703 15.4362 16.1635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2487 0.2487-0.4974 ( 2332 PWs) bands (ev): -50.1326 -23.6628 -19.1439 -19.0601 -19.0585 -6.9637 -6.3097 -6.2523 -5.7451 -5.3655 -5.2690 5.2249 5.7839 6.2252 6.3865 6.7566 6.9321 8.5767 8.7139 8.9755 15.4332 15.8623 16.4024 16.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2487-0.4974-0.4974 ( 2324 PWs) bands (ev): -50.1323 -23.6572 -19.1418 -19.1418 -19.0559 -6.4510 -6.2953 -6.2953 -5.7298 -5.3326 -5.3326 5.0465 5.4514 5.4863 6.2231 6.2231 6.7889 8.8359 8.8359 9.3942 15.9621 16.0540 16.0540 17.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4974-0.4974-0.4974 ( 2320 PWs) bands (ev): -50.1321 -23.6523 -19.1380 -19.1380 -19.1380 -5.8418 -5.8418 -5.8418 -5.8399 -5.8399 -5.8399 4.9037 5.4601 5.4601 5.8560 5.8560 5.8560 9.4318 9.4318 9.4318 15.6604 15.6604 15.6604 17.7966 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 the Fermi energy is 11.6492 ev ! total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 1.8E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -61.15406597 Ry hartree contribution = 52.01906675 Ry xc contribution = -62.32506251 Ry ewald contribution = -202.86972083 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... ; . 12 1/data-file.xml a6c05c26c0bec13919bc4c29f8dc6e30 ffda131979a82b5f45ee360b1ea51a163f3814ec ? output ;
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ds": [{"symbols": ["Sr"], "weights": [1.0], "mass": 87.62, "name": "Sr"}, {= "symbols": ["Hf"], "mass": 178.49, "weights": [1.0], "name": "Hf"}, {"symbo= ls": ["O"], "mass": 15.9994, "weights": [1.0], "name": "O"}], "pbc3": true,= "pbc2": true, "pbc1": true, "sites": [{"position": [0.0, 0.0, 0.0], "kind_= name": "Sr"}, {"position": [2.0345, 2.0345, 2.0345], "kind_name": "Hf"}, {"= position": [2.0345, 2.0345, 0.0], "kind_name": "O"}, {"position": [2.0345, = 1.24577195643265e-16, 2.0345], "kind_name": "O"}, {"position": [2.491543912= 86529e-16, 2.0345, 2.0345], "kind_name": "O"}], "cell": [[4.069, 0.0, 0.0],= [2.49154391286529e-16, 4.069, 0.0], [2.49154391286529e-16, 2.4915439128652= 9e-16, 4.069]]}, "4944": {"first_line_source_code": 88, "source_code": "@op= tional_inline\ndef _get_aiida_structure_ase_inline(cif=3DNone, parameters= =3DNone):\n \"\"\"\n Creates :py:class:`aiida.orm.data.structure.Stru= ctureData` using ASE.\n\n .. note:: unable to correctly import structure= s of alloys.\n .. note:: requires ASE module.\n \"\"\"\n from aiid= a.orm.data.structure import StructureData\n\n kwargs =3D {}\n if para= meters is not None:\n kwargs =3D parameters.get_dict()\n return {= 'structure': StructureData(ase=3Dcif.get_ase(**kwargs))}\n", "source_file":= "# -*- coding: utf-8 -*-\nfrom aiida.orm.data.singlefile import Singlefile= Data\nfrom aiida.orm.calculation.inline import optional_inline\n\n__copyrig= ht__ =3D u\"Copyright (c), This file is part of the AiiDA platform. For fur= ther information please visit http://www.aiida.net/.. All rights reserved.\= "\n__license__ =3D \"MIT license, see LICENSE.txt file\"\n__version__ =3D \= "0.6.0\"\n__authors__ =3D \"The AiiDA team.\"\n\nase_loops =3D {\n '_ato= m_site': [\n '_atom_site_label',\n '_atom_site_occupancy',\n = '_atom_site_fract_x',\n '_atom_site_fract_y',\n '_atom= _site_fract_z',\n '_atom_site_adp_type',\n '_atom_site_therma= l_displace_type',\n '_atom_site_B_iso_or_equiv',\n '_atom_sit= e_U_iso_or_equiv',\n '_atom_site_B_equiv_geom_mean',\n '_atom= _site_U_equiv_geom_mean',\n '_atom_site_type_symbol',\n ]\n}\n\ns= ymmetry_tags =3D [\n '_symmetry_equiv_pos_site_id',\n '_symmetry_equi= v_pos_as_xyz',\n\n '_symmetry_Int_Tables_number',\n '_symmetry_space_= group_name_H-M',\n '_symmetry_space_group_name_Hall',\n\n '_space_gro= up_symop_id',\n '_space_group_symop_operation_xyz',\n '_space_group_s= ymop_sg_id',\n\n '_space_group_id',\n '_space_group_IT_number',\n = '_space_group_name_H-M_alt',\n '_space_group_name_Hall',\n]\n\ndef has_p= ycifrw():\n \"\"\"\n :return: True if the PyCifRW module can be impor= ted, False otherwise.\n \"\"\"\n try:\n import CifFile\n ex= cept ImportError:\n return False\n return True\n\n\ndef symop_str= ing_from_symop_matrix_tr(matrix, tr=3D[0, 0, 0], eps=3D0):\n \"\"\"\n = Construct a CIF representation of symmetry operator plus translation.\n = See International Tables for Crystallography Vol. A. (2002) for\n defin= ition.\n\n :param matrix: 3x3 matrix, representing the symmetry operator= \n :param tr: translation vector of length 3 (default [0, 0, 0])\n :p= aram eps: epsilon parameter for fuzzy comparison x =3D=3D 0\n :return: C= IF representation of symmetry operator\n \"\"\"\n import re\n axes= =3D [ \"x\", \"y\", \"z\" ]\n parts =3D [\"\", \"\", \"\"]\n for i i= n 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 sign =3D \"-\"\n = if sign:\n parts[i] =3D format(\"{}{}{}\".format(parts[i],si= gn,axes[j]))\n if tr[i] < -eps or tr[i] > eps:\n sign =3D= \"+\"\n if tr[i] < -eps:\n sign =3D \"-\"\n = parts[i] =3D format(\"{}{}{}\".format(parts[i],sign,abs(tr[i])))\n = parts[i] =3D re.sub('^\\+', '', parts[i])\n return \",\".join(part= s)\n\n\n@optional_inline\ndef _get_aiida_structure_ase_inline(cif=3DNone, p= arameters=3DNone):\n \"\"\"\n Creates :py:class:`aiida.orm.data.struc= ture.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 parameters.get_dict()\n = return {'structure': StructureData(ase=3Dcif.get_ase(**kwargs))}\n\n\n@opt= ional_inline\ndef _get_aiida_structure_pymatgen_inline(cif=3DNone, paramete= rs=3DNone):\n \"\"\"\n Creates :py:class:`aiida.orm.data.structure.St= ructureData` 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 kwargs =3D {}\n if parame= ters is not None:\n kwargs =3D parameters.get_dict()\n kwargs['pr= imitive'] =3D kwargs.pop('primitive_cell', False)\n parser =3D CifParser= (cif.get_file_abs_path())\n try:\n struct =3D parser.get_structur= es(**kwargs)[0]\n return {'structure': StructureData(pymatgen_struct= ure=3Dstruct)}\n except IndexError:\n raise ValueError(\"pymatgen= failed to provide a structure from the cif file\")\n\n\ndef cif_from_ase(a= se, full_occupancies=3DFalse, add_fake_biso=3DFalse):\n \"\"\"\n Cons= truct a CIF datablock from the ASE structure. The 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 printing the\n Hermann-Ma= uguin 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, (l= ist, tuple)):\n ase =3D [ase]\n\n datablocks =3D []\n for i, a= toms in enumerate(ase):\n datablock =3D dict()\n\n cell =3D a= toms.cell\n a =3D norm(cell[0])\n b =3D norm(cell[1])\n = c =3D norm(cell[2])\n alpha =3D arccos(dot(cell[1], cell[2]) / (b = * c)) * 180. / pi\n beta =3D arccos(dot(cell[0], cell[2]) / (a * c))= * 180. / pi\n gamma =3D arccos(dot(cell[0], cell[1]) / (a * b)) * 1= 80. / pi\n\n datablock['_cell_length_a'] =3D str(a)\n datablo= ck['_cell_length_b'] =3D str(b)\n datablock['_cell_length_c'] =3D st= r(c)\n datablock['_cell_angle_alpha'] =3D str(alpha)\n databl= ock['_cell_angle_beta'] =3D str(beta)\n datablock['_cell_angle_gamma= '] =3D str(gamma)\n\n if atoms.pbc.all():\n datablock['_s= ymmetry_space_group_name_H-M'] =3D 'P 1'\n datablock['_symmetry_= int_tables_number'] =3D str(1)\n datablock['_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_sit= e_fract_y'] =3D []\n datablock['_atom_site_fract_z'] =3D []\n = datablock['_atom_site_type_symbol'] =3D []\n\n if full_occupancies:= \n datablock['_atom_site_occupancy'] =3D []\n if add_fake= _biso:\n datablock['_atom_site_thermal_displace_type'] =3D []\n = 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 symb= ol in no:\n no[symbol] +=3D 1\n else:\n = no[symbol] =3D 1\n datablock['_atom_site_label'].append(sy= mbol + str(no[symbol]))\n datablock['_atom_site_fract_x'].append= (str(scaled[i][0]))\n datablock['_atom_site_fract_y'].append(str= (scaled[i][1]))\n datablock['_atom_site_fract_z'].append(str(sca= led[i][2]))\n datablock['_atom_site_type_symbol'].append(symbol)= \n\n if full_occupancies:\n datablock['_atom_site= _occupancy'].append(str(1.0))\n if add_fake_biso:\n = datablock['_atom_site_thermal_displace_type'].append('Biso')\n = datablock['_atom_site_B_iso_or_equiv'].append(str(1.0))\n\n da= tablocks.append(datablock)\n return datablocks\n\n\ndef pycifrw_from_cif= (datablocks, loops=3Ddict(), names=3DNone):\n \"\"\"\n Constructs PyC= ifRW's CifFile from an array of CIF datablocks.\n\n :param datablocks: a= n array of CIF datablocks\n :param loops: optional list of lists of CIF = tag loops.\n :param names: optional list of datablock names\n :return= : CifFile\n \"\"\"\n import CifFile\n\n cif =3D CifFile.CifFile()\= n if names and len(names) < len(datablocks):\n raise ValueError(\= "Not enough names supplied for \"\n \"datablocks: {= } (names) < \"\n \"{} (datablocks)\".format(len(nam= es),\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 loopname 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 isinst= ance(tag_values, list):\n tag_values =3D [tag_values= ]\n if row_size is None:\n row_si= ze =3D len(tag_values)\n elif row_size !=3D len(tag_valu= es):\n raise ValueError(\"Number of values for tag \= "\n \"'{}' is different from \"\n = \"the others in the same \"\n = \"loop\".format(tag))\n = loopdata[0][0].append(tag)\n loopdata[1][0].append(tag= _values)\n if row_size is not None and row_size > 0:\n = datablock.AddCifItem(loopdata)\n for tag in sorted(values.keys= ()):\n datablock[tag] =3D values[tag]\n return cif\n\n\n@opti= onal_inline\ndef refine_inline(node):\n \"\"\"\n Refine (reduce) the = cell of :py:class:`aiida.orm.data.cif.CifData`,\n find and remove symmet= rically equivalent atoms.\n\n :param node: a :py:class:`aiida.orm.data.c= if.CifData` instance.\n :return: dict with :py:class:`aiida.orm.data.cif= .CifData`\n\n .. note:: can be used as inline calculation.\n \"\"\"\n= from aiida.orm.data.structure import StructureData, ase_refine_cell\n\n= if len(node.values.keys()) > 1:\n raise ValueError(\"CifData see= ms to contain more than one data \"\n \"block -- mu= ltiblock CIF files are not \"\n \"supported yet\")\= n\n name =3D node.values.keys()[0]\n\n original_atoms =3D node.get_as= e(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 supported \"\n = \"yet\")\n\n original_atoms =3D original_atoms[0]\n\n refined_at= oms, symmetry =3D ase_refine_cell(original_atoms)\n\n cif =3D CifData(as= e=3Drefined_atoms)\n cif.values.dictionary[name] =3D cif.values.dictiona= ry.pop(str(0))\n\n # Remove all existing symmetry tags before overwritin= g:\n for tag in symmetry_tags:\n cif.values[name].RemoveCifItem(t= ag)\n\n cif.values[name]['_symmetry_space_group_name_H-M'] =3D symmetry= ['hm']\n cif.values[name]['_symmetry_space_group_name_Hall'] =3D symmetr= y['hall']\n cif.values[name]['_symmetry_Int_Tables_number'] =3D symm= etry['tables']\n cif.values[name]['_symmetry_equiv_pos_as_xyz'] =3D \\\n= [ symop_string_from_symop_matrix_tr(symmetry['rotations'][i],\n = symmetry['translations'][i])\n = for i in range(0, len(symmetry['rotations'])) ]\n\n # Summary formu= la has to be calculated from non-reduced set of atoms.\n cif.values[name= ]['_chemical_formula_sum'] =3D \\\n StructureData(ase=3Doriginal_ato= ms).get_formula(mode=3D'hill',\n = separator=3D' ')\n\n # If the number of reduced atoms multipl= ies the number of non-reduced\n # atoms, the new Z value can be calculat= ed.\n if '_cell_formula_units_Z' in node.values[name].keys():\n o= ld_Z =3D node.values[name]['_cell_formula_units_Z']\n if len(origina= l_atoms) % len(refined_atoms):\n new_Z =3D old_Z * len(original_= atoms) / len(refined_atoms)\n cif.values[name]['_cell_formula_un= its_Z'] =3D new_Z\n\n return {'cif': cif}\n\n\ndef parse_formula(formula= ):\n \"\"\"\n Parses the Hill formulae, written with spaces for separ= ators.\n \"\"\"\n import re\n\n contents =3D {}\n for part in r= e.split('\\s+', formula):\n m =3D re.match('(\\D+)([\\.\\d]+)?', par= t)\n specie =3D m.group(1)\n quantity =3D m.group(2)\n = if quantity is None:\n quantity =3D 1\n else:\n = if re.match('^\\d+$', quantity):\n quantity =3D int(quant= ity)\n else:\n quantity =3D float(quantity)\n = contents[specie] =3D quantity\n return contents\n\n\nclass CifData(S= inglefileData):\n \"\"\"\n Wrapper for Crystallographic Interchange F= ile (CIF)\n\n .. note:: the file (physical) is held as the authoritative= source of\n information, so all conversions are done through the ph= ysical file:\n when setting ``ase`` or ``values``, a physical CIF fi= le is generated\n first, the values are updated from the physical CI= F 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 given MD5 hash.\n\n .. = note:: the hash has to be stored in a ``_md5`` attribute,\n othe= rwise the CIF file will not be found.\n \"\"\"\n queryset =3D= cls.query(dbattributes__key=3D'md5', dbattributes__tval=3Dmd5)\n re= turn list(queryset)\n\n @classmethod\n def get_or_create(cls, filenam= e, use_first=3DFalse, store_cif=3DTrue):\n \"\"\"\n Pass the = same parameter of the init; if a file with the same md5\n is found, = that CifData is returned.\n\n :param filename: an absolute filename = on disk\n :param use_first: if False (default), raise an exception i= f more than \\\n one CIF file is found.\\\n I= f it is True, instead, use the first available CIF file.\n :param bo= ol store_cif: If false, the CifData objects are not stored in\n = the database. default=3DTrue.\n :return (cif, created): where ci= f is the CifData object, and create is either\\\n True if the ob= ject was created, or False if the object was retrieved\\\n from = the DB.\n \"\"\"\n import aiida.common.utils\n import = os\n from aiida.common.exceptions import ParsingError\n\n if = not os.path.abspath(filename):\n raise ValueError(\"filename mus= t be an absolute path\")\n md5 =3D aiida.common.utils.md5_file(filen= ame)\n\n cifs =3D cls.from_md5(md5)\n if len(cifs) =3D=3D 0:\= n if store_cif:\n instance =3D cls(file=3Dfilenam= e).store()\n return (instance, True)\n else:\n = instance =3D cls(file=3Dfilename)\n return (ins= tance, 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{}\".for= mat(\n \",\".join([str(i.pk) for i in cifs])))\n = else:\n return (cifs[0], False)\n\n def _get_aiid= a_structure(self, converter=3D'ase', store=3DFalse, **kwargs):\n \"\= "\"\n Creates :py:class:`aiida.orm.data.structure.StructureData`.\n\= n :param converter: specify the converter. Default 'ase'.\n := param store: if True, intermediate calculation gets stored in the\n = AiiDA database for record. Default False.\n :param primitive_cel= l: if True, primitive cell is returned,\n conventional cell if F= alse. Default False.\n :return: :py:class:`aiida.orm.data.structure.= StructureData` node.\n \"\"\"\n from aiida.orm.data.parameter= import ParameterData\n import cif # This same module\n\n pa= ram =3D ParameterData(dict=3Dkwargs)\n try:\n conv_f =3D = getattr(cif, '_get_aiida_structure_{}_inline'.format(converter))\n e= xcept AttributeError:\n raise ValueError(\"No such converter '{}= ' available\".format(converter))\n ret_dict =3D conv_f(cif=3Dself, p= arameters=3Dparam, store=3Dstore)\n return ret_dict['structure']\n\n= @property\n def ase(self):\n \"\"\"\n ASE object, repr= esenting the CIF.\n\n .. note:: requires ASE module.\n \"\"\"= \n if self._ase is None:\n self._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 possibility to pass the keyworded= \n arguments (kwargs) to ase.io.cif.read_cif().\n\n .. note::= requires ASE module.\n \"\"\"\n if not kwargs and self._ase:= \n return self.ase\n else:\n from ase.io.cif i= mport 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.NamedTemporaryFile() 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 structure, representing the = CIF datablocks.\n\n .. note:: requires PyCifRW module.\n \"\"= \"\n if self._values is None:\n import CifFile\n = self._values =3D CifFile.ReadCif(self.get_file_abs_path())\n retu= rn self._values\n\n def set_values(self, values):\n import tempfi= le\n with tempfile.NamedTemporaryFile() as f:\n f.write(v= alues.WriteOut())\n f.flush()\n self.set_file(f.name)= \n\n @values.setter\n def values(self, values):\n self.set_val= ues(values)\n\n def __init__(self, **kwargs):\n \"\"\"\n I= nitialises 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.generat= e_md5())\n return super(CifData, self).store(*args, **kwargs)\n\n = def set_file(self, filename):\n \"\"\"\n Set the file. If th= e source is set and the MD5 checksum of new file\n is different from= the source, the source has to be deleted.\n \"\"\"\n super(C= ifData, self).set_file(filename)\n md5sum =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_numbers())\n\n def get_formulae= (self, mode=3D'sum'):\n \"\"\"\n Get the formula.\n \"= \"\"\n formula_tag =3D \"_chemical_formula_{}\".format(mode)\n = formulae =3D []\n for datablock in self.values.keys():\n = formula =3D None\n if formula_tag in self.values[datablock].ke= ys():\n formula =3D self.values[datablock][formula_tag]\n = formulae.append(formula)\n return formulae\n\n def get_s= pacegroup_numbers(self):\n \"\"\"\n Get the spacegroup intern= ational number.\n \"\"\"\n spg_tags =3D [\"_space_group.it_nu= mber\", \"_space_group_it_number\",\n \"_symmetry_int_ta= bles_number\"]\n spacegroup_numbers =3D []\n for datablock in= self.values.keys():\n spacegroup_number =3D None\n c= orrect_tags =3D [tag for tag in spg_tags\n if ta= g in self.values[datablock].keys()]\n if correct_tags:\n = try:\n spacegroup_number =3D int(self.values[dat= ablock][correct_tags[0]])\n except ValueError:\n = pass\n spacegroup_numbers.append(spacegroup_number)\n = return spacegroup_numbers\n\n def has_partial_occupancies(self):\n = \"\"\"\n Check if there are float values in the atom occupanc= ies.\n :return: True if there are partial occupancies, False\n = otherwise.\n \"\"\"\n # precision\n epsilon =3D 1e-6= \n tag =3D \"_atom_site_occupancy\"\n partial_occupancies =3D= False\n for datablock in self.values.keys():\n if tag in= self.values[datablock].keys():\n for site in self.values[da= tablock][tag]:\n # find the float number in the string\n= bracket =3D site.find('(')\n if brac= ket =3D=3D -1:\n # no bracket found\n = if abs(float(site)-1) > epsilon:\n part= ial_occupancies =3D True\n else:\n = # bracket, cut string\n if abs(float(site[0:bracke= t])-1)> epsilon:\n partial_occupancies =3D True\= n\n return partial_occupancies\n\n def has_attached_hydrogens(sel= f):\n \"\"\"\n Check if there are hydrogens without coordinat= es, 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_hydrogens'\n for databloc= k in self.values.keys():\n if tag in self.values[datablock].keys= ():\n for value in self.values[datablock][tag]:\n = if value !=3D '.' and value !=3D '?' and value !=3D '0':\n = return True\n return False\n\n def generate_md5(s= elf):\n \"\"\"\n Generate MD5 hash of the file's contents on-= the-fly.\n \"\"\"\n import aiida.common.utils\n from a= iida.common.exceptions import ValidationError\n\n abspath =3D self.g= et_file_abs_path()\n if not abspath:\n raise ValidationEr= ror(\"No valid CIF was passed!\")\n\n return 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 # I= f values have been changed and node is not stored,\n # the file is u= pdated.\n if self._values and not self.is_stored:\n self.= values =3D self._values\n with self._get_folder_pathsubfolder.open(s= elf.filename) as f:\n return f.read()\n\n def _prepare_tcod(s= elf, **kwargs):\n \"\"\"\n Write the given CIF to a string of= format TCOD CIF.\n \"\"\"\n from aiida.tools.dbexporters.tco= d import export_cif\n return export_cif(self,**kwargs)\n\n def _g= et_object_ase(self):\n \"\"\"\n Converts CifData to ase.Atoms= \n\n :return: an ase.Atoms object\n \"\"\"\n return se= lf.ase\n\n def _get_object_pycifrw(self):\n \"\"\"\n Conve= rts CifData to PyCIFRW.CifFile\n\n :return: a PyCIFRW.CifFile object= \n \"\"\"\n return self.values\n\n def _validate(self):\n = \"\"\"\n Validate the structure.\n \"\"\"\n fro= m aiida.common.exceptions import ValidationError\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 self.generate_md5()\n i= f attr_md5 !=3D md5:\n raise ValidationError(\"Attribute 'md5' s= ays '{}' but '{}' was \"\n \"parsed instea= d.\".format(\n attr_md5, md5))\n", "function_name": "_get_ai= ida_structure_ase_inline"}, "4947": {"retrieve_list": ["aiida.out", "./out/= aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"= ], "last_jobinfo": "{\"cpu_time\": 392, \"job_id\": \"27.localhost\", \"wal= lclock_time_seconds\": 584, \"title\": \"aiida-4947\", \"num_machines\": 1,= \"job_state\": \"RUNNING\", \"queue_name\": \"batch\", \"annotation\": \"J= ob started on Fri Nov 04 at 15:32\", \"RequestedWallclockTime\": 600, \"sub= mission_time\": {\"date\": \"2016-11-04T16:02:35.000000\", \"timezone\": nu= ll}, \"job_owner\": \"aiida\", \"allocated_machines\": [{\"num_cpus\": 1, \= "jobIndex\": 0, \"name\": \"localhost\"}], \"raw_data\": {\"comment\": \"Jo= b started on Fri Nov 04 at 15:32\", \"keep_files\": \"n\", \"rerunable\": \= "False\", \"qtime\": \"Fri Nov 4 16:02:35 2016\", \"resource_list.walltime= \": \"00:10:00\", \"resource_list.select\": \"1:mpiprocs=3D1\", \"join_path= \": \"n\", \"mtime\": \"Fri Nov 4 16:32:46 2016\", \"server\": \"localhost= \", \"priority\": \"0\", \"job_state\": \"R\", \"etime\": \"Fri Nov 4 16:0= 2:35 2016\", \"resources_used.cput\": \"00:06:32\", \"fault_tolerant\": \"F= alse\", \"resource_list.nodect\": \"1\", \"walltime.remaining\": \"18446744= 073709551589\", \"job_owner\": \"aiida@localhost\", \"exec_host\": \"localh= ost/0\", \"variable_list\": \"PBS_O_QUEUE=3Dbatch,PBS_O_HOST=3Dlocalhost,PB= S_O_HOME=3D/home/aiida,PBS_O_LANG=3Den_US.UTF-8,PBS_O_LOGNAME=3Daiida,PBS_O= _PATH=3D/home/aiida/src/cod-tools/trunk/scripts:/home/aiida/aiida/bin:/usr/= local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/loc= al/games,PBS_O_MAIL=3D/var/mail/aiida,PBS_O_SHELL=3D/bin/bash,PBS_O_TZ=3DEu= rope/Zurich,PBS_SERVER=3Dlocalhost,PBS_O_WORKDIR=3D/home/aiida/aiida_run/3c= /1b/8f05-99db-4cdf-8f97-63f94277487c,LESSOPEN=3D| /usr/bin/lesspipe %s,_MP_= FORK_LOGLEVEL_=3D20,MAIL=3D/var/mail/aiida,SSH_CLIENT=3D10.0.2.2 33557 22,U= SER=3Daiida,LC_TIME=3Den_GB.UTF-8,CELERY_LOG_REDIRECT_LEVEL=3DWARNING,SUPER= VISOR_GROUP_NAME=3Daiida-daemon,_MP_FORK_LOGFORMAT_=3D[%(asctime)s: %(level= name)s/%(processName)s] %(message)s,SHLVL=3D1,CELERY_LOG_FILE=3D,HOME=3D/ho= me/aiida,OLDPWD=3D/home/aiida/aiida,SSH_TTY=3D/dev/pts/2,LC_CTYPE=3Dlt_LT.U= TF-8,LC_MONETARY=3Den_GB.UTF-8,DJANGO_PROJECT_DIR=3D/home/aiida/aiida,LOGNA= ME=3Daiida,CELERY_LOG_LEVEL=3D20,_=3D/home/aiida/aiida/bin/verdi,TERM=3Dxte= rm,XDG_SESSION_ID=3D1,PATH=3D/home/aiida/src/cod-tools/trunk/scripts:/home/= aiida/aiida/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bi= n:/usr/games:/usr/local/games,XDG_RUNTIME_DIR=3D/run/user/1001,PERL5LIB=3D/= home/aiida/src/cod-tools/trunk/src/lib/perl5,LC_ADDRESS=3Den_GB.UTF-8,DISPL= AY=3Dlocalhost:10.0,DJANGO_SETTINGS_MODULE=3Daiida.backends.djsite.settings= .settings,LANG=3Den_US.UTF-8,LC_TELEPHONE=3Den_GB.UTF-8,SUPERVISOR_ENABLED= =3D1,LS_COLORS=3Drs=3D0:di=3D01;34:ln=3D01;36:mh=3D00:pi=3D40;33:so=3D01;35= :do=3D01;35:bd=3D40;33;01:cd=3D40;33;01:or=3D40;31;01:su=3D37;41:sg=3D30;43= :ca=3D30;41:tw=3D30;42:ow=3D34;42:st=3D37;44:ex=3D01;32:*.tar=3D01;31:*.tgz= =3D01;31:*.arj=3D01;31:*.taz=3D01;31:*.lzh=3D01;31:*.lzma=3D01;31:*.tlz=3D0= 1;31:*.txz=3D01;31:*.zip=3D01;31:*.z=3D01;31:*.Z=3D01;31:*.dz=3D01;31:*.gz= =3D01;31:*.lz=3D01;31:*.xz=3D01;31:*.bz2=3D01;31:*.bz=3D01;31:*.tbz=3D01;31= :*.tbz2=3D01;31:*.tz=3D01;31:*.deb=3D01;31:*.rpm=3D01;31:*.jar=3D01;31:*.wa= r=3D01;31:*.ear=3D01;31:*.sar=3D01;31:*.rar=3D01;31:*.ace=3D01;31:*.zoo=3D0= 1;31:*.cpio=3D01;31:*.7z=3D01;31:*.rz=3D01;31:*.jpg=3D01;35:*.jpeg=3D01;35:= *.gif=3D01;35:*.bmp=3D01;35:*.pbm=3D01;35:*.pgm=3D01;35:*.ppm=3D01;35:*.tga= =3D01;35:*.xbm=3D01;35:*.xpm=3D01;35:*.tif=3D01;35:*.tiff=3D01;35:*.png=3D0= 1;35:*.svg=3D01;35:*.svgz=3D01;35:*.mng=3D01;35:*.pcx=3D01;35:*.mov=3D01;35= :*.mpg=3D01;35:*.mpeg=3D01;35:*.m2v=3D01;35:*.mkv=3D01;35:*.webm=3D01;35:*.= ogm=3D01;35:*.mp4=3D01;35:*.m4v=3D01;35:*.mp4v=3D01;35:*.vob=3D01;35:*.qt= =3D01;35:*.nuv=3D01;35:*.wmv=3D01;35:*.asf=3D01;35:*.rm=3D01;35:*.rmvb=3D01= =3B35:*.flc=3D01;35:*.avi=3D01;35:*.fli=3D01;35:*.flv=3D01;35:*.gl=3D01;35:*.= dl=3D01;35:*.xcf=3D01;35:*.xwd=3D01;35:*.yuv=3D01;35:*.cgm=3D01;35:*.emf=3D= 01;35:*.axv=3D01;35:*.anx=3D01;35:*.ogv=3D01;35:*.ogx=3D01;35:*.aac=3D00;36= :*.au=3D00;36:*.flac=3D00;36:*.mid=3D00;36:*.midi=3D00;36:*.mka=3D00;36:*.m= p3=3D00;36:*.mpc=3D00;36:*.ogg=3D00;36:*.ra=3D00;36:*.wav=3D00;36:*.axa=3D0= 0;36:*.oga=3D00;36:*.spx=3D00;36:*.xspf=3D00;36:,SSH_AUTH_SOCK=3D/tmp/ssh-s= B5E4bgHlq/agent.2680,SHELL=3D/bin/bash,LC_NAME=3Den_GB.UTF-8,LESSCLOSE=3D/u= sr/bin/lesspipe %s %s,LC_MEASUREMENT=3Den_GB.UTF-8,_MP_FORK_LOGFILE_=3D,SUP= ERVISOR_SERVER_URL=3Dunix:///home/aiida/.aiida/daemon/supervisord.sock,LC_I= DENTIFICATION=3Den_GB.UTF-8,SUPERVISOR_PROCESS_NAME=3Daiida-daemon,LC_ALL= =3Den_US.UTF-8,PWD=3D/home/aiida/aiida_run/3c/1b/8f05-99db-4cdf-8f97-63f942= 77487c,SSH_CONNECTION=3D10.0.2.2 33557 10.0.2.15 22,LC_NUMERIC=3Den_GB.UTF-= 8,PYTHONPATH=3D/home/aiida/aiida:/home/aiida/codes/ase:,LC_PAPER=3Den_GB.UT= F-8,TZ=3DEurope/Zurich,CELERY_LOG_REDIRECT=3D1\", \"checkpoint\": \"u\", \"= mail_points\": \"n\", \"start_time\": \"Fri Nov 4 16:32:46 2016\", \"start= _count\": \"1\", \"hold_types\": \"n\", \"resources_used.vmem\": \"226376kb= \", \"resources_used.walltime\": \"00:09:44\", \"error_path\": \"localhost:= /home/aiida/aiida_run/3c/1b/8f05-99db-4cdf-8f97-63f94277487c/_scheduler-std= err.txt\", \"submit_args\": \"_aiidasubmit.sh\", \"ctime\": \"Fri Nov 4 16= :02:35 2016\", \"session_id\": \"3976\", \"job_name\": \"aiida-4947\", \"qu= eue\": \"batch\", \"resource_list.nodes\": \"1\", \"output_path\": \"localh= ost:/home/aiida/aiida_run/3c/1b/8f05-99db-4cdf-8f97-63f94277487c/_scheduler= -stdout.txt\", \"resources_used.mem\": \"82644kb\"}, \"detailedJobinfo\": \= "Detailed jobinfo obtained with command 'tracejob -v '27.localhost''\\nRetu= rn Code: 0\\n-------------------------------------------------------------\= \nstdout:\\n\\nJob: 27.localhost\\n\\n11/04/2016 15:02:35 S Job Queued = at request of aiida@localhost, owner =3D aiida@localhost, job name =3D aiid= a-4947, queue =3D batch\\n11/04/2016 15:02:35 S Job Modified at request= of Scheduler@localhost\\n11/04/2016 15:02:35 L Queue job limit reached= \\n11/04/2016 15:02:35 S enqueuing into batch, state 1 hop 1\\n11/04/20= 16 15:02:35 A queue=3Dbatch\\n11/04/2016 15:32:46 S Job Modified at= request of Scheduler@localhost\\n11/04/2016 15:32:46 L Job Run\\n11/04= /2016 15:32:46 S Job Run at request of Scheduler@localhost\\n11/04/2016= 15:32:46 S Not sending email: job requested no e-mail\\n11/04/2016 15:= 32:46 A user=3Daiida group=3Daiida jobname=3Daiida-4947 queue=3Dbatch c= time=3D1478271755 qtime=3D1478271755 etime=3D1478271755 start=3D1478273566 = owner=3Daiida@localhost exec_host=3Dlocalhost/0 Resource_List.neednodes=3D1= Resource_List.nodect=3D1 Resource_List.nodes=3D1 Resource_List.select=3D1:= mpiprocs=3D1 Resource_List.walltime=3D00:10:00 \\n11/04/2016 15:43:15 M = walltime 629 exceeded limit 600\\n11/04/2016 15:43:15 M kill_task: kil= ling pid 3976 task 1 with sig 15\\n11/04/2016 15:43:15 M kill_task: kil= ling pid 3977 task 1 with sig 15\\n11/04/2016 15:43:15 M kill_task: kil= ling pid 3978 task 1 with sig 15\\n11/04/2016 15:43:15 M kill_task: kil= ling pid 3979 task 1 with sig 15\\n11/04/2016 15:43:17 S Not sending em= ail: job requested no e-mail\\n11/04/2016 15:43:17 S Exit_status=3D271 = resources_used.cput=3D00:07:02 resources_used.mem=3D82644kb resources_used.= vmem=3D226376kb resources_used.walltime=3D00:10:31\\n11/04/2016 15:43:17 S= dequeuing from batch, state COMPLETE\\n11/04/2016 15:43:17 M scan_f= or_terminated: job 27.localhost task 1 terminated, sid=3D3976\\n11/04/2016 = 15:43:17 M job was terminated\\n11/04/2016 15:43:17 M obit sent to = server\\n11/04/2016 15:43:17 A user=3Daiida group=3Daiida jobname=3Daii= da-4947 queue=3Dbatch ctime=3D1478271755 qtime=3D1478271755 etime=3D1478271= 755 start=3D1478273566 owner=3Daiida@localhost exec_host=3Dlocalhost/0 Reso= urce_List.neednodes=3D1 Resource_List.nodect=3D1 Resource_List.nodes=3D1 Re= source_List.select=3D1:mpiprocs=3D1 Resource_List.walltime=3D00:10:00 sessi= on=3D3976 end=3D1478274197 Exit_status=3D271 resources_used.cput=3D00:07:02= resources_used.mem=3D82644kb resources_used.vmem=3D226376kb resources_used= .walltime=3D00:10:31\\n\\nstderr:\\n/var/spool/torque/server_priv/accountin= g/20161104: Successfully located matching job records\\n/var/spool/torque/s= erver_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 record= s\\n\\n\"}", "job_id": "27.localhost", "scheduler_state": "DONE", "parser":= "quantumespresso.basicpw", "linkname_retrieved": "retrieved", "jobresource= _params": {"num_machines": 1, "num_mpiprocs_per_machine": 1, "default_mpipr= ocs_per_machine": 1}, "remote_workdir": "/home/aiida/aiida_run/3c/1b/8f05-9= 9db-4cdf-8f97-63f94277487c", "state": "FAILED", "max_wallclock_seconds": 60= 0, "retrieve_singlefile_list": [], "scheduler_lastchecktime": "2016-11-04T1= 5:43:43.349744"}, "4681": {"is_local": false, "append_text": "", "remote_ex= ec_path": "/home/aiida/espresso-5.1/bin/pw.x", "prepend_text": "", "input_p= lugin": "quantumespresso.pw"}, "4943": {}, "4942": {"source": {"version": "= 130149", "license": "CC0", "db_uri": "http://www.crystallography.net", "uri= ": "http://www.crystallography.net/cod/1010425.cif@130149", "db_name": "Cry= stallography Open Database", "extras": {}, "source_md5": "73fd8eb98378db2c7= bbc6f620c403759", "id": "1010425"}, "formulae": ["Hf O3 Sr"], "filename": "= tmpJFTSuB", "spacegroup_numbers": [null], "md5": "73fd8eb98378db2c7bbc6f620= c403759"}, "4928": {"mesh": [4, 4, 4], "offset": [0.0, 0.0, 0.0]}, "4187": = {"element": "O", "md5": "501638753501ef6325af9037351f7734", "filename": "o_= pbesol_v1.2.uspp.F.UPF"}, "4971": {}, "4946": {"CONTROL": {"calculation": "= vc-relax", "restart_mode": "from_scratch", "max_seconds": 600, "wf_collect"= : true}, "ELECTRONS": {"conv_thr": 1e-10}, "SYSTEM": {"occupations": "smear= ing", "smearing": "mv", "degauss": 0.01, "ecutwfc": 45, "ecutrho": 360}}, "= 4770": {"element": "Hf", "md5": "a0fcf6761f844ff014da038539f495e6", "filena= me": "Hf.pbesol-spn-rrkjus_psl.0.2.UPF"}, "4974": {"array|energy_accuracy":= [3], "array|fermi_energy": [3], "array|forces": [3, 5, 3], "array|stress":= 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Dal Corso v.5.1 Author: ADC Generation date: 23Dec2014 Pseudopotential type: USPP Element: Sr Functional: PBESOL Suggested minimum cutoff for wavefunctions: 39. Ry Suggested minimum cutoff for charge density: 262. Ry The Pseudo was generated with a Scalar-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.9000 Valence configuration: nl pn l occ Rcut Rcut US E pseu 4S 1 0 2.00 1.300 1.500 -3.004168 5S 2 0 2.00 1.300 1.500 -0.259881 4P 2 1 6.00 1.400 1.600 -1.676240 5P 3 1 0.00 1.400 1.600 -0.093211 Generation configuration: 4S 1 0 2.00 1.300 1.500 -3.004205 5S 2 0 2.00 1.300 1.500 -0.259889 4P 2 1 6.00 1.400 1.600 -1.676267 5P 3 1 0.00 1.400 1.600 -0.093215 4D 3 2 0.00 1.200 1.700 0.050000 4D 3 2 0.00 1.200 1.700 1.000000 Pseudization used: troullier-martins &input title='Sr', zed=38., rel=1, config='[Kr] 5s2 5p0 4d-1', iswitch=3, dft='PBESOL' / &inputp lpaw=.false., pseudotype=3, file_pseudopw='Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.9, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.2, tm=.true. / 6 4S 1 0 2.00 0.00 1.30 1.50 0.0 5S 2 0 2.00 0.00 1.30 1.50 0.0 4P 2 1 6.00 0.00 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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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52 aiida/nodes/3c/1b/8f05-99db-4cdf-8f97-63f94277487c/path/ . . ? ? . . 53 aiida/nodes/3c/1b/8f05-99db-4cdf-8f97-63f94277487c/raw_input/ . . ? ? . . 54 aiida/nodes/3c/1b/8f05-99db-4cdf-8f97-63f94277487c/raw_input/.aiida/ . . ? ? . . 55 aiida/nodes/3c/1b/8f05-99db-4cdf-8f97-63f94277487c/raw_input/.aiida/calcinfo.json c20234bbb809628f0edea5c92f6f618f 723bdef988ad5cd94b84a1d78732cd22724990df ? ? '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "uuid": "3c1b8f05-99db-4cdf-8f97-63f94277487c", "remote_symlink_list": [], "local_copy_list": [["/home/aiida/.aiida/repository/repository/node/1b/bb/b79d-a2b9-4bef-a939-a996bb41bd78/path/Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF", "./pseudo/Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF"], ["/home/aiida/.aiida/repository/repository/node/83/c8/2042-d581-491f-b242-5d2ec0ea4aa6/path/Hf.pbesol-spn-rrkjus_psl.0.2.UPF", "./pseudo/Hf.pbesol-spn-rrkjus_psl.0.2.UPF"], ["/home/aiida/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "cmdline_params": ["-in", "aiida.in"], "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "remote_copy_list": []}' . 56 aiida/nodes/3c/1b/8f05-99db-4cdf-8f97-63f94277487c/raw_input/.aiida/job_tmpl.json 286386a727c19734271bd70fbe7cc3f9 63053dfc55a0972b3f7b9ceaf506894080960467 ? ? '{"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-4947"}' . 57 aiida/nodes/3c/1b/8f05-99db-4cdf-8f97-63f94277487c/raw_input/_aiidasubmit.sh 19ee26b6e5f1078c9721e69bc2c51043 b3e35793d60e9a2bffd0ce96c11997cc3dbd34fa ? ? ;#!/bin/bash #PBS -r n #PBS -m n #PBS -N aiida-4947 #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' ; . 58 aiida/nodes/3c/1b/8f05-99db-4cdf-8f97-63f94277487c/raw_input/aiida.in 78fd6d3b79039419ff5490c5fe05691e 3097666935ea649e4b3ed54f16b6af8246df6911 ? ? ;&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 Hf 178.49 Hf.pbesol-spn-rrkjus_psl.0.2.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Hf 2.0345000000 2.0345000000 2.0345000000 O 2.0345000000 2.0345000000 0.0000000000 O 2.0345000000 0.0000000000 2.0345000000 O 0.0000000000 2.0345000000 2.0345000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 4.0690000000 0.0000000000 0.0000000000 0.0000000000 4.0690000000 0.0000000000 0.0000000000 0.0000000000 4.0690000000 ; . 59 aiida/nodes/3c/1b/8f05-99db-4cdf-8f97-63f94277487c/raw_input/out/ . . ? ? . . 60 aiida/nodes/3c/1b/8f05-99db-4cdf-8f97-63f94277487c/raw_input/pseudo/ . . ? ? . . 61 aiida/nodes/48/ . . ? ? . . 62 aiida/nodes/48/73/ . . ? ? . . 63 aiida/nodes/48/73/e047-3cf3-4f67-b875-10bf1d0741aa/ . . ? ? . . 64 aiida/nodes/48/73/e047-3cf3-4f67-b875-10bf1d0741aa/path/ . . ? ? . . 65 aiida/nodes/52/ . . ? ? . . 66 aiida/nodes/52/e1/ . . ? ? . . 67 aiida/nodes/52/e1/3d45-3a2e-4bc2-b534-a220d2163361/ . . ? ? . . 68 aiida/nodes/52/e1/3d45-3a2e-4bc2-b534-a220d2163361/path/ . . ? ? . . 69 aiida/nodes/52/e1/3d45-3a2e-4bc2-b534-a220d2163361/path/_scheduler-stderr.txt 82ff8a88fb65f6e4f827bb27627400ad 3a972c5c0672849469a8f455b007702126b74a7c ? ? ;=>> PBS: job killed: walltime 629 exceeded limit 600 mpirun: killing job... ; . 70 aiida/nodes/52/e1/3d45-3a2e-4bc2-b534-a220d2163361/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 71 aiida/nodes/52/e1/3d45-3a2e-4bc2-b534-a220d2163361/path/aiida.out ef81f0987339440fa178b5b02e9c44f3 4feb8277347426d86653c9fd9399f26e266c2bcb ? ? ; Program PWSCF v.5.1 starts on 4Nov2016 at 16:32:46 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 1693 853 261 52515 18613 3119 bravais-lattice index = 0 lattice parameter (alat) = 7.6893 a.u. unit-cell volume = 454.6317 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 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 = PBESOL ( 1 4 10 8 0) nstep = 50 celldm(1)= 7.689296 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 Hf read from file: ./pseudo/Hf.pbesol-spn-rrkjus_psl.0.2.UPF MD5 check sum: a0fcf6761f844ff014da038539f495e6 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 10551 Using radial grid of 1271 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75715fe6d3c8d996864f4ed512eac87f Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 1221 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 52515 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 18613 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 2360, 24) NL pseudopotentials 2.70 Mb ( 2360, 75) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.40 Mb ( 52515) G-vector shells 0.40 Mb ( 52515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.46 Mb ( 2360, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 75, 24) Arrays for rho mixing 13.50 Mb ( 110592, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 39.99116, renormalised to 40.00000 Starting wfc are 33 randomized atomic wfcs total cpu time spent up to now is 33.9 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 41.2 secs total energy = -273.63197671 Ry Harris-Foulkes estimate = -274.69250130 Ry estimated scf accuracy < 1.38800915 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 4.2 total cpu time spent up to now is 49.0 secs total energy = -273.76599835 Ry Harris-Foulkes estimate = -274.95837637 Ry estimated scf accuracy < 2.77899873 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 3.1 total cpu time spent up to now is 56.8 secs total energy = -274.32398230 Ry Harris-Foulkes estimate = -274.33031519 Ry estimated scf accuracy < 0.01648022 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 4.2 total cpu time spent up to now is 64.9 secs total energy = -274.32869533 Ry Harris-Foulkes estimate = -274.32888389 Ry estimated scf accuracy < 0.00053133 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 5.4 total cpu time spent up to now is 72.4 secs total energy = -274.32879025 Ry Harris-Foulkes estimate = -274.32884103 Ry estimated scf accuracy < 0.00010276 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 79.6 secs total energy = -274.32880509 Ry Harris-Foulkes estimate = -274.32880535 Ry estimated scf accuracy < 0.00000114 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 3.1 total cpu time spent up to now is 88.2 secs total energy = -274.32880569 Ry Harris-Foulkes estimate = -274.32880592 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-10, avg # of iterations = 2.8 total cpu time spent up to now is 96.6 secs total energy = -274.32880579 Ry Harris-Foulkes estimate = -274.32880583 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.5 total cpu time spent up to now is 103.2 secs total energy = -274.32880580 Ry Harris-Foulkes estimate = -274.32880580 Ry estimated scf accuracy < 3.4E-10 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-13, avg # of iterations = 3.3 total cpu time spent up to now is 111.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev): -49.8182 -23.4224 -18.6968 -18.6968 -18.6968 -7.3137 -6.5969 -6.5969 -5.4116 -5.4116 -5.4116 7.6198 7.6198 7.6198 8.5632 8.5632 8.5632 9.3700 9.3700 9.3700 13.4012 13.4012 13.4012 14.4178 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 1.0058 1.0058 1.0058 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 2308 PWs) bands (ev): -49.8179 -23.4173 -18.7864 -18.6935 -18.6935 -7.3844 -6.5824 -6.2289 -5.4005 -5.4005 -5.1413 6.7227 7.5139 7.5139 7.9612 8.0372 8.0372 8.1790 9.2430 9.2430 13.6649 14.7673 14.7673 15.3567 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 1.0001 1.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2360 PWs) bands (ev): -49.8177 -23.4123 -18.8730 -18.6903 -18.6903 -7.5390 -6.5678 -5.6442 -5.3894 -5.3894 -4.9292 5.4255 7.3185 7.4655 7.4655 7.5494 7.5494 7.8525 9.1786 9.1786 14.0103 16.2492 16.4324 16.4325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2318 PWs) bands (ev): -49.8176 -23.4114 -18.7862 -18.7836 -18.6903 -7.2040 -6.3846 -6.3151 -5.3859 -5.1958 -5.0998 6.3158 6.8828 6.8951 7.3670 7.6724 7.9943 8.3197 8.9521 9.0179 14.9622 14.9663 15.1248 16.2895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2324 PWs) bands (ev): -49.8173 -23.4054 -18.8729 -18.7833 -18.6871 -7.1945 -6.3557 -6.0404 -5.3711 -5.0261 -4.9693 5.4015 5.8922 6.8005 7.2480 7.3034 7.8811 8.2202 8.9092 9.0678 15.2137 16.2290 16.3527 17.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2296 PWs) bands (ev): -49.8170 -23.3986 -18.8729 -18.8729 -18.6838 -6.8282 -6.2561 -6.2561 -5.3527 -4.8415 -4.8415 5.2105 5.2602 5.5986 7.0449 7.0449 8.1450 8.1450 8.7667 9.5631 16.3463 16.3463 16.5396 16.7678 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 1.0754 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 2313 PWs) bands (ev): -49.8173 -23.4054 -18.7824 -18.7824 -18.7818 -6.8751 -6.2731 -6.2731 -5.3231 -5.3231 -5.0346 6.0916 6.7542 6.7542 7.0012 7.0012 7.0342 8.7686 8.7686 9.0701 15.3341 15.3341 15.7355 16.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2332 PWs) bands (ev): -49.8170 -23.3994 -18.8709 -18.7805 -18.7786 -6.7807 -6.1185 -6.0319 -5.4938 -5.1091 -5.0105 5.3958 5.9304 6.3830 6.5662 6.9562 7.1289 8.7667 8.9109 9.1719 15.7229 16.1452 16.6863 17.0959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2324 PWs) bands (ev): -49.8167 -23.3933 -18.8687 -18.8687 -18.7759 -6.2624 -6.0763 -6.0763 -5.4773 -5.0804 -5.0804 5.2276 5.6075 5.6325 6.3823 6.3823 6.9964 9.0327 9.0327 9.6009 16.2361 16.3445 16.3445 17.3651 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 1.0165 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2320 PWs) bands (ev): -49.8164 -23.3879 -18.8645 -18.8645 -18.8645 -5.6183 -5.6183 -5.6183 -5.5969 -5.5969 -5.5969 5.0945 5.6165 5.6165 6.0159 6.0159 6.0159 9.6395 9.6395 9.6395 15.9251 15.9251 15.9251 18.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8856 0.8856 0.8856 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7326 ev ! total energy = -274.32880580 Ry Harris-Foulkes estimate = -274.32880580 Ry estimated scf accuracy < 6.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -59.61968813 Ry hartree contribution = 51.61552619 Ry xc contribution = -62.38322243 Ry ewald contribution = -203.94176242 Ry smearing contrib. (-TS) = 0.00034099 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 28.60 0.00019441 0.00000000 0.00000000 28.60 0.00 0.00 0.00000000 0.00019441 0.00000000 0.00 28.60 0.00 0.00000000 0.00000000 0.00019441 0.00 0.00 28.60 kinetic stress (kbar) 23681.18 0.00 0.00 0.00 23681.18 0.00 0.00 0.00 23681.18 local stress (kbar) 682.42 0.00 -0.00 0.00 682.42 0.00 -0.00 0.00 682.42 nonloc. stress (kbar) -2670.26 0.00 0.00 0.00 -2670.26 0.00 0.00 0.00 -2670.26 hartree stress (kbar) 5567.07 -0.00 -0.00 -0.00 5567.07 -0.00 -0.00 -0.00 5567.07 exc-cor stress (kbar) 1354.49 0.00 0.00 0.00 1354.49 0.00 0.00 0.00 1354.49 corecor stress (kbar) -6589.83 0.00 0.00 0.00 -6589.83 -0.00 0.00 -0.00 -6589.83 ewald stress (kbar) -21996.46 -0.00 -0.00 -0.00 -21996.46 -0.00 -0.00 -0.00 -21996.46 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 = -274.3288058036 Ry new trust radius = 0.0207264036 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 461.29289 a.u.^3 ( 68.35655 Ang^3 ) CELL_PARAMETERS (angstrom) 4.088776608 0.000000000 0.000000000 0.000000000 4.088776608 0.000000000 0.000000000 0.000000000 4.088776608 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.044388304 2.044388304 2.044388304 O 2.044388304 2.044388304 0.000000000 O 2.044388304 0.000000000 2.044388304 O 0.000000000 2.044388304 2.044388304 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 40.57749, renormalised to 40.00000 total cpu time spent up to now is 224.6 secs per-process dynamical memory: 43.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.7 total cpu time spent up to now is 236.5 secs total energy = -274.30048693 Ry Harris-Foulkes estimate = -273.66625254 Ry estimated scf accuracy < 0.02159176 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 4.8 total cpu time spent up to now is 246.0 secs total energy = -274.32341375 Ry Harris-Foulkes estimate = -274.35746786 Ry estimated scf accuracy < 0.10527054 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 3.2 total cpu time spent up to now is 252.7 secs total energy = -274.33073004 Ry Harris-Foulkes estimate = -274.33290297 Ry estimated scf accuracy < 0.01063214 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 2.4 total cpu time spent up to now is 259.0 secs total energy = -274.33011441 Ry Harris-Foulkes estimate = -274.33073758 Ry estimated scf accuracy < 0.00489138 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.3 total cpu time spent up to now is 266.3 secs total energy = -274.32988638 Ry Harris-Foulkes estimate = -274.33021886 Ry estimated scf accuracy < 0.00279502 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-06, avg # of iterations = 1.2 total cpu time spent up to now is 273.0 secs total energy = -274.32932234 Ry Harris-Foulkes estimate = -274.32992857 Ry estimated scf accuracy < 0.00170991 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 3.2 total cpu time spent up to now is 280.5 secs total energy = -274.32976844 Ry Harris-Foulkes estimate = -274.32980080 Ry estimated scf accuracy < 0.00009861 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-07, avg # of iterations = 2.8 total cpu time spent up to now is 288.0 secs total energy = -274.32978203 Ry Harris-Foulkes estimate = -274.32978109 Ry estimated scf accuracy < 0.00001145 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.8 total cpu time spent up to now is 294.0 secs total energy = -274.32978311 Ry Harris-Foulkes estimate = -274.32978242 Ry estimated scf accuracy < 0.00001531 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.3 total cpu time spent up to now is 300.4 secs total energy = -274.32977484 Ry Harris-Foulkes estimate = -274.32978337 Ry estimated scf accuracy < 0.00001988 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 2.2 total cpu time spent up to now is 308.4 secs total energy = -274.32977786 Ry Harris-Foulkes estimate = -274.32977793 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 315.7 secs total energy = -274.32977796 Ry Harris-Foulkes estimate = -274.32977796 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-11, avg # of iterations = 1.0 total cpu time spent up to now is 322.6 secs total energy = -274.32977795 Ry Harris-Foulkes estimate = -274.32977796 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-11, avg # of iterations = 2.4 total cpu time spent up to now is 329.8 secs total energy = -274.32977795 Ry Harris-Foulkes estimate = -274.32977795 Ry estimated scf accuracy < 3.3E-09 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-12, avg # of iterations = 2.1 total cpu time spent up to now is 336.2 secs total energy = -274.32977795 Ry Harris-Foulkes estimate = -274.32977795 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-12, avg # of iterations = 2.0 total cpu time spent up to now is 343.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev): -50.1086 -23.6632 -18.9601 -18.9601 -18.9601 -7.4585 -6.7481 -6.7481 -5.6480 -5.6480 -5.6480 7.4231 7.4231 7.4231 8.3939 8.3939 8.3939 9.1573 9.1573 9.1573 13.1852 13.1852 13.1852 14.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2488 ( 2308 PWs) bands (ev): -50.1083 -23.6584 -19.0434 -18.9570 -18.9570 -7.5279 -6.7343 -6.4032 -5.6374 -5.6374 -5.3813 6.5343 7.3293 7.3293 7.7842 7.8743 7.8743 8.0195 9.0292 9.0292 13.4421 14.5223 14.5223 15.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4976 ( 2360 PWs) bands (ev): -50.1081 -23.6537 -19.1242 -18.9541 -18.9541 -7.6784 -6.7204 -5.8481 -5.6268 -5.6268 -5.1749 5.2710 7.1529 7.3085 7.3085 7.3734 7.3734 7.7007 8.9635 8.9635 13.7769 15.9869 16.1429 16.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2488 0.2488 ( 2318 PWs) bands (ev): -50.1080 -23.6529 -19.0431 -19.0408 -18.9540 -7.3535 -6.5618 -6.4831 -5.6236 -5.4290 -5.3420 6.1569 6.7065 6.7094 7.1958 7.5201 7.8259 8.1450 8.7728 8.7977 14.7122 14.7147 14.8918 15.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2488-0.4976 ( 2324 PWs) bands (ev): -50.1077 -23.6474 -19.1240 -19.0404 -18.9511 -7.3443 -6.5241 -6.2431 -5.6098 -5.2630 -5.2107 5.2458 5.7591 6.6144 7.0989 7.1467 7.7133 8.0471 8.6847 8.8869 14.9539 15.9797 16.0688 16.7404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4976-0.4976 ( 2296 PWs) bands (ev): -50.1074 -23.6411 -19.1238 -19.1238 -18.9480 -6.9771 -6.4533 -6.4533 -5.5926 -5.0824 -5.0824 5.0470 5.1384 5.4551 6.9029 6.9029 7.9689 7.9689 8.5348 9.3738 16.0615 16.0615 16.2731 16.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2488 0.2488 0.2488 ( 2313 PWs) bands (ev): -50.1077 -23.6474 -19.0396 -19.0396 -19.0391 -7.0412 -6.4510 -6.4510 -5.5540 -5.5540 -5.2782 5.9389 6.5939 6.5939 6.8289 6.8289 6.8386 8.5908 8.5908 8.8909 15.0913 15.0913 15.4600 16.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2488 0.2488-0.4976 ( 2332 PWs) bands (ev): -50.1075 -23.6418 -19.1221 -19.0378 -19.0362 -6.9491 -6.2946 -6.2348 -5.7251 -5.3451 -5.2485 5.2385 5.7956 6.2377 6.4008 6.7724 6.9476 8.5918 8.7296 8.9912 15.4563 15.8848 16.4251 16.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2488-0.4976-0.4976 ( 2324 PWs) bands (ev): -50.1072 -23.6362 -19.1200 -19.1200 -19.0336 -6.4360 -6.2779 -6.2779 -5.7097 -5.3125 -5.3125 5.0608 5.4638 5.4979 6.2357 6.2357 6.8053 8.8516 8.8516 9.4106 15.9839 16.0771 16.0771 17.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4976-0.4976-0.4976 ( 2320 PWs) bands (ev): -50.1070 -23.6312 -19.1162 -19.1162 -19.1162 -5.8223 -5.8223 -5.8223 -5.8223 -5.8223 -5.8223 4.9188 5.4725 5.4725 5.8687 5.8687 5.8687 9.4483 9.4483 9.4483 15.6814 15.6814 15.6814 17.8250 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 the Fermi energy is 11.6773 ev ! total energy = -274.32977795 Ry Harris-Foulkes estimate = -274.32977795 Ry estimated scf accuracy < 2.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -61.03147790 Ry hartree contribution = 51.98672374 Ry xc contribution = -62.32968757 Ry ewald contribution = -202.95533622 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 2.27 0.00001545 0.00000000 0.00000000 2.27 0.00 0.00 0.00000000 0.00001545 0.00000000 0.00 2.27 0.00 0.00000000 0.00000000 0.00001545 0.00 0.00 2.27 kinetic stress (kbar) 23304.41 0.00 0.00 0.00 23304.41 0.00 0.00 0.00 23304.41 local stress (kbar) 523.19 -0.00 -0.00 -0.00 523.19 0.00 -0.00 0.00 523.19 nonloc. stress (kbar) -2623.54 0.00 0.00 0.00 -2623.54 0.00 0.00 0.00 -2623.54 hartree stress (kbar) 5526.14 -0.00 0.00 -0.00 5526.14 -0.00 0.00 -0.00 5526.14 exc-cor stress (kbar) 1339.36 -0.00 0.00 -0.00 1339.36 0.00 0.00 0.00 1339.36 corecor stress (kbar) -6493.32 -0.00 -0.00 -0.00 -6493.32 0.00 -0.00 0.00 -6493.32 ewald stress (kbar) -21573.97 0.00 -0.00 0.00 -21573.97 -0.00 -0.00 -0.00 -21573.97 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 = -274.3288058036 Ry enthalpy new = -274.3297779524 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0018128130 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 461.87716 a.u.^3 ( 68.44313 Ang^3 ) CELL_PARAMETERS (angstrom) 4.090502160 0.000000000 0.000000000 0.000000000 4.090502160 0.000000000 0.000000000 0.000000000 4.090502160 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.045251080 2.045251080 2.045251080 O 2.045251080 2.045251080 0.000000000 O 2.045251080 0.000000000 2.045251080 O 0.000000000 2.045251080 2.045251080 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 40.05059, renormalised to 40.00000 total cpu time spent up to now is 456.6 secs per-process dynamical memory: 43.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.5 total cpu time spent up to now is 463.8 secs total energy = -274.32928092 Ry Harris-Foulkes estimate = -274.27107722 Ry estimated scf accuracy < 0.00016414 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 4.0 total cpu time spent up to now is 473.3 secs total energy = -274.32945169 Ry Harris-Foulkes estimate = -274.32971246 Ry estimated scf accuracy < 0.00081041 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 2.9 total cpu time spent up to now is 481.3 secs total energy = -274.32978945 Ry Harris-Foulkes estimate = -274.32980559 Ry estimated scf accuracy < 0.00007874 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 487.7 secs total energy = -274.32978594 Ry Harris-Foulkes estimate = -274.32979151 Ry estimated scf accuracy < 0.00003641 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-08, avg # of iterations = 1.5 total cpu time spent up to now is 493.2 secs total energy = -274.32978602 Ry Harris-Foulkes estimate = -274.32978704 Ry estimated scf accuracy < 0.00001726 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 498.8 secs total energy = -274.32978160 Ry Harris-Foulkes estimate = -274.32978618 Ry estimated scf accuracy < 0.00001376 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 506.0 secs total energy = -274.32978224 Ry Harris-Foulkes estimate = -274.32978286 Ry estimated scf accuracy < 0.00000132 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 2.9 total cpu time spent up to now is 513.6 secs total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-11, avg # of iterations = 2.8 total cpu time spent up to now is 520.2 secs total energy = -274.32978256 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 4.5E-09 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.9 total cpu time spent up to now is 528.5 secs total energy = -274.32978254 Ry Harris-Foulkes estimate = -274.32978257 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.9 total cpu time spent up to now is 537.9 secs total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 4.7E-10 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-12, avg # of iterations = 2.0 total cpu time spent up to now is 544.5 secs total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 6.2E-11 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-13, avg # of iterations = 2.2 total cpu time spent up to now is 550.6 secs total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 2.0E-11 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.9 total cpu time spent up to now is 556.4 secs total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 1.4E-12 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 562.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev): -50.1337 -23.6840 -18.9828 -18.9828 -18.9828 -7.4710 -6.7612 -6.7612 -5.6684 -5.6684 -5.6684 7.4061 7.4061 7.4061 8.3792 8.3792 8.3792 9.1390 9.1390 9.1390 13.1665 13.1665 13.1665 14.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2487 ( 2308 PWs) bands (ev): -50.1334 -23.6793 -19.0657 -18.9798 -18.9798 -7.5403 -6.7474 -6.4183 -5.6579 -5.6579 -5.4021 6.5181 7.3134 7.3134 7.7689 7.8603 7.8603 8.0057 9.0108 9.0108 13.4228 14.5011 14.5011 15.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4974 ( 2360 PWs) bands (ev): -50.1332 -23.6746 -19.1460 -18.9769 -18.9769 -7.6905 -6.7335 -5.8656 -5.6474 -5.6474 -5.1961 5.2577 7.1386 7.2950 7.2950 7.3582 7.3582 7.6876 8.9450 8.9450 13.7567 15.9643 16.1179 16.1179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2487 0.2487 ( 2318 PWs) bands (ev): -50.1331 -23.6738 -19.0654 -19.0631 -18.9769 -7.3664 -6.5771 -6.4976 -5.6442 -5.4491 -5.3630 6.1432 6.6914 6.6935 7.1810 7.5069 7.8113 8.1299 8.7573 8.7788 14.6906 14.6929 14.8716 15.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2487-0.4974 ( 2324 PWs) bands (ev): -50.1329 -23.6684 -19.1458 -19.0627 -18.9739 -7.3572 -6.5386 -6.2606 -5.6304 -5.2835 -5.2315 5.2323 5.7476 6.5984 7.0860 7.1332 7.6989 8.0322 8.6654 8.8713 14.9314 15.9581 16.0443 16.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4974-0.4974 ( 2296 PWs) bands (ev): -50.1325 -23.6621 -19.1456 -19.1456 -18.9709 -6.9900 -6.4703 -6.4703 -5.6133 -5.1032 -5.1032 5.0330 5.1278 5.4427 6.8906 6.8906 7.9537 7.9537 8.5149 9.3574 16.0368 16.0368 16.2500 16.4988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2487 0.2487 0.2487 ( 2313 PWs) bands (ev): -50.1328 -23.6683 -19.0619 -19.0619 -19.0614 -7.0556 -6.4664 -6.4664 -5.5740 -5.5740 -5.2993 5.9257 6.5799 6.5799 6.8142 6.8142 6.8218 8.5754 8.5754 8.8754 15.0703 15.0703 15.4362 16.1635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2487 0.2487-0.4974 ( 2332 PWs) bands (ev): -50.1326 -23.6628 -19.1439 -19.0601 -19.0585 -6.9637 -6.3097 -6.2523 -5.7451 -5.3655 -5.2690 5.2249 5.7839 6.2252 6.3865 6.7566 6.9321 8.5767 8.7139 8.9755 15.4332 15.8623 16.4024 16.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2487-0.4974-0.4974 ( 2324 PWs) bands (ev): -50.1323 -23.6572 -19.1418 -19.1418 -19.0559 -6.4510 -6.2953 -6.2953 -5.7298 -5.3326 -5.3326 5.0465 5.4514 5.4863 6.2231 6.2231 6.7889 8.8359 8.8359 9.3942 15.9621 16.0540 16.0540 17.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4974-0.4974-0.4974 ( 2320 PWs) bands (ev): -50.1321 -23.6523 -19.1380 -19.1380 -19.1380 -5.8418 -5.8418 -5.8418 -5.8399 -5.8399 -5.8399 4.9037 5.4601 5.4601 5.8560 5.8560 5.8560 9.4318 9.4318 9.4318 15.6604 15.6604 15.6604 17.7966 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 the Fermi energy is 11.6492 ev ! total energy = -274.32978255 Ry Harris-Foulkes estimate = -274.32978255 Ry estimated scf accuracy < 1.8E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -61.15406597 Ry hartree contribution = 52.01906675 Ry xc contribution = -62.32506251 Ry ewald contribution = -202.86972083 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... ; . 72 aiida/nodes/52/e1/3d45-3a2e-4bc2-b534-a220d2163361/path/data-file.xml a6c05c26c0bec13919bc4c29f8dc6e30 ffda131979a82b5f45ee360b1ea51a163f3814ec ? ? ;
F T F F None free 7.689295634711682E+000 7.689295634711682E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.729928828730270E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.729928828730270E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.729928828730270E+000 9.947433935138491E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.947433935138491E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.947433935138491E-001 1.200000000000000E+000 5 3 Hf 1.784900000000000E+002 Hf.pbesol-spn-rrkjus_psl.0.2.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sr 8.762000000000000E+001 Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 2.250000000000000E+001 1.800000000000000E+002 2360 F 52515 18613 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 PBESOL F 0 T -1 5.000000000000000E-003 F F 10 0.000000000000000E+000 1 1 1 1 1 1 1 1 10 1 F 33 24 4.000000000000000E+001 4.291326929797704E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3.125000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.487907991683886E-001 1.875000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 -4.975815983367771E-001 9.375000000000000E-002 0.000000000000000E+000 2.487907991683886E-001 2.487907991683886E-001 3.750000000000000E-001 0.000000000000000E+000 2.487907991683886E-001 -4.975815983367771E-001 3.750000000000000E-001 0.000000000000000E+000 -4.975815983367771E-001 -4.975815983367771E-001 9.375000000000000E-002 2.487907991683886E-001 2.487907991683886E-001 2.487907991683886E-001 2.500000000000000E-001 2.487907991683886E-001 2.487907991683886E-001 -4.975815983367771E-001 3.750000000000000E-001 2.487907991683886E-001 -4.975815983367771E-001 -4.975815983367771E-001 1.875000000000000E-001 -4.975815983367771E-001 -4.975815983367771E-001 -4.975815983367771E-001 3.125000000000000E-002 2360 2325 2308 2360 2318 2324 2296 2313 2332 2324 2320 ; . 73 aiida/nodes/7d/ . . ? ? . . 74 aiida/nodes/7d/31/ . . ? ? . . 75 aiida/nodes/7d/31/5fa6-aa44-462c-8e9e-066570797d15/ . . ? ? . . 76 aiida/nodes/7d/31/5fa6-aa44-462c-8e9e-066570797d15/path/ . . ? ? . . 77 aiida/nodes/83/ . . ? ? . . 78 aiida/nodes/83/c8/ . . ? ? . . 79 aiida/nodes/83/c8/2042-d581-491f-b242-5d2ec0ea4aa6/ . . ? ? . . 80 aiida/nodes/83/c8/2042-d581-491f-b242-5d2ec0ea4aa6/path/ . . ? ? . . 81 aiida/nodes/83/c8/2042-d581-491f-b242-5d2ec0ea4aa6/path/Hf.pbesol-spn-rrkjus_psl.0.2.UPF a0fcf6761f844ff014da038539f495e6 f987161c51e34a8053094414e4e66d93e09d0c93 ? ? ; Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 10551 Author: ADC Generation date: 24Oct2013 Pseudopotential type: USPP Element: Hf Functional: PBESOL Suggested minimum cutoff for wavefunctions: 43. Ry Suggested minimum cutoff for charge density: 311. Ry The Pseudo was generated with a Scalar-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.5000 Valence configuration: nl pn l occ Rcut Rcut US E pseu 5S 1 0 2.00 1.500 1.600 -4.927361 6S 2 0 2.00 1.100 1.600 -0.377094 5P 2 1 6.00 1.500 1.600 -2.615730 6P 3 1 0.00 1.300 1.600 -0.100691 5D 3 2 2.00 1.600 1.700 -0.199466 Generation configuration: 5S 1 0 2.00 1.500 1.600 -4.927412 6S 2 0 2.00 1.100 1.600 -0.377098 5P 2 1 6.00 1.500 1.600 -2.615770 6P 3 1 0.00 1.300 1.600 -0.100693 5D 3 2 2.00 1.600 1.700 -0.199480 5D 3 2 -2.00 1.600 1.700 0.300000 Pseudization used: troullier-martins &input title='Hf d', zed=72.0, rel=1, config='[Xe] 4f14 5d2.0 6s2 6p0', iswitch=3, dft='PBESOL' / &inputp pseudotype=3, file_pseudopw='Hf.pbesol-spn-rrkjus_psl.0.2.UPF', author='ADC', lloc=-1, rcloc=2.5, which_augfun='PSQ', rmatch_augfun=1.1, nlcc=.true., rcore=1.2, tm=.true. / 6 5S 1 0 2.00 0.00 1.50 1.60 0.0 6S 2 0 2.00 0.00 1.10 1.60 0.0 5P 2 1 6.00 0.00 1.50 1.60 0.0 6P 3 1 0.00 0.00 1.30 1.60 0.0 5D 3 2 2.00 0.00 1.60 1.70 0.0 5D 3 2 -2.00 0.30 1.60 1.70 0.0 1.266502729936828E-005 1.282433373151420E-005 1.298564399189697E-005 1.314898328557297E-005 1.331437713463916E-005 1.348185138222096E-005 1.365143219651026E-005 1.382314607485432E-005 1.399701984789598E-005 1.417308068376604E-005 1.435135609232829E-005 1.453187392947804E-005 1.471466240149459E-005 1.489975006944857E-005 1.508716585366469E-005 1.527693903824053E-005 1.546909927562227E-005 1.566367659123795E-005 1.586070138818899E-005 1.606020445200080E-005 1.626221695543298E-005 1.646677046335018E-005 1.667389693765418E-005 1.688362874227798E-005 1.709599864824279E-005 1.731103983877847E-005 1.752878591450853E-005 1.774927089870034E-005 1.797252924258122E-005 1.819859583072167E-005 1.842750598648599E-005 1.865929547755176E-005 1.889400052149853E-005 1.913165779146690E-005 1.937230442188887E-005 1.961597801429002E-005 1.986271664316492E-005 2.011255886192633E-005 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