#------------------------------------------------------------------------------ #$Date: 2016-11-07 13:47:40 +0200 (Mon, 07 Nov 2016) $ #$Revision: 1596 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000005.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_10000005 loop_ _publ_author_name 'Andrius Merkys' _publ_section_title ; Relaxation of COD entry 1010424 using Quantum ESPRESSO and SSSP ; _journal_name_full 'Personal communication to TCOD' _journal_year 2016 _chemical_formula_sum 'O3 Sr Zr' _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 4.13052913133 _cell_length_b 4.13052913133 _cell_length_c 4.13052913133 _cod_data_source_file deposit.cif _cod_data_source_block 10000005 _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 10000005 _tcod_software_executable_path /home/aiida/espresso-5.1/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -3628.68738554 _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 10.0244161938 _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 Zr1 0.5 0.5 0.5 Zr 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' 04c5409f-b732-48fd-90af-c32facc2d783 ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' affb8901-6689-4bdd-8b31-500f522f377f ; ; ; ; ;=>> PBS: job killed: walltime 609 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 a0017f28c3a0e2a5d7cb5749d932172e 459c2ee7a65bfec51eef051464752c2195194c5b ? 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('b05e1c72-caf2-469a-b90a-616962cf3cd2'), parameters=load_node('d8e887a6-5fcf-44ee-af67-6e2bff84d9de') )[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 6efdde568d41ee4f17b7e1fc8bf93f30 9ccebed6e0ce109665e1fe82993f12ae7a1847ca ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "uuid": "affb8901-6689-4bdd-8b31-500f522f377f", "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/ab/6a/55cf-c5ad-4451-bcd3-01da65d7fc49/path/zr_pbesol_v1.uspp.F.UPF", "./pseudo/zr_pbesol_v1.uspp.F.UPF"], ["/home/aiida/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "cmdline_params": ["-in", "aiida.in"], "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "remote_copy_list": []}' . 6 1/.aiida/job_tmpl.json 0e3f55098c67d268764db30cfb2aa0de 7223c9926b463520367f4578a77d64f161fa1645 ? 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-4941"}' . 7 1/_aiidasubmit.sh 2ae312e2ace7ddcaadab712af611026d 0a74be9925e6a7cbb81ab954d9f9f867478c32e7 ? script ;#!/bin/bash #PBS -r n #PBS -m n #PBS -N aiida-4941 #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 4871e41752a8db5a65ebae8ba586312b ec3ff13a20521d9c64ff88f98d50847cc6b80cb0 ? 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 O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF Zr 91.224 zr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Zr 2.0445000000 2.0445000000 2.0445000000 O 2.0445000000 2.0445000000 0.0000000000 O 2.0445000000 0.0000000000 2.0445000000 O 0.0000000000 2.0445000000 2.0445000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 4.0890000000 0.0000000000 0.0000000000 0.0000000000 4.0890000000 0.0000000000 0.0000000000 0.0000000000 4.0890000000 ; . 9 1/out/ . . ? input . . 10 1/pseudo/ . . ? input . . 11 1/aiida.out 4e8be3a72de9ef1ea654207194a3c341 92b1996359b9f740916d3730bc38b9095cba56af ? output ; Program PWSCF v.5.1 starts on 4Nov2016 at 16:22:37 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 1709 861 261 52971 18853 3191 bravais-lattice index = 0 lattice parameter (alat) = 7.7271 a.u. unit-cell volume = 461.3685 (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 = SLA PW PSX PSC ( 1 4 10 8 0) nstep = 50 celldm(1)= 7.727090 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 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. # 2 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 PseudoPot. # 3 for Zr read from file: ./pseudo/zr_pbesol_v1.uspp.F.UPF MD5 check sum: f29f2a20533738a515abe666fee35838 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 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 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Zr 12.00 91.22400 Zr( 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 Zr 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 Zr 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: 52971 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 18853 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 2373, 24) NL pseudopotentials 2.72 Mb ( 2373, 75) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.40 Mb ( 52971) G-vector shells 0.40 Mb ( 52971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.48 Mb ( 2373, 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= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.060782 starting charge 39.99095, renormalised to 40.00000 negative rho (up, down): 6.080E-02 0.000E+00 Starting wfc are 33 randomized atomic wfcs total cpu time spent up to now is 29.9 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 6.464E-02 0.000E+00 total cpu time spent up to now is 37.4 secs total energy = -265.95554412 Ry Harris-Foulkes estimate = -267.08223900 Ry estimated scf accuracy < 1.46759460 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 3.8 negative rho (up, down): 6.456E-02 0.000E+00 total cpu time spent up to now is 44.3 secs total energy = -265.89426291 Ry Harris-Foulkes estimate = -267.43526002 Ry estimated scf accuracy < 3.81114481 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 2.9 negative rho (up, down): 6.512E-02 0.000E+00 total cpu time spent up to now is 52.3 secs total energy = -266.69543876 Ry Harris-Foulkes estimate = -266.71247727 Ry estimated scf accuracy < 0.04712351 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 3.3 negative rho (up, down): 6.646E-02 0.000E+00 total cpu time spent up to now is 58.9 secs total energy = -266.69924421 Ry Harris-Foulkes estimate = -266.70292702 Ry estimated scf accuracy < 0.00828454 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 3.3 negative rho (up, down): 6.652E-02 0.000E+00 total cpu time spent up to now is 67.5 secs total energy = -266.70103644 Ry Harris-Foulkes estimate = -266.70126628 Ry estimated scf accuracy < 0.00052305 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 3.6 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 73.8 secs total energy = -266.70111071 Ry Harris-Foulkes estimate = -266.70111756 Ry estimated scf accuracy < 0.00001277 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 3.0 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 82.2 secs total energy = -266.70111468 Ry Harris-Foulkes estimate = -266.70111482 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-10, avg # of iterations = 2.2 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 89.0 secs total energy = -266.70111475 Ry Harris-Foulkes estimate = -266.70111478 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.1 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 97.5 secs total energy = -266.70111476 Ry Harris-Foulkes estimate = -266.70111476 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-12, avg # of iterations = 2.5 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 103.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -36.9578 -23.6124 -15.2774 -15.2774 -15.2774 -7.0507 -6.6493 -6.6493 -5.5938 -5.5938 -5.5938 7.7262 7.7262 7.7262 8.4469 8.4469 8.4469 9.3052 9.3052 9.3052 12.8900 12.8900 12.8900 14.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 2324 PWs) bands (ev): -36.9556 -23.6076 -15.4554 -15.2719 -15.2719 -7.2177 -6.6354 -6.1104 -5.5851 -5.5851 -5.3003 6.9146 7.5588 7.5588 7.8574 7.9523 7.9523 8.0714 9.2135 9.2135 13.1058 14.1909 14.1909 15.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2360 PWs) bands (ev): -36.9533 -23.6028 -15.6199 -15.2665 -15.2665 -7.4153 -6.6215 -5.5764 -5.5764 -5.4027 -5.0749 5.6198 7.2484 7.3555 7.3555 7.6047 7.6047 7.7518 9.1727 9.1727 13.3711 15.6629 15.6629 16.0441 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 ( 2340 PWs) bands (ev): -36.9533 -23.6022 -15.4543 -15.4510 -15.2668 -7.0575 -6.3290 -6.2600 -5.5723 -5.3436 -5.2209 6.3379 6.9236 7.1064 7.3698 7.5663 7.9311 8.1904 8.8362 9.0589 14.3125 14.3753 14.6516 16.0875 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 ( 2356 PWs) bands (ev): -36.9511 -23.5969 -15.6195 -15.4500 -15.2616 -7.0796 -6.3260 -5.9783 -5.5595 -5.0876 -5.0316 5.6062 5.8178 6.9809 7.1473 7.2675 7.7879 8.1179 8.9592 8.9934 14.5292 15.6478 15.7327 16.9230 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 ( 2360 PWs) bands (ev): -36.9488 -23.5911 -15.6191 -15.6191 -15.2568 -6.7654 -6.1841 -6.1841 -5.5425 -4.8550 -4.8550 5.1962 5.4884 5.7312 6.9526 6.9526 8.0460 8.0460 8.9100 9.4508 15.6533 15.6533 16.3242 16.3275 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 0.2500 ( 2332 PWs) bands (ev): -36.9511 -23.5969 -15.4489 -15.4477 -15.4477 -6.6769 -6.2150 -6.2150 -5.4737 -5.4737 -5.1450 6.1383 6.6891 6.6891 6.9826 6.9826 7.4675 8.6495 8.6495 8.9543 14.8256 14.8256 15.0781 16.1908 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 ( 2360 PWs) bands (ev): -36.9488 -23.5915 -15.6154 -15.4459 -15.4410 -6.6367 -6.0308 -5.9683 -5.6745 -5.2168 -5.0200 5.6055 5.8551 6.2879 6.5869 6.9663 7.3875 8.6498 8.8130 9.0577 15.1266 15.6924 16.0484 16.8918 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 ( 2340 PWs) bands (ev): -36.9466 -23.5861 -15.6113 -15.6113 -15.4370 -6.1085 -6.0360 -6.0360 -5.6592 -5.0603 -5.0603 5.4970 5.5535 5.7496 6.2890 6.2890 7.2027 8.9279 8.9279 9.4879 15.8868 15.8868 16.0531 16.7721 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 =-0.5000-0.5000-0.5000 ( 2320 PWs) bands (ev): -36.9444 -23.5812 -15.6035 -15.6035 -15.6035 -5.7714 -5.7714 -5.7714 -5.3814 -5.3814 -5.3814 5.5056 5.5056 5.9217 5.9217 5.9217 5.9849 9.5258 9.5258 9.5258 15.7504 15.7504 15.7504 17.1601 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 10.5995 ev ! total energy = -266.70111476 Ry Harris-Foulkes estimate = -266.70111476 Ry estimated scf accuracy < 7.0E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -57.16984477 Ry hartree contribution = 51.32396074 Ry xc contribution = -57.91098244 Ry ewald contribution = -202.94424829 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.655E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.655E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 53.26 0.00036207 0.00000000 0.00000000 53.26 0.00 0.00 0.00000000 0.00036207 0.00000000 0.00 53.26 0.00 0.00000000 0.00000000 0.00036207 0.00 0.00 53.26 kinetic stress (kbar) 20314.69 0.00 0.00 0.00 20314.69 0.00 0.00 0.00 20314.69 local stress (kbar) -5855.57 0.00 0.00 0.00 -5855.57 -0.00 0.00 -0.00 -5855.57 nonloc. stress (kbar) 6728.71 0.00 0.00 0.00 6728.71 0.00 0.00 0.00 6728.71 hartree stress (kbar) 5454.80 -0.00 -0.00 -0.00 5454.80 -0.00 -0.00 -0.00 5454.80 exc-cor stress (kbar) 383.87 0.00 0.00 0.00 383.87 0.00 0.00 0.00 383.87 corecor stress (kbar) -5403.98 -0.00 -0.00 -0.00 -5403.98 0.00 -0.00 0.00 -5403.98 ewald stress (kbar) -21569.26 -0.00 -0.00 -0.00 -21569.26 -0.00 -0.00 -0.00 -21569.26 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 = -266.7011147620 Ry new trust radius = 0.0388858199 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 474.01096 a.u.^3 ( 70.24118 Ang^3 ) CELL_PARAMETERS (angstrom) 4.126013011 0.000000000 0.000000000 0.000000000 4.126013011 0.000000000 0.000000000 0.000000000 4.126013011 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Zr 2.063006505 2.063006505 2.063006505 O 2.063006505 2.063006505 0.000000000 O 2.063006505 0.000000000 2.063006505 O 0.000000000 2.063006505 2.063006505 Writing output data file aiida.save Check: negative starting charge= -0.060782 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.060330 negative rho (up, down): 6.772E-02 0.000E+00 extrapolated charge 41.06661, renormalised to 40.00000 total cpu time spent up to now is 205.6 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.3 negative rho (up, down): 6.544E-02 0.000E+00 total cpu time spent up to now is 217.6 secs total energy = -266.59900511 Ry Harris-Foulkes estimate = -265.44374928 Ry estimated scf accuracy < 0.07784055 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 4.8 negative rho (up, down): 6.573E-02 0.000E+00 total cpu time spent up to now is 227.2 secs total energy = -266.68211961 Ry Harris-Foulkes estimate = -266.80403572 Ry estimated scf accuracy < 0.37586029 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 3.0 negative rho (up, down): 6.586E-02 0.000E+00 total cpu time spent up to now is 235.0 secs total energy = -266.70782663 Ry Harris-Foulkes estimate = -266.71543103 Ry estimated scf accuracy < 0.03829531 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-05, avg # of iterations = 2.0 negative rho (up, down): 6.586E-02 0.000E+00 total cpu time spent up to now is 240.6 secs total energy = -266.70645685 Ry Harris-Foulkes estimate = -266.70880928 Ry estimated scf accuracy < 0.02000645 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 2.3 negative rho (up, down): 6.587E-02 0.000E+00 total cpu time spent up to now is 247.1 secs total energy = -266.70531933 Ry Harris-Foulkes estimate = -266.70684097 Ry estimated scf accuracy < 0.01235137 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 1.4 negative rho (up, down): 6.592E-02 0.000E+00 total cpu time spent up to now is 254.0 secs total energy = -266.70325068 Ry Harris-Foulkes estimate = -266.70550737 Ry estimated scf accuracy < 0.00752762 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 3.2 negative rho (up, down): 6.597E-02 0.000E+00 total cpu time spent up to now is 259.9 secs total energy = -266.70344194 Ry Harris-Foulkes estimate = -266.70387417 Ry estimated scf accuracy < 0.00102524 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 3.4 negative rho (up, down): 6.596E-02 0.000E+00 total cpu time spent up to now is 267.2 secs total energy = -266.70361561 Ry Harris-Foulkes estimate = -266.70360273 Ry estimated scf accuracy < 0.00001656 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 2.5 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 275.0 secs total energy = -266.70361396 Ry Harris-Foulkes estimate = -266.70362394 Ry estimated scf accuracy < 0.00007993 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 2.0 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 281.0 secs total energy = -266.70359303 Ry Harris-Foulkes estimate = -266.70361497 Ry estimated scf accuracy < 0.00004818 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 3.2 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 289.4 secs total energy = -266.70359958 Ry Harris-Foulkes estimate = -266.70360003 Ry estimated scf accuracy < 0.00000170 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 1.9 negative rho (up, down): 6.602E-02 0.000E+00 total cpu time spent up to now is 295.0 secs total energy = -266.70359953 Ry Harris-Foulkes estimate = -266.70359970 Ry estimated scf accuracy < 0.00000054 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.0 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 300.7 secs total energy = -266.70359958 Ry Harris-Foulkes estimate = -266.70359959 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 1.9 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 307.8 secs total energy = -266.70359955 Ry Harris-Foulkes estimate = -266.70359959 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 2.0 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 314.9 secs total energy = -266.70359955 Ry Harris-Foulkes estimate = -266.70359956 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 2.8 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 321.2 secs total energy = -266.70359956 Ry Harris-Foulkes estimate = -266.70359956 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 2.8 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 328.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -37.4743 -24.0562 -15.7490 -15.7490 -15.7490 -7.3385 -6.9283 -6.9283 -6.0302 -6.0302 -6.0302 7.3650 7.3650 7.3650 8.1373 8.1373 8.1373 8.9090 8.9090 8.9090 12.4851 12.4851 12.4851 13.7179 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 0.2478 ( 2324 PWs) bands (ev): -37.4724 -24.0520 -15.9053 -15.7443 -15.7443 -7.4996 -6.9156 -6.4482 -6.0221 -6.0221 -5.7412 6.5597 7.2255 7.2255 7.5353 7.6501 7.6501 7.7795 8.8123 8.8123 12.6892 13.7342 13.7342 14.7173 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 0.0000-0.4955 ( 2360 PWs) bands (ev): -37.4705 -24.0478 -16.0512 -15.7396 -15.7396 -7.6890 -6.9028 -6.0141 -6.0141 -5.8056 -5.5253 5.3290 6.9451 7.0670 7.0670 7.2844 7.2844 7.4737 8.7680 8.7680 12.9376 15.1319 15.1319 15.5624 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 0.2478 0.2478 ( 2340 PWs) bands (ev): -37.4705 -24.0474 -15.9040 -15.9015 -15.7399 -7.3482 -6.6760 -6.5855 -6.0107 -5.7673 -5.6661 6.0636 6.5765 6.7594 7.0585 7.2861 7.6170 7.8721 8.5082 8.6440 13.8482 13.9071 14.2052 15.5377 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 0.2478-0.4955 ( 2356 PWs) bands (ev): -37.4686 -24.0427 -16.0505 -15.9002 -15.7354 -7.3713 -6.6495 -6.3790 -5.9992 -5.5297 -5.4688 5.3183 5.5729 6.6258 6.8726 6.9821 7.4811 7.8008 8.5711 8.6274 14.0495 15.1204 15.2485 16.4272 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 = 0.0000-0.4955-0.4955 ( 2360 PWs) bands (ev): -37.4667 -24.0377 -16.0498 -16.0498 -15.7312 -7.0477 -6.5732 -6.5732 -5.9843 -5.3015 -5.3015 4.9713 5.2245 5.4153 6.6903 6.6903 7.7244 7.7244 8.4773 9.1033 15.1257 15.1257 15.8369 15.8426 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 = 0.2478 0.2478 0.2478 ( 2332 PWs) bands (ev): -37.4686 -24.0427 -15.8995 -15.8984 -15.8984 -7.0122 -6.5634 -6.5634 -5.8933 -5.8933 -5.5921 5.8714 6.4053 6.4053 6.6499 6.6499 7.0784 8.3248 8.3248 8.6261 14.3649 14.3649 14.5735 15.6893 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 = 0.2478 0.2478-0.4955 ( 2360 PWs) bands (ev): -37.4667 -24.0381 -16.0468 -15.8967 -15.8927 -6.9734 -6.3698 -6.3687 -6.1017 -5.6495 -5.4584 5.3198 5.6068 6.0216 6.3007 6.6230 7.0128 8.3302 8.4803 8.7264 14.6300 15.1969 15.5368 16.5767 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 = 0.2478-0.4955-0.4955 ( 2340 PWs) bands (ev): -37.4648 -24.0334 -16.0432 -16.0432 -15.8892 -6.4469 -6.4323 -6.4323 -6.0881 -5.4917 -5.4917 5.2327 5.3064 5.4380 6.0203 6.0203 6.8302 8.5958 8.5958 9.1387 15.3776 15.3776 15.5921 16.2411 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 =-0.4955-0.4955-0.4955 ( 2320 PWs) bands (ev): -37.4629 -24.0291 -16.0365 -16.0365 -16.0365 -6.1885 -6.1885 -6.1885 -5.7844 -5.7844 -5.7844 5.2409 5.2409 5.6332 5.6525 5.6525 5.6525 9.1748 9.1748 9.1748 15.3059 15.3059 15.3059 16.5652 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 10.0244 ev ! total energy = -266.70359956 Ry Harris-Foulkes estimate = -266.70359956 Ry estimated scf accuracy < 5.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -59.77728375 Ry hartree contribution = 52.01289761 Ry xc contribution = -57.81550655 Ry ewald contribution = -201.12370687 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.603E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.603E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 5.69 0.00003867 0.00000000 0.00000000 5.69 0.00 0.00 0.00000000 0.00003867 0.00000000 0.00 5.69 0.00 0.00000000 0.00000000 0.00003867 0.00 0.00 5.69 kinetic stress (kbar) 19716.51 0.00 0.00 0.00 19716.51 0.00 0.00 0.00 19716.51 local stress (kbar) -5953.58 0.00 -0.00 0.00 -5953.58 -0.00 -0.00 -0.00 -5953.58 nonloc. stress (kbar) 6544.73 0.00 0.00 0.00 6544.73 0.00 0.00 0.00 6544.73 hartree stress (kbar) 5380.58 -0.00 -0.00 -0.00 5380.58 0.00 -0.00 0.00 5380.58 exc-cor stress (kbar) 382.20 0.00 0.00 0.00 382.20 0.00 0.00 0.00 382.20 corecor stress (kbar) -5259.11 0.00 -0.00 0.00 -5259.11 0.00 -0.00 0.00 -5259.11 ewald stress (kbar) -20805.65 -0.00 -0.00 -0.00 -20805.65 -0.00 -0.00 -0.00 -20805.65 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 = -266.7011147620 Ry enthalpy new = -266.7035995553 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0047660560 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 475.56915 a.u.^3 ( 70.47208 Ang^3 ) CELL_PARAMETERS (angstrom) 4.130529131 0.000000000 0.000000000 0.000000000 4.130529131 0.000000000 0.000000000 0.000000000 4.130529131 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Zr 2.065264566 2.065264566 2.065264566 O 2.065264566 2.065264566 0.000000000 O 2.065264566 0.000000000 2.065264566 O 0.000000000 2.065264566 2.065264566 Writing output data file aiida.save Check: negative starting charge= -0.060330 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.060269 negative rho (up, down): 6.616E-02 0.000E+00 extrapolated charge 40.13103, renormalised to 40.00000 total cpu time spent up to now is 431.2 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.2 negative rho (up, down): 6.589E-02 0.000E+00 total cpu time spent up to now is 440.2 secs total energy = -266.70212648 Ry Harris-Foulkes estimate = -266.54696021 Ry estimated scf accuracy < 0.00111991 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 4.8 negative rho (up, down): 6.593E-02 0.000E+00 total cpu time spent up to now is 449.8 secs total energy = -266.70328299 Ry Harris-Foulkes estimate = -266.70507813 Ry estimated scf accuracy < 0.00560825 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 3.0 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 456.9 secs total energy = -266.70368901 Ry Harris-Foulkes estimate = -266.70379353 Ry estimated scf accuracy < 0.00052525 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.5 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 463.8 secs total energy = -266.70365637 Ry Harris-Foulkes estimate = -266.70370188 Ry estimated scf accuracy < 0.00027594 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 1.4 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 470.5 secs total energy = -266.70365028 Ry Harris-Foulkes estimate = -266.70366423 Ry estimated scf accuracy < 0.00012748 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-07, avg # of iterations = 1.0 negative rho (up, down): 6.595E-02 0.000E+00 total cpu time spent up to now is 476.4 secs total energy = -266.70362349 Ry Harris-Foulkes estimate = -266.70365212 Ry estimated scf accuracy < 0.00008390 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 3.5 negative rho (up, down): 6.595E-02 0.000E+00 total cpu time spent up to now is 483.7 secs total energy = -266.70362959 Ry Harris-Foulkes estimate = -266.70363244 Ry estimated scf accuracy < 0.00000607 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 2.9 negative rho (up, down): 6.595E-02 0.000E+00 total cpu time spent up to now is 491.5 secs total energy = -266.70363102 Ry Harris-Foulkes estimate = -266.70363100 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.4 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 498.8 secs total energy = -266.70363104 Ry Harris-Foulkes estimate = -266.70363105 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 1.0 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 505.5 secs total energy = -266.70363099 Ry Harris-Foulkes estimate = -266.70363104 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.9 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 512.5 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 6.4E-09 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 1.4 negative rho (up, down): 6.595E-02 0.000E+00 total cpu time spent up to now is 518.9 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 4.7E-09 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.595E-02 0.000E+00 total cpu time spent up to now is 525.4 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 3.1E-09 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.596E-02 0.000E+00 total cpu time spent up to now is 531.5 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 7.9E-10 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-12, avg # of iterations = 2.0 negative rho (up, down): 6.596E-02 0.000E+00 total cpu time spent up to now is 538.2 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 7.3E-10 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.596E-02 0.000E+00 total cpu time spent up to now is 545.5 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 7.7E-11 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-13, avg # of iterations = 2.0 negative rho (up, down): 6.596E-02 0.000E+00 total cpu time spent up to now is 552.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -37.5365 -24.1097 -15.8059 -15.8059 -15.8059 -7.3727 -6.9617 -6.9617 -6.0827 -6.0827 -6.0827 7.3219 7.3219 7.3219 8.1003 8.1003 8.1003 8.8620 8.8620 8.8620 12.4364 12.4364 12.4364 13.6535 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 0.2475 ( 2324 PWs) bands (ev): -37.5346 -24.1055 -15.9598 -15.8013 -15.8013 -7.5334 -6.9491 -6.4884 -6.0747 -6.0747 -5.7941 6.5175 7.1856 7.1856 7.4969 7.6140 7.6140 7.7445 8.7648 8.7648 12.6391 13.6793 13.6793 14.6600 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 0.0000-0.4950 ( 2360 PWs) bands (ev): -37.5327 -24.1013 -16.1035 -15.7967 -15.7967 -7.7219 -6.9364 -6.0667 -6.0667 -5.8533 -5.5793 5.2943 6.9089 7.0326 7.0326 7.2460 7.2460 7.4404 8.7201 8.7201 12.8855 15.0683 15.0683 15.5046 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 0.2475 0.2475 ( 2340 PWs) bands (ev): -37.5327 -24.1009 -15.9584 -15.9560 -15.7969 -7.3831 -6.7177 -6.6243 -6.0635 -5.8180 -5.7194 6.0307 6.5353 6.7181 7.0212 7.2525 7.5797 7.8340 8.4689 8.5948 13.7924 13.8509 14.1514 15.4717 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 0.2475-0.4950 ( 2356 PWs) bands (ev): -37.5308 -24.0964 -16.1027 -15.9547 -15.7925 -7.4064 -6.6881 -6.4271 -6.0522 -5.5826 -5.5209 5.2839 5.5436 6.5836 6.8398 6.9479 7.4445 7.7630 8.5210 8.5877 13.9919 15.0571 15.1900 16.2282 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 = 0.0000-0.4950-0.4950 ( 2360 PWs) bands (ev): -37.5290 -24.0914 -16.1020 -16.1020 -15.7884 -7.0815 -6.6198 -6.6198 -6.0375 -5.3546 -5.3546 4.9444 5.1930 5.3777 6.6589 6.6589 7.6860 7.6860 8.4259 9.0617 15.0625 15.0625 15.7779 15.7844 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 = 0.2475 0.2475 0.2475 ( 2332 PWs) bands (ev): -37.5309 -24.0964 -15.9540 -15.9529 -15.9529 -7.0522 -6.6053 -6.6053 -5.9435 -5.9435 -5.6456 5.8394 6.3710 6.3710 6.6107 6.6107 7.0323 8.2860 8.2860 8.5868 14.3094 14.3094 14.5129 15.6291 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 = 0.2475 0.2475-0.4950 ( 2360 PWs) bands (ev): -37.5290 -24.0918 -16.0991 -15.9512 -15.9474 -7.0137 -6.4179 -6.4089 -6.1532 -5.7013 -5.5106 5.2857 5.5771 5.9898 6.2663 6.5821 6.9686 8.2920 8.4405 8.6867 14.5704 15.1373 15.4750 16.5124 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 = 0.2475-0.4950-0.4950 ( 2340 PWs) bands (ev): -37.5271 -24.0872 -16.0955 -16.0955 -15.9439 -6.4871 -6.4798 -6.4798 -6.1398 -5.5431 -5.5431 5.2011 5.2770 5.4008 5.9882 5.9882 6.7860 8.5561 8.5561 9.0969 15.3163 15.3163 15.5368 16.1768 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 =-0.4950-0.4950-0.4950 ( 2320 PWs) bands (ev): -37.5253 -24.0830 -16.0890 -16.0890 -16.0890 -6.2388 -6.2388 -6.2388 -5.8322 -5.8322 -5.8322 5.2093 5.2093 5.5914 5.6205 5.6205 5.6205 9.1329 9.1329 9.1329 15.2526 15.2526 15.2526 16.4939 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 9.9604 ev ! total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 8.9E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -60.09263225 Ry hartree contribution = 52.09691786 Ry xc contribution = -57.80410869 Ry ewald contribution = -200.90380794 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.596E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.596E-02 0.000E+00 ; . 12 1/data-file.xml 6e721748e7ff2c09f294d636c8c22f2d 158f749c8eb7c29ff6a3c34749b5840e89a51c17 ? output ;
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t": [], "scheduler_lastchecktime": "date"}, "4940": {"CONTROL": {"calculati= on": null, "restart_mode": null, "max_seconds": null, "wf_collect": null}, = "ELECTRONS": {"conv_thr": null}, "SYSTEM": {"occupations": null, "smearing"= : null, "degauss": null, "ecutwfc": null, "ecutrho": null}}, "4936": {"sour= ce": {"version": null, "license": null, "db_uri": null, "uri": null, "db_na= me": null, "extras": {}, "source_md5": null, "id": null}, "formulae": [null= ], "filename": null, "spacegroup_numbers": [null], "md5": null}, "4681": {"= is_local": null, "append_text": null, "remote_exec_path": null, "prepend_te= xt": null, "input_plugin": null}, "4938": {"first_line_source_code": null, = "source_code": null, "source_file": null, "function_name": null}, "4939": {= "kinds": [{"symbols": [null], "weights": [null], "mass": null, "name": null= }, {"symbols": [null], "mass": null, "weights": [null], "name": null}, {"sy= mbols": [null], "mass": null, "weights": [null], "name": null}], "pbc3": nu= 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nReturn Code: 0\\n---------------------------------------------------------= ----\\nstdout:\\n\\nJob: 26.localhost\\n\\n11/04/2016 15:02:35 S Job Qu= eued at request of aiida@localhost, owner =3D aiida@localhost, job name =3D= aiida-4941, queue =3D batch\\n11/04/2016 15:02:35 S Job Modified at re= quest of Scheduler@localhost\\n11/04/2016 15:02:35 L Queue job limit re= ached\\n11/04/2016 15:02:35 S enqueuing into batch, state 1 hop 1\\n11/= 04/2016 15:02:35 A queue=3Dbatch\\n11/04/2016 15:22:36 S Job Modifi= ed at request of Scheduler@localhost\\n11/04/2016 15:22:36 L Job Run\\n= 11/04/2016 15:22:36 S Job Run at request of Scheduler@localhost\\n11/04= /2016 15:22:36 S Not sending email: job requested no e-mail\\n11/04/201= 6 15:22:36 A user=3Daiida group=3Daiida jobname=3Daiida-4941 queue=3Dba= tch ctime=3D1478271755 qtime=3D1478271755 etime=3D1478271755 start=3D147827= 2956 owner=3Daiida@localhost exec_host=3Dlocalhost/0 Resource_List.neednode= s=3D1 Resource_List.nodect=3D1 Resource_List.nodes=3D1 Resource_List.select= =3D1:mpiprocs=3D1 Resource_List.walltime=3D00:10:00 \\n11/04/2016 15:32:45 = M walltime 609 exceeded limit 600\\n11/04/2016 15:32:45 M kill_task= : killing pid 2558 task 1 with sig 15\\n11/04/2016 15:32:45 M kill_task= : killing pid 2559 task 1 with sig 15\\n11/04/2016 15:32:45 M kill_task= : killing pid 2560 task 1 with sig 15\\n11/04/2016 15:32:45 M kill_task= : killing pid 2561 task 1 with sig 15\\n11/04/2016 15:32:46 S Not sendi= ng email: job requested no e-mail\\n11/04/2016 15:32:46 S Exit_status= =3D271 resources_used.cput=3D00:06:49 resources_used.mem=3D95632kb resource= s_used.vmem=3D235252kb resources_used.walltime=3D00:10:10\\n11/04/2016 15:3= 2:46 S dequeuing from batch, state COMPLETE\\n11/04/2016 15:32:46 M = scan_for_terminated: job 26.localhost task 1 terminated, sid=3D2558\\n11/0= 4/2016 15:32:46 M job was terminated\\n11/04/2016 15:32:46 M obit s= ent to server\\n11/04/2016 15:32:46 A user=3Daiida group=3Daiida jobnam= e=3Daiida-4941 queue=3Dbatch ctime=3D1478271755 qtime=3D1478271755 etime=3D= 1478271755 start=3D1478272956 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=3D00:10:0= 0 session=3D2558 end=3D1478273566 Exit_status=3D271 resources_used.cput=3D0= 0:06:49 resources_used.mem=3D95632kb resources_used.vmem=3D235252kb resourc= es_used.walltime=3D00:10:10\\n\\nstderr:\\n/var/spool/torque/server_priv/ac= counting/20161104: Successfully located matching job records\\n/var/spool/t= orque/server_logs/20161104: Successfully located matching job records\\n/va= r/spool/torque/mom_logs/20161104: Successfully located matching job records= \\n/var/spool/torque/sched_logs/20161104: Successfully located matching job= records\\n\\n\"}", "job_id": "26.localhost", "scheduler_state": "DONE", "p= arser": "quantumespresso.basicpw", "linkname_retrieved": "retrieved", "jobr= esource_params": {"num_machines": 1, "num_mpiprocs_per_machine": 1, "defaul= t_mpiprocs_per_machine": 1}, "remote_workdir": "/home/aiida/aiida_run/af/fb= /8901-6689-4bdd-8b31-500f522f377f", "state": "FAILED", "max_wallclock_secon= ds": 600, "retrieve_singlefile_list": [], "scheduler_lastchecktime": "2016-= 11-04T15:33:10.822623"}, "4940": {"CONTROL": {"calculation": "vc-relax", "r= estart_mode": "from_scratch", "max_seconds": 600, "wf_collect": true}, "ELE= CTRONS": {"conv_thr": 1e-10}, "SYSTEM": {"occupations": "smearing", "smeari= ng": "mv", "degauss": 0.01, "ecutwfc": 45, "ecutrho": 360}}, "4936": {"sour= ce": {"version": "130149", "license": "CC0", "db_uri": "http://www.crystall= ography.net", "uri": "http://www.crystallography.net/cod/1010424.cif@130149= ", "db_name": "Crystallography Open Database", "extras": {}, "source_md5": = "3b3a9eec03635361d218fd3f93b2b432", "id": "1010424"}, "formulae": ["O3 Sr Z= r"], "filename": "tmp47auxa", "spacegroup_numbers": [null], "md5": "3b3a9ee= c03635361d218fd3f93b2b432"}, "4681": {"is_local": false, "append_text": "",= "remote_exec_path": "/home/aiida/espresso-5.1/bin/pw.x", "prepend_text": "= ", "input_plugin": "quantumespresso.pw"}, "4938": {"first_line_source_code"= : 88, "source_code": "@optional_inline\ndef _get_aiida_structure_ase_inline= (cif=3DNone, parameters=3DNone):\n \"\"\"\n Creates :py:class:`aiida.= orm.data.structure.StructureData` using ASE.\n\n .. note:: unable to cor= rectly import structures of alloys.\n .. note:: requires ASE module.\n = \"\"\"\n from aiida.orm.data.structure import StructureData\n\n kwa= rgs =3D {}\n if parameters is not None:\n kwargs =3D parameters.g= et_dict()\n return {'structure': StructureData(ase=3Dcif.get_ase(**kwarg= s))}\n", "source_file": "# -*- coding: utf-8 -*-\nfrom aiida.orm.data.singl= efile import SinglefileData\nfrom aiida.orm.calculation.inline import optio= nal_inline\n\n__copyright__ =3D u\"Copyright (c), This file is part of the = AiiDA platform. For further information please visit http://www.aiida.net/.= . All rights reserved.\"\n__license__ =3D \"MIT license, see LICENSE.txt fi= le\"\n__version__ =3D \"0.6.0\"\n__authors__ =3D \"The AiiDA team.\"\n\nase= _loops =3D {\n '_atom_site': [\n '_atom_site_label',\n '_a= tom_site_occupancy',\n '_atom_site_fract_x',\n '_atom_site_fr= act_y',\n '_atom_site_fract_z',\n '_atom_site_adp_type',\n = '_atom_site_thermal_displace_type',\n '_atom_site_B_iso_or_equi= v',\n '_atom_site_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\nsymmetry_tags =3D [\n '_symmetry_equiv_pos_site_id= ',\n '_symmetry_equiv_pos_as_xyz',\n\n '_symmetry_Int_Tables_number',= \n '_symmetry_space_group_name_H-M',\n '_symmetry_space_group_name_Ha= ll',\n\n '_space_group_symop_id',\n '_space_group_symop_operation_xyz= ',\n '_space_group_symop_sg_id',\n\n '_space_group_id',\n '_space_= group_IT_number',\n '_space_group_name_H-M_alt',\n '_space_group_name= _Hall',\n]\n\ndef has_pycifrw():\n \"\"\"\n :return: True if the PyCi= fRW module can be imported, False otherwise.\n \"\"\"\n try:\n = import CifFile\n except ImportError:\n return False\n return = True\n\n\ndef symop_string_from_symop_matrix_tr(matrix, tr=3D[0, 0, 0], eps= =3D0):\n \"\"\"\n Construct a CIF representation of symmetry operator= plus translation.\n See International Tables for Crystallography Vol. A= . (2002) for\n definition.\n\n :param matrix: 3x3 matrix, representin= g the symmetry operator\n :param tr: translation vector of length 3 (def= ault [0, 0, 0])\n :param eps: epsilon parameter for fuzzy comparison x = =3D=3D 0\n :return: CIF representation of symmetry operator\n \"\"\"\= n import re\n axes =3D [ \"x\", \"y\", \"z\" ]\n parts =3D [\"\", = \"\", \"\"]\n for i in range(0, 3):\n for j in range(0, 3):\n = sign =3D None\n if matrix[i][j] > eps:\n = sign =3D \"+\"\n elif matrix[i][j] < -eps:\n sign= =3D \"-\"\n if sign:\n parts[i] =3D format(\"{}{= }{}\".format(parts[i],sign,axes[j]))\n if tr[i] < -eps or tr[i] > ep= s:\n sign =3D \"+\"\n if tr[i] < -eps:\n = sign =3D \"-\"\n parts[i] =3D format(\"{}{}{}\".format(parts[= i],sign,abs(tr[i])))\n parts[i] =3D re.sub('^\\+', '', parts[i])\n = return \",\".join(parts)\n\n\n@optional_inline\ndef _get_aiida_structure_= ase_inline(cif=3DNone, parameters=3DNone):\n \"\"\"\n Creates :py:cla= ss:`aiida.orm.data.structure.StructureData` using ASE.\n\n .. note:: una= ble to correctly import structures of alloys.\n .. note:: requires ASE m= odule.\n \"\"\"\n from aiida.orm.data.structure import StructureData\= n\n kwargs =3D {}\n if parameters is not None:\n kwargs =3D pa= rameters.get_dict()\n return {'structure': StructureData(ase=3Dcif.get_a= se(**kwargs))}\n\n\n@optional_inline\ndef _get_aiida_structure_pymatgen_inl= ine(cif=3DNone, parameters=3DNone):\n \"\"\"\n Creates :py:class:`aii= da.orm.data.structure.StructureData` using\n pymatgen.\n\n .. note:: = requires pymatgen module.\n \"\"\"\n from pymatgen.io.cifio import Ci= fParser\n from aiida.orm.data.structure import StructureData\n\n kwar= gs =3D {}\n if parameters is not None:\n kwargs =3D parameters.ge= t_dict()\n kwargs['primitive'] =3D kwargs.pop('primitive_cell', False)\n= parser =3D CifParser(cif.get_file_abs_path())\n try:\n struct= =3D parser.get_structures(**kwargs)[0]\n return {'structure': Struc= tureData(pymatgen_structure=3Dstruct)}\n except IndexError:\n rai= se ValueError(\"pymatgen failed to provide a structure from the cif file\")= \n\n\ndef cif_from_ase(ase, full_occupancies=3DFalse, add_fake_biso=3DFalse= ):\n \"\"\"\n Construct a CIF datablock from the ASE structure. The c= ode 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 prin= ting the\n Hermann-Mauguin symmetry space group symbol.\n\n :param as= e: ASE \"images\"\n :return: array of CIF datablocks\n \"\"\"\n fr= om numpy import arccos, pi, dot\n from numpy.linalg import norm\n\n i= f not isinstance(ase, (list, tuple)):\n ase =3D [ase]\n\n datablo= cks =3D []\n for i, atoms in enumerate(ase):\n datablock =3D dict= ()\n\n cell =3D atoms.cell\n a =3D norm(cell[0])\n b = =3D norm(cell[1])\n c =3D norm(cell[2])\n alpha =3D arccos(do= t(cell[1], cell[2]) / (b * c)) * 180. / pi\n beta =3D arccos(dot(cel= l[0], cell[2]) / (a * c)) * 180. / pi\n gamma =3D arccos(dot(cell[0]= , cell[1]) / (a * b)) * 180. / pi\n\n datablock['_cell_length_a'] = =3D str(a)\n datablock['_cell_length_b'] =3D str(b)\n datablo= ck['_cell_length_c'] =3D str(c)\n datablock['_cell_angle_alpha'] =3D= str(alpha)\n datablock['_cell_angle_beta'] =3D str(beta)\n d= atablock['_cell_angle_gamma'] =3D str(gamma)\n\n if atoms.pbc.all():= \n datablock['_symmetry_space_group_name_H-M'] =3D 'P 1'\n = datablock['_symmetry_int_tables_number'] =3D str(1)\n data= block['_symmetry_equiv_pos_as_xyz'] =3D ['x, y, z']\n\n datablock['_= atom_site_label'] =3D []\n datablock['_atom_site_fract_x'] =3D []\n = datablock['_atom_site_fract_y'] =3D []\n datablock['_atom_sit= e_fract_z'] =3D []\n datablock['_atom_site_type_symbol'] =3D []\n\n = if full_occupancies:\n datablock['_atom_site_occupancy'] = =3D []\n if add_fake_biso:\n datablock['_atom_site_therma= l_displace_type'] =3D []\n datablock['_atom_site_B_iso_or_equiv'= ] =3D []\n\n scaled =3D atoms.get_scaled_positions()\n no =3D= {}\n for i, atom in enumerate(atoms):\n symbol =3D atom.= symbol\n if symbol in no:\n no[symbol] +=3D 1\n = else:\n no[symbol] =3D 1\n datablock['_= atom_site_label'].append(symbol + str(no[symbol]))\n datablock['= _atom_site_fract_x'].append(str(scaled[i][0]))\n datablock['_ato= m_site_fract_y'].append(str(scaled[i][1]))\n datablock['_atom_si= te_fract_z'].append(str(scaled[i][2]))\n datablock['_atom_site_t= ype_symbol'].append(symbol)\n\n if full_occupancies:\n = datablock['_atom_site_occupancy'].append(str(1.0))\n if ad= d_fake_biso:\n datablock['_atom_site_thermal_displace_type']= .append('Biso')\n datablock['_atom_site_B_iso_or_equiv'].app= end(str(1.0))\n\n datablocks.append(datablock)\n return datablock= s\n\n\ndef pycifrw_from_cif(datablocks, loops=3Ddict(), names=3DNone):\n = \"\"\"\n Constructs PyCifRW's CifFile from an array of CIF datablocks.\= n\n :param datablocks: an array of CIF datablocks\n :param loops: opt= ional list of lists of CIF tag loops.\n :param names: optional list of d= atablock names\n :return: CifFile\n \"\"\"\n import CifFile\n\n = cif =3D CifFile.CifFile()\n if names and len(names) < len(datablocks):\= n raise ValueError(\"Not enough names supplied for \"\n = \"datablocks: {} (names) < \"\n \"{} (d= atablocks)\".format(len(names),\n = len(datablocks)))\n for i,values in enumerate(datablocks):\n = name =3D str(i)\n if names:\n name =3D names[i]\n = cif.NewBlock(name)\n datablock =3D cif[name]\n for loopna= me in loops.keys():\n loopdata =3D ([[]], [[]])\n row= _size =3D None\n for tag in loops[loopname]:\n if= tag in values:\n tag_values =3D values.pop(tag)\n = if not isinstance(tag_values, list):\n = tag_values =3D [tag_values]\n if row_size is None:\n = row_size =3D len(tag_values)\n elif= row_size !=3D len(tag_values):\n raise ValueError(\= "Number of values for tag \"\n \"'{= }' is different from \"\n \"the oth= ers in the same \"\n \"loop\".forma= t(tag))\n loopdata[0][0].append(tag)\n = loopdata[1][0].append(tag_values)\n if row_size is not None an= d row_size > 0:\n datablock.AddCifItem(loopdata)\n fo= r tag in sorted(values.keys()):\n datablock[tag] =3D values[tag]= \n return cif\n\n\n@optional_inline\ndef refine_inline(node):\n \"\"\= "\n Refine (reduce) the cell of :py:class:`aiida.orm.data.cif.CifData`,\= n find and remove symmetrically equivalent atoms.\n\n :param node: a = :py:class:`aiida.orm.data.cif.CifData` instance.\n :return: dict with :p= y:class:`aiida.orm.data.cif.CifData`\n\n .. note:: can be used as inline= calculation.\n \"\"\"\n from aiida.orm.data.structure import Structu= reData, ase_refine_cell\n\n if len(node.values.keys()) > 1:\n rai= se ValueError(\"CifData seems to contain more than one data \"\n = \"block -- multiblock CIF files are not \"\n = \"supported yet\")\n\n name =3D node.values.keys()[0]\n\n ori= ginal_atoms =3D node.get_ase(index=3DNone)\n if len(original_atoms) > 1:= \n raise ValueError(\"CifData seems to contain more than one crystal= \"\n \"structure -- such refinement is not support= ed \"\n \"yet\")\n\n original_atoms =3D original= _atoms[0]\n\n refined_atoms, symmetry =3D ase_refine_cell(original_atoms= )\n\n cif =3D CifData(ase=3Drefined_atoms)\n cif.values.dictionary[na= me] =3D cif.values.dictionary.pop(str(0))\n\n # Remove all existing symm= etry tags before overwriting:\n for tag in symmetry_tags:\n cif.v= alues[name].RemoveCifItem(tag)\n\n cif.values[name]['_symmetry_space_gro= up_name_H-M'] =3D symmetry['hm']\n cif.values[name]['_symmetry_space_gr= oup_name_Hall'] =3D symmetry['hall']\n cif.values[name]['_symmetry_Int_T= ables_number'] =3D symmetry['tables']\n cif.values[name]['_symmetry_= equiv_pos_as_xyz'] =3D \\\n [ symop_string_from_symop_matrix_tr(symm= etry['rotations'][i],\n symmetry= ['translations'][i])\n for i in range(0, len(symmetry['rotations']= )) ]\n\n # Summary formula has to be calculated from non-reduced set of = atoms.\n cif.values[name]['_chemical_formula_sum'] =3D \\\n Struc= tureData(ase=3Doriginal_atoms).get_formula(mode=3D'hill',\n = separator=3D' ')\n\n # If the numb= er of reduced atoms multiplies the number of non-reduced\n # atoms, the = new Z value can be calculated.\n if '_cell_formula_units_Z' in node.valu= es[name].keys():\n old_Z =3D node.values[name]['_cell_formula_units_= Z']\n if len(original_atoms) % len(refined_atoms):\n new_= Z =3D old_Z * len(original_atoms) / len(refined_atoms)\n cif.val= ues[name]['_cell_formula_units_Z'] =3D new_Z\n\n return {'cif': cif}\n\n= \ndef parse_formula(formula):\n \"\"\"\n Parses the Hill formulae, wr= itten with spaces for separators.\n \"\"\"\n import re\n\n content= s =3D {}\n for part in re.split('\\s+', formula):\n m =3D re.matc= h('(\\D+)([\\.\\d]+)?', part)\n specie =3D m.group(1)\n quant= ity =3D m.group(2)\n if quantity is None:\n quantity =3D = 1\n else:\n if re.match('^\\d+$', quantity):\n = quantity =3D int(quantity)\n else:\n quantit= y =3D float(quantity)\n contents[specie] =3D quantity\n return co= ntents\n\n\nclass CifData(SinglefileData):\n \"\"\"\n Wrapper for Cry= stallographic Interchange File (CIF)\n\n .. note:: the file (physical) i= s held as the authoritative source of\n information, so all conversi= ons are done through the physical file:\n when setting ``ase`` or ``= values``, a physical CIF file is generated\n first, the values are u= pdated from the physical CIF file.\n \"\"\"\n _set_incompatibilities = =3D [(\"ase\", \"file\"), (\"ase\", \"values\"),\n = (\"file\", \"values\")]\n\n @classmethod\n def from_md5(cls, md5= ):\n \"\"\"\n Return a list of all CIF files that match a giv= en MD5 hash.\n\n .. note:: the hash has to be stored in a ``_md5`` a= ttribute,\n otherwise the CIF file will not be found.\n \= "\"\"\n queryset =3D cls.query(dbattributes__key=3D'md5', dbattribut= es__tval=3Dmd5)\n return list(queryset)\n\n @classmethod\n def= get_or_create(cls, filename, use_first=3DFalse, store_cif=3DTrue):\n = \"\"\"\n Pass the same parameter of the init; if a file with the s= ame md5\n is found, that CifData is returned.\n\n :param file= name: an absolute filename on disk\n :param use_first: if False (def= ault), raise an exception if more than \\\n one CIF file is = found.\\\n If it is True, instead, use the first available C= IF file.\n :param bool store_cif: If false, the CifData objects are = not stored in\n the database. default=3DTrue.\n :retu= rn (cif, created): where cif is the CifData object, and create is either\\\= n True if the object was created, or False if the object was ret= rieved\\\n from the DB.\n \"\"\"\n import aiida.co= mmon.utils\n import os\n from aiida.common.exceptions import = ParsingError\n\n if not os.path.abspath(filename):\n rais= e ValueError(\"filename must be an absolute path\")\n md5 =3D aiida.= common.utils.md5_file(filename)\n\n cifs =3D cls.from_md5(md5)\n = if len(cifs) =3D=3D 0:\n if store_cif:\n inst= ance =3D cls(file=3Dfilename).store()\n return (instance, Tr= ue)\n else:\n instance =3D cls(file=3Dfilename)\n= return (instance, True)\n else:\n if len(= cifs) > 1:\n if use_first:\n return (cifs= [0], False)\n else:\n raise ValueError(\"= More than one copy of a CIF file \"\n \= "with the same MD5 has been found in \"\n = \"the DB. pks=3D{}\".format(\n \",\".join([str(i.= pk) for i in cifs])))\n else:\n return (cifs[0], = False)\n\n def _get_aiida_structure(self, converter=3D'ase', store=3DFal= se, **kwargs):\n \"\"\"\n Creates :py:class:`aiida.orm.data.s= tructure.StructureData`.\n\n :param converter: specify the converter= . Default 'ase'.\n :param store: if True, intermediate calculation g= ets stored in the\n AiiDA database for record. Default False.\n = :param primitive_cell: if True, primitive cell is returned,\n = conventional cell if False. Default False.\n :return: :py:class= :`aiida.orm.data.structure.StructureData` node.\n \"\"\"\n fr= om aiida.orm.data.parameter import ParameterData\n import cif # Thi= s same module\n\n param =3D ParameterData(dict=3Dkwargs)\n tr= y:\n conv_f =3D getattr(cif, '_get_aiida_structure_{}_inline'.fo= rmat(converter))\n except AttributeError:\n raise ValueEr= ror(\"No such converter '{}' available\".format(converter))\n ret_di= ct =3D conv_f(cif=3Dself, parameters=3Dparam, store=3Dstore)\n retur= n ret_dict['structure']\n\n @property\n def ase(self):\n \"\"\= "\n ASE object, representing the CIF.\n\n .. note:: requires = ASE module.\n \"\"\"\n if self._ase is None:\n sel= f._ase =3D self.get_ase()\n return self._ase\n\n def get_ase(self= , **kwargs):\n \"\"\"\n Returns ASE object, representing the = CIF. This function differs\n from the property ``ase`` by the possib= ility to pass the keyworded\n arguments (kwargs) to ase.io.cif.read_= cif().\n\n .. note:: requires ASE module.\n \"\"\"\n i= f not kwargs and self._ase:\n return self.ase\n else:\n = from ase.io.cif import read_cif\n return read_cif(self= ._get_folder_pathsubfolder.open(self.filename),\n = **kwargs)\n\n def set_ase(self, aseatoms):\n import tempfile\n = cif =3D cif_from_ase(aseatoms)\n with tempfile.NamedTemporary= File() as f:\n f.write(pycifrw_from_cif(cif, loops=3Dase_loops).= WriteOut())\n f.flush()\n self.set_file(f.name)\n\n = @ase.setter\n def ase(self, aseatoms):\n self.set_ase(aseatoms)= \n\n @property\n def values(self):\n \"\"\"\n PyCifRW s= tructure, representing the CIF datablocks.\n\n .. note:: requires Py= CifRW module.\n \"\"\"\n if self._values is None:\n = import CifFile\n self._values =3D CifFile.ReadCif(self.get_fil= e_abs_path())\n return self._values\n\n def set_values(self, valu= es):\n import tempfile\n with tempfile.NamedTemporaryFile() a= s f:\n f.write(values.WriteOut())\n f.flush()\n = self.set_file(f.name)\n\n @values.setter\n def values(self, val= ues):\n self.set_values(values)\n\n def __init__(self, **kwargs):= \n \"\"\"\n Initialises an instance of CifData.\n \"\"= \"\n super(CifData, self).__init__(**kwargs)\n self._values = =3D None\n self._ase =3D None\n\n def store(self, *args, **kwargs= ):\n \"\"\"\n Store the node.\n \"\"\"\n self._= set_attr('md5', self.generate_md5())\n return super(CifData, self).s= tore(*args, **kwargs)\n\n def set_file(self, filename):\n \"\"\"\= n Set the file. If the source is set and the MD5 checksum of new fil= e\n is different from the source, the source has to be deleted.\n = \"\"\"\n super(CifData, self).set_file(filename)\n md5su= m =3D self.generate_md5()\n if isinstance(self.source, dict) and \\\= n self.source.get('source_md5', None) is not None and \\\n = self.source['source_md5'] !=3D md5sum:\n self.source =3D {}\n = self._set_attr('md5', md5sum)\n self._values =3D None\n = self._ase =3D None\n self._set_attr('formulae', self.get_formulae(= ))\n self._set_attr('spacegroup_numbers', self.get_spacegroup_number= s())\n\n def get_formulae(self, mode=3D'sum'):\n \"\"\"\n = Get the formula.\n \"\"\"\n formula_tag =3D \"_chemical_formu= la_{}\".format(mode)\n formulae =3D []\n for datablock in sel= f.values.keys():\n formula =3D None\n if formula_tag = in self.values[datablock].keys():\n formula =3D self.values[= datablock][formula_tag]\n formulae.append(formula)\n retu= rn formulae\n\n def get_spacegroup_numbers(self):\n \"\"\"\n = Get the spacegroup international number.\n \"\"\"\n spg_ta= gs =3D [\"_space_group.it_number\", \"_space_group_it_number\",\n = \"_symmetry_int_tables_number\"]\n spacegroup_numbers =3D = []\n for datablock in self.values.keys():\n spacegroup_nu= mber =3D None\n correct_tags =3D [tag for tag in spg_tags\n = if tag in self.values[datablock].keys()]\n = if correct_tags:\n try:\n spacegroup_nu= mber =3D int(self.values[datablock][correct_tags[0]])\n exce= pt ValueError:\n pass\n spacegroup_numbers.ap= pend(spacegroup_number)\n return spacegroup_numbers\n\n def has_p= artial_occupancies(self):\n \"\"\"\n Check if there are float= values in the atom occupancies.\n :return: True if there are partia= l occupancies, False\n otherwise.\n \"\"\"\n # precisi= on\n epsilon =3D 1e-6\n tag =3D \"_atom_site_occupancy\"\n = partial_occupancies =3D False\n for datablock in self.values.ke= ys():\n if tag in self.values[datablock].keys():\n = for site in self.values[datablock][tag]:\n # find the = float number in the string\n bracket =3D site.find('(')\= n if bracket =3D=3D -1:\n # no br= acket found\n if abs(float(site)-1) > epsilon:\n = partial_occupancies =3D True\n e= lse:\n # bracket, cut string\n = if abs(float(site[0:bracket])-1)> epsilon:\n p= artial_occupancies =3D True\n\n return partial_occupancies\n\n de= f has_attached_hydrogens(self):\n \"\"\"\n Check if there are= hydrogens without coordinates, specified\n as attached to the atoms= of the structure.\n :return: True if there are attached hydrogens, = False otherwise.\n \"\"\"\n tag =3D '_atom_site_attached_hydr= ogens'\n for datablock in self.values.keys():\n if tag in= self.values[datablock].keys():\n for value in self.values[d= atablock][tag]:\n if value !=3D '.' and value !=3D '?' a= nd value !=3D '0':\n return True\n return Fal= se\n\n def generate_md5(self):\n \"\"\"\n Generate MD5 has= h of the file's contents on-the-fly.\n \"\"\"\n import aiida.= common.utils\n from aiida.common.exceptions import ValidationError\n= \n abspath =3D self.get_file_abs_path()\n if not abspath:\n = raise ValidationError(\"No valid CIF was passed!\")\n\n re= turn aiida.common.utils.md5_file(abspath)\n\n def _prepare_cif(self):\n = \"\"\"\n Write the given CIF file to a string of format CIF.\= n \"\"\"\n # If values have been changed and node is not stor= ed,\n # the file is updated.\n if self._values and not self.i= s_stored:\n self.values =3D self._values\n with self._get= _folder_pathsubfolder.open(self.filename) as f:\n return f.read(= )\n\n def _prepare_tcod(self, **kwargs):\n \"\"\"\n Write = the given CIF to a string of format TCOD CIF.\n \"\"\"\n from= aiida.tools.dbexporters.tcod import export_cif\n return export_cif(= self,**kwargs)\n\n def _get_object_ase(self):\n \"\"\"\n C= onverts CifData to ase.Atoms\n\n :return: an ase.Atoms object\n = \"\"\"\n return self.ase\n\n def _get_object_pycifrw(self):\n = \"\"\"\n Converts CifData to PyCIFRW.CifFile\n\n :retu= rn: a PyCIFRW.CifFile object\n \"\"\"\n return self.values\n\= n def _validate(self):\n \"\"\"\n Validate the structure.\= n \"\"\"\n from aiida.common.exceptions import ValidationErro= r\n\n super(CifData, self)._validate()\n\n try:\n = attr_md5 =3D self.get_attr('md5')\n except AttributeError:\n = raise ValidationError(\"attribute 'md5' not set.\")\n md5 =3D se= lf.generate_md5()\n if attr_md5 !=3D md5:\n raise Validat= ionError(\"Attribute 'md5' says '{}' but '{}' was \"\n = \"parsed instead.\".format(\n attr_md5, md5))\n= ", "function_name": "_get_aiida_structure_ase_inline"}, "4939": {"kinds": [= {"symbols": ["Sr"], "weights": [1.0], "mass": 87.62, "name": "Sr"}, {"symbo= ls": ["Zr"], "mass": 91.224, "weights": [1.0], "name": "Zr"}, {"symbols": [= "O"], "mass": 15.9994, "weights": [1.0], "name": "O"}], "pbc3": true, "pbc2= ": true, "pbc1": true, "sites": [{"position": [0.0, 0.0, 0.0], "kind_name":= "Sr"}, {"position": [2.0445, 2.0445, 2.0445], "kind_name": "Zr"}, {"positi= on": [2.0445, 2.0445, 0.0], "kind_name": "O"}, {"position": [2.0445, 1.2518= 9519042838e-16, 2.0445], "kind_name": "O"}, {"position": [2.50379038085676e= -16, 2.0445, 2.0445], "kind_name": "O"}], "cell": [[4.089, 0.0, 0.0], [2.50= 379038085676e-16, 4.089, 0.0], [2.50379038085676e-16, 2.50379038085676e-16,= 4.089]]}, "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"}, "4970": {"array|energy_accuracy": [3], "array|fer= mi_energy": [3], "array|forces": [3, 5, 3], "array|stress": [2, 3, 3], "arr= ay|energy": [3], "array|total_force": [3]}, "4969": {"volume": 68.367757158= 3511, "xml_warnings": [], "stress": [[0.568855243889908, 0.0, 0.0], [0.0, 0= .568855243889908, 0.0], [0.0, 0.0, 0.568855243889908]], "fermi_energy": 10.= 0244161938289, "number_of_species": 3, "parser_info": "AiiDA QE Basic Parse= r v0.1", "energy": -3628.68738554022, "warnings": ["Error while parsing str= ess tensor."], "stress_units": "GPascal", "total_force_units": "ev / angstr= om", "forces_units": "ev / angstrom", "energy_accuracy_units": "eV", "energ= y_units": "eV", "total_force": 0.0, "fermi_energy_units": "eV", "number_of_= bands": 24, "number_of_atoms": 5, "energy_accuracy": 1.2109065635517e-11, "= parser_warnings": ["QE pw run did not reach the end of the execution."]}, "= 4968": {"kinds": [{"symbols": ["Sr"], "weights": [1.0], "mass": 87.62, "nam= e": "Sr"}, {"symbols": ["Zr"], "mass": 91.224, "weights": [1.0], "name": "Z= r"}, {"symbols": ["O"], "mass": 15.9994, "weights": [1.0], "name": "O"}], "= pbc3": true, "pbc2": true, "pbc1": true, "sites": [{"position": [0.0, 0.0, = 0.0], "kind_name": "Sr"}, {"position": [2.06526456566664, 2.06526456566664,= 2.06526456566664], "kind_name": "Zr"}, {"position": [2.06526456566664, 2.0= 6526456566664, 0.0], "kind_name": "O"}, {"position": [2.06526456566664, 0.0= , 2.06526456566664], "kind_name": "O"}, {"position": [0.0, 2.06526456566664= , 2.06526456566664], "kind_name": "O"}], "cell": [[4.13052913133328, 0.0, 0= .0], [0.0, 4.13052913133328, 0.0], [0.0, 0.0, 4.13052913133328]]}, "4967": = {}, "4768": {"element": "Sr", "md5": "75715fe6d3c8d996864f4ed512eac87f", "f= ilename": "Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF"}, "4956": {"remote_path": "/= home/aiida/aiida_run/af/fb/8901-6689-4bdd-8b31-500f522f377f"}}} ; quoted-printable 14 aiida/metadata.json 7a05e7807f7340af2989f4b24f2f3bdd 4e45c6506df1b1a69e2a645873f2a28558da7bf0 ? ? '{"export_version": "0.2", "aiida_version": "0.6.0", "unique_identifiers": {"aiida.backends.djsite.db.models.DbComputer": "uuid", "aiida.backends.djsite.db.models.DbGroup": "uuid", "aiida.backends.djsite.db.models.DbUser": "email", "aiida.backends.djsite.db.models.DbNode": "uuid", "aiida.backends.djsite.db.models.DbAttribute": null, "aiida.backends.djsite.db.models.DbLink": null}, "all_fields_info": {"aiida.backends.djsite.db.models.DbComputer": {"description": {}, "transport_params": {}, "hostname": {}, "enabled": {}, "name": {}, "transport_type": {}, "metadata": {}, "scheduler_type": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbLink": {"input": {"related_name": "output_links", "requires": "aiida.backends.djsite.db.models.DbNode"}, "label": {}, "type": {}, "output": {"related_name": "input_links", "requires": "aiida.backends.djsite.db.models.DbNode"}}, "aiida.backends.djsite.db.models.DbUser": {"first_name": {}, "last_name": {}, "email": {}, "institution": {}}, "aiida.backends.djsite.db.models.DbNode": {"nodeversion": {}, "description": {}, "dbcomputer": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbComputer"}, "ctime": {"convert_type": "date"}, "user": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbUser"}, "mtime": {"convert_type": "date"}, "label": {}, "type": {}, "public": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbAttribute": {"dbnode": {"related_name": "dbattributes", "requires": "aiida.backends.djsite.db.models.DbNode"}, "dval": {"convert_type": "date"}, "datatype": {}, "fval": {}, "tval": {}, "key": {}, "ival": {}, "bval": {}}, "aiida.backends.djsite.db.models.DbGroup": {"description": {}, "name": {}, "user": {"related_name": "dbgroups", "requires": "aiida.backends.djsite.db.models.DbUser"}, "time": {"convert_type": "date"}, "type": {}, "uuid": {}}}}' . 15 aiida/nodes/ . . ? ? . . 16 aiida/nodes/04/ . . ? ? . . 17 aiida/nodes/04/c5/ . . ? ? . . 18 aiida/nodes/04/c5/409f-b732-48fd-90af-c32facc2d783/ . . ? ? . . 19 aiida/nodes/04/c5/409f-b732-48fd-90af-c32facc2d783/path/ . . ? ? . . 20 aiida/nodes/08/ . . ? ? . . 21 aiida/nodes/08/8b/ . . ? ? . . 22 aiida/nodes/08/8b/f0ee-e76e-4daf-af29-8e99af2fe97d/ . . ? ? . . 23 aiida/nodes/08/8b/f0ee-e76e-4daf-af29-8e99af2fe97d/path/ . . ? ? . . 24 aiida/nodes/18/ . . ? ? . . 25 aiida/nodes/18/d9/ . . ? ? . . 26 aiida/nodes/18/d9/2e5e-9e6d-4c15-a2c2-d3f1fd27fcec/ . . ? ? . . 27 aiida/nodes/18/d9/2e5e-9e6d-4c15-a2c2-d3f1fd27fcec/path/ . . ? ? . . 28 aiida/nodes/1b/ . . ? ? . . 29 aiida/nodes/1b/bb/ . . ? ? . . 30 aiida/nodes/1b/bb/b79d-a2b9-4bef-a939-a996bb41bd78/ . . ? ? . . 31 aiida/nodes/1b/bb/b79d-a2b9-4bef-a939-a996bb41bd78/path/ . . ? ? . . 32 aiida/nodes/1b/bb/b79d-a2b9-4bef-a939-a996bb41bd78/path/Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF 75715fe6d3c8d996864f4ed512eac87f 8db3577e8e8c5562d5fe3236cdff0c2b50702b68 ? ? ; Generated using "atomic" code by A. 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 1.40 1.60 0.0 5P 3 1 0.00 0.00 1.40 1.60 0.0 4D 3 2 0.00 0.05 1.20 1.70 0.0 4D 3 2 0.00 1.00 1.20 1.70 0.0 2.399689383038201E-005 2.429873759655322E-005 2.460437808991006E-005 2.491386306740142E-005 2.522724088668473E-005 2.554456051368181E-005 2.586587153022996E-005 2.619122414182925E-005 2.652066918548712E-005 2.685425813766196E-005 2.719204312230624E-005 2.753407691901101E-005 2.788041297125290E-005 2.823110539474465E-005 2.858620898589100E-005 2.894577923035048E-005 2.930987231170535E-005 2.967854512024033E-005 3.005185526183177E-005 3.042986106694889E-005 3.081262159976775E-005 3.120019666740033E-005 3.159264682923949E-005 3.199003340642144E-005 3.239241849140739E-005 3.279986495768552E-005 3.321243646959512E-005 3.363019749227433E-005 3.405321330173284E-005 3.448154999505158E-005 3.491527450071030E-005 3.535445458904544E-005 3.579915888283931E-005 3.624945686804255E-005 3.670541890463155E-005 3.716711623760215E-005 3.763462100810196E-005 3.810800626470252E-005 3.858734597481324E-005 3.907271503623913E-005 3.956418928888349E-005 4.006184552659820E-005 4.056576150918290E-005 4.107601597453506E-005 4.159268865095308E-005 4.211586026959380E-005 4.264561257708702E-005 4.318202834830858E-005 4.372519139931405E-005 4.427518660043530E-005 4.483209988954142E-005 4.539601828546690E-005 4.596702990160841E-005 4.654522395969265E-005 4.713069080371763E-005 4.772352191406882E-005 4.832380992181334E-005 4.893164862317371E-005 4.954713299418362E-005 5.017035920552833E-005 5.080142463757130E-005 5.144042789557019E-005 5.208746882508413E-005 5.274264852757471E-005 5.340606937620353E-005 5.407783503182787E-005 5.475805045919814E-005 5.544682194335879E-005 5.614425710625548E-005 5.685046492355143E-005 5.756555574165487E-005 5.828964129496097E-005 5.902283472331061E-005 5.976525058966861E-005 6.051700489802463E-005 6.127821511151879E-005 6.204900017079560E-005 6.282948051258878E-005 6.361977808853956E-005 6.442001638425219E-005 6.523032043858838E-005 6.605081686320523E-005 6.688163386233838E-005 6.772290125283422E-005 6.857475048443417E-005 6.943731466031372E-005 7.031072855788028E-005 7.119512864983228E-005 7.209065312548338E-005 7.299744191235497E-005 7.391563669803980E-005 7.484538095234125E-005 7.578681994969061E-005 7.674010079184652E-005 7.770537243088018E-005 7.868278569244896E-005 7.967249329936356E-005 8.067464989545113E-005 8.168941206971865E-005 8.271693838082053E-005 8.375738938183334E-005 8.481092764534279E-005 8.587771778884601E-005 8.695792650047321E-005 8.805172256503347E-005 8.915927689038714E-005 9.028076253415090E-005 9.141635473073825E-005 9.256623091874022E-005 9.373057076865078E-005 9.490955621094027E-005 9.610337146448272E-005 9.731220306534032E-005 9.853623989591001E-005 9.977567321443705E-005 1.010306966848990E-004 1.023015064072666E-004 1.035883009481443E-004 1.048912813717971E-004 1.062106512715673E-004 1.075466168016860E-004 1.088993867094852E-004 1.102691723680152E-004 1.116561878090721E-004 1.130606497566405E-004 1.144827776607571E-004 1.159227937318002E-004 1.173809229752106E-004 1.188573932266491E-004 1.203524351875967E-004 1.218662824614012E-004 1.233991715897792E-004 1.249513420897757E-004 1.265230364911891E-004 1.281145003744674E-004 1.297259824090803E-004 1.313577343923741E-004 1.330100112889161E-004 1.346830712703329E-004 1.363771757556506E-004 1.380925894521417E-004 1.398295803966862E-004 1.415884199976532E-004 1.433693830773086E-004 1.451727479147571E-004 1.469987962894237E-004 1.488478135250818E-004 1.507200885344364E-004 1.526159138642669E-004 1.545355857411382E-004 1.564794041176867E-004 1.584476727194884E-004 1.604406990925168E-004 1.624587946511974E-004 1.645022747270674E-004 1.665714586180460E-004 1.686666696383259E-004 1.707882351688918E-004 1.729364867086740E-004 1.751117599263467E-004 1.773143947127754E-004 1.795447352341271E-004 1.818031299856456E-004 1.840899318461055E-004 1.864054981329507E-004 1.887501906581237E-004 1.911243757846024E-004 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1.324992975334628E-027 5.673994346224704E-028 2.403609815123517E-028 1.007116362282950E-028 4.173266029131356E-029 1.709986149795459E-029 6.927361099401538E-030 2.774211743721274E-030 1.098107818250643E-030 4.295564266846746E-031 1.660354323966956E-031 6.340467796114128E-032 2.391749091335799E-032 8.910800509204534E-033 3.278360906075597E-033 1.190877360309942E-033 4.270492712724601E-034 1.511538311730802E-034 5.279821432800601E-035 1.819725943564259E-035 6.187372793105138E-036 2.075133645461017E-036 6.863574768736785E-037 2.238428609728659E-037 7.196939089646209E-038 2.280795029923612E-038 7.123275030290678E-039 2.192039484664921E-039 6.645251386281019E-040 1.984207100168591E-040 5.834347033625004E-041 1.689053007792611E-041 4.813434841833938E-042 ; . 33 aiida/nodes/1f/ . . ? ? . . 34 aiida/nodes/1f/57/ . . ? ? . . 35 aiida/nodes/1f/57/f460-3c88-401c-bd59-c71d6a535aaa/ . . ? ? . . 36 aiida/nodes/1f/57/f460-3c88-401c-bd59-c71d6a535aaa/path/ . . ? ? . . 37 aiida/nodes/1f/57/f460-3c88-401c-bd59-c71d6a535aaa/path/_scheduler-stderr.txt 43aadce4ab368d6b62e8697a17c4d939 37f534edae06705420b69f826a98c26887611212 ? ? ;=>> PBS: job killed: walltime 609 exceeded limit 600 mpirun: killing job... ; . 38 aiida/nodes/1f/57/f460-3c88-401c-bd59-c71d6a535aaa/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 39 aiida/nodes/1f/57/f460-3c88-401c-bd59-c71d6a535aaa/path/aiida.out 4e8be3a72de9ef1ea654207194a3c341 92b1996359b9f740916d3730bc38b9095cba56af ? ? ; Program PWSCF v.5.1 starts on 4Nov2016 at 16:22:37 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 1709 861 261 52971 18853 3191 bravais-lattice index = 0 lattice parameter (alat) = 7.7271 a.u. unit-cell volume = 461.3685 (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 = SLA PW PSX PSC ( 1 4 10 8 0) nstep = 50 celldm(1)= 7.727090 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 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. # 2 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 PseudoPot. # 3 for Zr read from file: ./pseudo/zr_pbesol_v1.uspp.F.UPF MD5 check sum: f29f2a20533738a515abe666fee35838 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 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 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Zr 12.00 91.22400 Zr( 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 Zr 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 Zr 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: 52971 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 18853 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 2373, 24) NL pseudopotentials 2.72 Mb ( 2373, 75) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.40 Mb ( 52971) G-vector shells 0.40 Mb ( 52971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.48 Mb ( 2373, 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= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.060782 starting charge 39.99095, renormalised to 40.00000 negative rho (up, down): 6.080E-02 0.000E+00 Starting wfc are 33 randomized atomic wfcs total cpu time spent up to now is 29.9 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 6.464E-02 0.000E+00 total cpu time spent up to now is 37.4 secs total energy = -265.95554412 Ry Harris-Foulkes estimate = -267.08223900 Ry estimated scf accuracy < 1.46759460 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 3.8 negative rho (up, down): 6.456E-02 0.000E+00 total cpu time spent up to now is 44.3 secs total energy = -265.89426291 Ry Harris-Foulkes estimate = -267.43526002 Ry estimated scf accuracy < 3.81114481 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 2.9 negative rho (up, down): 6.512E-02 0.000E+00 total cpu time spent up to now is 52.3 secs total energy = -266.69543876 Ry Harris-Foulkes estimate = -266.71247727 Ry estimated scf accuracy < 0.04712351 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 3.3 negative rho (up, down): 6.646E-02 0.000E+00 total cpu time spent up to now is 58.9 secs total energy = -266.69924421 Ry Harris-Foulkes estimate = -266.70292702 Ry estimated scf accuracy < 0.00828454 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 3.3 negative rho (up, down): 6.652E-02 0.000E+00 total cpu time spent up to now is 67.5 secs total energy = -266.70103644 Ry Harris-Foulkes estimate = -266.70126628 Ry estimated scf accuracy < 0.00052305 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 3.6 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 73.8 secs total energy = -266.70111071 Ry Harris-Foulkes estimate = -266.70111756 Ry estimated scf accuracy < 0.00001277 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 3.0 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 82.2 secs total energy = -266.70111468 Ry Harris-Foulkes estimate = -266.70111482 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-10, avg # of iterations = 2.2 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 89.0 secs total energy = -266.70111475 Ry Harris-Foulkes estimate = -266.70111478 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.1 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 97.5 secs total energy = -266.70111476 Ry Harris-Foulkes estimate = -266.70111476 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-12, avg # of iterations = 2.5 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 103.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -36.9578 -23.6124 -15.2774 -15.2774 -15.2774 -7.0507 -6.6493 -6.6493 -5.5938 -5.5938 -5.5938 7.7262 7.7262 7.7262 8.4469 8.4469 8.4469 9.3052 9.3052 9.3052 12.8900 12.8900 12.8900 14.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 2324 PWs) bands (ev): -36.9556 -23.6076 -15.4554 -15.2719 -15.2719 -7.2177 -6.6354 -6.1104 -5.5851 -5.5851 -5.3003 6.9146 7.5588 7.5588 7.8574 7.9523 7.9523 8.0714 9.2135 9.2135 13.1058 14.1909 14.1909 15.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2360 PWs) bands (ev): -36.9533 -23.6028 -15.6199 -15.2665 -15.2665 -7.4153 -6.6215 -5.5764 -5.5764 -5.4027 -5.0749 5.6198 7.2484 7.3555 7.3555 7.6047 7.6047 7.7518 9.1727 9.1727 13.3711 15.6629 15.6629 16.0441 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 ( 2340 PWs) bands (ev): -36.9533 -23.6022 -15.4543 -15.4510 -15.2668 -7.0575 -6.3290 -6.2600 -5.5723 -5.3436 -5.2209 6.3379 6.9236 7.1064 7.3698 7.5663 7.9311 8.1904 8.8362 9.0589 14.3125 14.3753 14.6516 16.0875 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 ( 2356 PWs) bands (ev): -36.9511 -23.5969 -15.6195 -15.4500 -15.2616 -7.0796 -6.3260 -5.9783 -5.5595 -5.0876 -5.0316 5.6062 5.8178 6.9809 7.1473 7.2675 7.7879 8.1179 8.9592 8.9934 14.5292 15.6478 15.7327 16.9230 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 ( 2360 PWs) bands (ev): -36.9488 -23.5911 -15.6191 -15.6191 -15.2568 -6.7654 -6.1841 -6.1841 -5.5425 -4.8550 -4.8550 5.1962 5.4884 5.7312 6.9526 6.9526 8.0460 8.0460 8.9100 9.4508 15.6533 15.6533 16.3242 16.3275 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 0.2500 ( 2332 PWs) bands (ev): -36.9511 -23.5969 -15.4489 -15.4477 -15.4477 -6.6769 -6.2150 -6.2150 -5.4737 -5.4737 -5.1450 6.1383 6.6891 6.6891 6.9826 6.9826 7.4675 8.6495 8.6495 8.9543 14.8256 14.8256 15.0781 16.1908 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 ( 2360 PWs) bands (ev): -36.9488 -23.5915 -15.6154 -15.4459 -15.4410 -6.6367 -6.0308 -5.9683 -5.6745 -5.2168 -5.0200 5.6055 5.8551 6.2879 6.5869 6.9663 7.3875 8.6498 8.8130 9.0577 15.1266 15.6924 16.0484 16.8918 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 ( 2340 PWs) bands (ev): -36.9466 -23.5861 -15.6113 -15.6113 -15.4370 -6.1085 -6.0360 -6.0360 -5.6592 -5.0603 -5.0603 5.4970 5.5535 5.7496 6.2890 6.2890 7.2027 8.9279 8.9279 9.4879 15.8868 15.8868 16.0531 16.7721 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 =-0.5000-0.5000-0.5000 ( 2320 PWs) bands (ev): -36.9444 -23.5812 -15.6035 -15.6035 -15.6035 -5.7714 -5.7714 -5.7714 -5.3814 -5.3814 -5.3814 5.5056 5.5056 5.9217 5.9217 5.9217 5.9849 9.5258 9.5258 9.5258 15.7504 15.7504 15.7504 17.1601 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 10.5995 ev ! total energy = -266.70111476 Ry Harris-Foulkes estimate = -266.70111476 Ry estimated scf accuracy < 7.0E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -57.16984477 Ry hartree contribution = 51.32396074 Ry xc contribution = -57.91098244 Ry ewald contribution = -202.94424829 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.655E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.655E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 53.26 0.00036207 0.00000000 0.00000000 53.26 0.00 0.00 0.00000000 0.00036207 0.00000000 0.00 53.26 0.00 0.00000000 0.00000000 0.00036207 0.00 0.00 53.26 kinetic stress (kbar) 20314.69 0.00 0.00 0.00 20314.69 0.00 0.00 0.00 20314.69 local stress (kbar) -5855.57 0.00 0.00 0.00 -5855.57 -0.00 0.00 -0.00 -5855.57 nonloc. stress (kbar) 6728.71 0.00 0.00 0.00 6728.71 0.00 0.00 0.00 6728.71 hartree stress (kbar) 5454.80 -0.00 -0.00 -0.00 5454.80 -0.00 -0.00 -0.00 5454.80 exc-cor stress (kbar) 383.87 0.00 0.00 0.00 383.87 0.00 0.00 0.00 383.87 corecor stress (kbar) -5403.98 -0.00 -0.00 -0.00 -5403.98 0.00 -0.00 0.00 -5403.98 ewald stress (kbar) -21569.26 -0.00 -0.00 -0.00 -21569.26 -0.00 -0.00 -0.00 -21569.26 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 = -266.7011147620 Ry new trust radius = 0.0388858199 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 474.01096 a.u.^3 ( 70.24118 Ang^3 ) CELL_PARAMETERS (angstrom) 4.126013011 0.000000000 0.000000000 0.000000000 4.126013011 0.000000000 0.000000000 0.000000000 4.126013011 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Zr 2.063006505 2.063006505 2.063006505 O 2.063006505 2.063006505 0.000000000 O 2.063006505 0.000000000 2.063006505 O 0.000000000 2.063006505 2.063006505 Writing output data file aiida.save Check: negative starting charge= -0.060782 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.060330 negative rho (up, down): 6.772E-02 0.000E+00 extrapolated charge 41.06661, renormalised to 40.00000 total cpu time spent up to now is 205.6 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.3 negative rho (up, down): 6.544E-02 0.000E+00 total cpu time spent up to now is 217.6 secs total energy = -266.59900511 Ry Harris-Foulkes estimate = -265.44374928 Ry estimated scf accuracy < 0.07784055 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 4.8 negative rho (up, down): 6.573E-02 0.000E+00 total cpu time spent up to now is 227.2 secs total energy = -266.68211961 Ry Harris-Foulkes estimate = -266.80403572 Ry estimated scf accuracy < 0.37586029 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 3.0 negative rho (up, down): 6.586E-02 0.000E+00 total cpu time spent up to now is 235.0 secs total energy = -266.70782663 Ry Harris-Foulkes estimate = -266.71543103 Ry estimated scf accuracy < 0.03829531 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-05, avg # of iterations = 2.0 negative rho (up, down): 6.586E-02 0.000E+00 total cpu time spent up to now is 240.6 secs total energy = -266.70645685 Ry Harris-Foulkes estimate = -266.70880928 Ry estimated scf accuracy < 0.02000645 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 2.3 negative rho (up, down): 6.587E-02 0.000E+00 total cpu time spent up to now is 247.1 secs total energy = -266.70531933 Ry Harris-Foulkes estimate = -266.70684097 Ry estimated scf accuracy < 0.01235137 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 1.4 negative rho (up, down): 6.592E-02 0.000E+00 total cpu time spent up to now is 254.0 secs total energy = -266.70325068 Ry Harris-Foulkes estimate = -266.70550737 Ry estimated scf accuracy < 0.00752762 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 3.2 negative rho (up, down): 6.597E-02 0.000E+00 total cpu time spent up to now is 259.9 secs total energy = -266.70344194 Ry Harris-Foulkes estimate = -266.70387417 Ry estimated scf accuracy < 0.00102524 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 3.4 negative rho (up, down): 6.596E-02 0.000E+00 total cpu time spent up to now is 267.2 secs total energy = -266.70361561 Ry Harris-Foulkes estimate = -266.70360273 Ry estimated scf accuracy < 0.00001656 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 2.5 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 275.0 secs total energy = -266.70361396 Ry Harris-Foulkes estimate = -266.70362394 Ry estimated scf accuracy < 0.00007993 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 2.0 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 281.0 secs total energy = -266.70359303 Ry Harris-Foulkes estimate = -266.70361497 Ry estimated scf accuracy < 0.00004818 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 3.2 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 289.4 secs total energy = -266.70359958 Ry Harris-Foulkes estimate = -266.70360003 Ry estimated scf accuracy < 0.00000170 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 1.9 negative rho (up, down): 6.602E-02 0.000E+00 total cpu time spent up to now is 295.0 secs total energy = -266.70359953 Ry Harris-Foulkes estimate = -266.70359970 Ry estimated scf accuracy < 0.00000054 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.0 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 300.7 secs total energy = -266.70359958 Ry Harris-Foulkes estimate = -266.70359959 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 1.9 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 307.8 secs total energy = -266.70359955 Ry Harris-Foulkes estimate = -266.70359959 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 2.0 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 314.9 secs total energy = -266.70359955 Ry Harris-Foulkes estimate = -266.70359956 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 2.8 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 321.2 secs total energy = -266.70359956 Ry Harris-Foulkes estimate = -266.70359956 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 2.8 negative rho (up, down): 6.603E-02 0.000E+00 total cpu time spent up to now is 328.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -37.4743 -24.0562 -15.7490 -15.7490 -15.7490 -7.3385 -6.9283 -6.9283 -6.0302 -6.0302 -6.0302 7.3650 7.3650 7.3650 8.1373 8.1373 8.1373 8.9090 8.9090 8.9090 12.4851 12.4851 12.4851 13.7179 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 0.2478 ( 2324 PWs) bands (ev): -37.4724 -24.0520 -15.9053 -15.7443 -15.7443 -7.4996 -6.9156 -6.4482 -6.0221 -6.0221 -5.7412 6.5597 7.2255 7.2255 7.5353 7.6501 7.6501 7.7795 8.8123 8.8123 12.6892 13.7342 13.7342 14.7173 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 0.0000-0.4955 ( 2360 PWs) bands (ev): -37.4705 -24.0478 -16.0512 -15.7396 -15.7396 -7.6890 -6.9028 -6.0141 -6.0141 -5.8056 -5.5253 5.3290 6.9451 7.0670 7.0670 7.2844 7.2844 7.4737 8.7680 8.7680 12.9376 15.1319 15.1319 15.5624 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 0.2478 0.2478 ( 2340 PWs) bands (ev): -37.4705 -24.0474 -15.9040 -15.9015 -15.7399 -7.3482 -6.6760 -6.5855 -6.0107 -5.7673 -5.6661 6.0636 6.5765 6.7594 7.0585 7.2861 7.6170 7.8721 8.5082 8.6440 13.8482 13.9071 14.2052 15.5377 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 0.2478-0.4955 ( 2356 PWs) bands (ev): -37.4686 -24.0427 -16.0505 -15.9002 -15.7354 -7.3713 -6.6495 -6.3790 -5.9992 -5.5297 -5.4688 5.3183 5.5729 6.6258 6.8726 6.9821 7.4811 7.8008 8.5711 8.6274 14.0495 15.1204 15.2485 16.4272 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 = 0.0000-0.4955-0.4955 ( 2360 PWs) bands (ev): -37.4667 -24.0377 -16.0498 -16.0498 -15.7312 -7.0477 -6.5732 -6.5732 -5.9843 -5.3015 -5.3015 4.9713 5.2245 5.4153 6.6903 6.6903 7.7244 7.7244 8.4773 9.1033 15.1257 15.1257 15.8369 15.8426 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 = 0.2478 0.2478 0.2478 ( 2332 PWs) bands (ev): -37.4686 -24.0427 -15.8995 -15.8984 -15.8984 -7.0122 -6.5634 -6.5634 -5.8933 -5.8933 -5.5921 5.8714 6.4053 6.4053 6.6499 6.6499 7.0784 8.3248 8.3248 8.6261 14.3649 14.3649 14.5735 15.6893 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 = 0.2478 0.2478-0.4955 ( 2360 PWs) bands (ev): -37.4667 -24.0381 -16.0468 -15.8967 -15.8927 -6.9734 -6.3698 -6.3687 -6.1017 -5.6495 -5.4584 5.3198 5.6068 6.0216 6.3007 6.6230 7.0128 8.3302 8.4803 8.7264 14.6300 15.1969 15.5368 16.5767 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 = 0.2478-0.4955-0.4955 ( 2340 PWs) bands (ev): -37.4648 -24.0334 -16.0432 -16.0432 -15.8892 -6.4469 -6.4323 -6.4323 -6.0881 -5.4917 -5.4917 5.2327 5.3064 5.4380 6.0203 6.0203 6.8302 8.5958 8.5958 9.1387 15.3776 15.3776 15.5921 16.2411 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 =-0.4955-0.4955-0.4955 ( 2320 PWs) bands (ev): -37.4629 -24.0291 -16.0365 -16.0365 -16.0365 -6.1885 -6.1885 -6.1885 -5.7844 -5.7844 -5.7844 5.2409 5.2409 5.6332 5.6525 5.6525 5.6525 9.1748 9.1748 9.1748 15.3059 15.3059 15.3059 16.5652 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 10.0244 ev ! total energy = -266.70359956 Ry Harris-Foulkes estimate = -266.70359956 Ry estimated scf accuracy < 5.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -59.77728375 Ry hartree contribution = 52.01289761 Ry xc contribution = -57.81550655 Ry ewald contribution = -201.12370687 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.603E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.603E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 5.69 0.00003867 0.00000000 0.00000000 5.69 0.00 0.00 0.00000000 0.00003867 0.00000000 0.00 5.69 0.00 0.00000000 0.00000000 0.00003867 0.00 0.00 5.69 kinetic stress (kbar) 19716.51 0.00 0.00 0.00 19716.51 0.00 0.00 0.00 19716.51 local stress (kbar) -5953.58 0.00 -0.00 0.00 -5953.58 -0.00 -0.00 -0.00 -5953.58 nonloc. stress (kbar) 6544.73 0.00 0.00 0.00 6544.73 0.00 0.00 0.00 6544.73 hartree stress (kbar) 5380.58 -0.00 -0.00 -0.00 5380.58 0.00 -0.00 0.00 5380.58 exc-cor stress (kbar) 382.20 0.00 0.00 0.00 382.20 0.00 0.00 0.00 382.20 corecor stress (kbar) -5259.11 0.00 -0.00 0.00 -5259.11 0.00 -0.00 0.00 -5259.11 ewald stress (kbar) -20805.65 -0.00 -0.00 -0.00 -20805.65 -0.00 -0.00 -0.00 -20805.65 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 = -266.7011147620 Ry enthalpy new = -266.7035995553 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0047660560 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 475.56915 a.u.^3 ( 70.47208 Ang^3 ) CELL_PARAMETERS (angstrom) 4.130529131 0.000000000 0.000000000 0.000000000 4.130529131 0.000000000 0.000000000 0.000000000 4.130529131 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Zr 2.065264566 2.065264566 2.065264566 O 2.065264566 2.065264566 0.000000000 O 2.065264566 0.000000000 2.065264566 O 0.000000000 2.065264566 2.065264566 Writing output data file aiida.save Check: negative starting charge= -0.060330 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.060269 negative rho (up, down): 6.616E-02 0.000E+00 extrapolated charge 40.13103, renormalised to 40.00000 total cpu time spent up to now is 431.2 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.2 negative rho (up, down): 6.589E-02 0.000E+00 total cpu time spent up to now is 440.2 secs total energy = -266.70212648 Ry Harris-Foulkes estimate = -266.54696021 Ry estimated scf accuracy < 0.00111991 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 4.8 negative rho (up, down): 6.593E-02 0.000E+00 total cpu time spent up to now is 449.8 secs total energy = -266.70328299 Ry Harris-Foulkes estimate = -266.70507813 Ry estimated scf accuracy < 0.00560825 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 3.0 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 456.9 secs total energy = -266.70368901 Ry Harris-Foulkes estimate = -266.70379353 Ry estimated scf accuracy < 0.00052525 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.5 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 463.8 secs total energy = -266.70365637 Ry Harris-Foulkes estimate = -266.70370188 Ry estimated scf accuracy < 0.00027594 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 1.4 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 470.5 secs total energy = -266.70365028 Ry Harris-Foulkes estimate = -266.70366423 Ry estimated scf accuracy < 0.00012748 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-07, avg # of iterations = 1.0 negative rho (up, down): 6.595E-02 0.000E+00 total cpu time spent up to now is 476.4 secs total energy = -266.70362349 Ry Harris-Foulkes estimate = -266.70365212 Ry estimated scf accuracy < 0.00008390 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 3.5 negative rho (up, down): 6.595E-02 0.000E+00 total cpu time spent up to now is 483.7 secs total energy = -266.70362959 Ry Harris-Foulkes estimate = -266.70363244 Ry estimated scf accuracy < 0.00000607 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 2.9 negative rho (up, down): 6.595E-02 0.000E+00 total cpu time spent up to now is 491.5 secs total energy = -266.70363102 Ry Harris-Foulkes estimate = -266.70363100 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.4 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 498.8 secs total energy = -266.70363104 Ry Harris-Foulkes estimate = -266.70363105 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 1.0 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 505.5 secs total energy = -266.70363099 Ry Harris-Foulkes estimate = -266.70363104 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.9 negative rho (up, down): 6.594E-02 0.000E+00 total cpu time spent up to now is 512.5 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 6.4E-09 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 1.4 negative rho (up, down): 6.595E-02 0.000E+00 total cpu time spent up to now is 518.9 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 4.7E-09 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 1.0 negative rho (up, down): 6.595E-02 0.000E+00 total cpu time spent up to now is 525.4 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 3.1E-09 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-12, avg # of iterations = 1.0 negative rho (up, down): 6.596E-02 0.000E+00 total cpu time spent up to now is 531.5 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 7.9E-10 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-12, avg # of iterations = 2.0 negative rho (up, down): 6.596E-02 0.000E+00 total cpu time spent up to now is 538.2 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 7.3E-10 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 1.0 negative rho (up, down): 6.596E-02 0.000E+00 total cpu time spent up to now is 545.5 secs total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 7.7E-11 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-13, avg # of iterations = 2.0 negative rho (up, down): 6.596E-02 0.000E+00 total cpu time spent up to now is 552.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -37.5365 -24.1097 -15.8059 -15.8059 -15.8059 -7.3727 -6.9617 -6.9617 -6.0827 -6.0827 -6.0827 7.3219 7.3219 7.3219 8.1003 8.1003 8.1003 8.8620 8.8620 8.8620 12.4364 12.4364 12.4364 13.6535 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 0.2475 ( 2324 PWs) bands (ev): -37.5346 -24.1055 -15.9598 -15.8013 -15.8013 -7.5334 -6.9491 -6.4884 -6.0747 -6.0747 -5.7941 6.5175 7.1856 7.1856 7.4969 7.6140 7.6140 7.7445 8.7648 8.7648 12.6391 13.6793 13.6793 14.6600 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 0.0000-0.4950 ( 2360 PWs) bands (ev): -37.5327 -24.1013 -16.1035 -15.7967 -15.7967 -7.7219 -6.9364 -6.0667 -6.0667 -5.8533 -5.5793 5.2943 6.9089 7.0326 7.0326 7.2460 7.2460 7.4404 8.7201 8.7201 12.8855 15.0683 15.0683 15.5046 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 0.2475 0.2475 ( 2340 PWs) bands (ev): -37.5327 -24.1009 -15.9584 -15.9560 -15.7969 -7.3831 -6.7177 -6.6243 -6.0635 -5.8180 -5.7194 6.0307 6.5353 6.7181 7.0212 7.2525 7.5797 7.8340 8.4689 8.5948 13.7924 13.8509 14.1514 15.4717 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 0.2475-0.4950 ( 2356 PWs) bands (ev): -37.5308 -24.0964 -16.1027 -15.9547 -15.7925 -7.4064 -6.6881 -6.4271 -6.0522 -5.5826 -5.5209 5.2839 5.5436 6.5836 6.8398 6.9479 7.4445 7.7630 8.5210 8.5877 13.9919 15.0571 15.1900 16.2282 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 = 0.0000-0.4950-0.4950 ( 2360 PWs) bands (ev): -37.5290 -24.0914 -16.1020 -16.1020 -15.7884 -7.0815 -6.6198 -6.6198 -6.0375 -5.3546 -5.3546 4.9444 5.1930 5.3777 6.6589 6.6589 7.6860 7.6860 8.4259 9.0617 15.0625 15.0625 15.7779 15.7844 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 = 0.2475 0.2475 0.2475 ( 2332 PWs) bands (ev): -37.5309 -24.0964 -15.9540 -15.9529 -15.9529 -7.0522 -6.6053 -6.6053 -5.9435 -5.9435 -5.6456 5.8394 6.3710 6.3710 6.6107 6.6107 7.0323 8.2860 8.2860 8.5868 14.3094 14.3094 14.5129 15.6291 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 = 0.2475 0.2475-0.4950 ( 2360 PWs) bands (ev): -37.5290 -24.0918 -16.0991 -15.9512 -15.9474 -7.0137 -6.4179 -6.4089 -6.1532 -5.7013 -5.5106 5.2857 5.5771 5.9898 6.2663 6.5821 6.9686 8.2920 8.4405 8.6867 14.5704 15.1373 15.4750 16.5124 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 = 0.2475-0.4950-0.4950 ( 2340 PWs) bands (ev): -37.5271 -24.0872 -16.0955 -16.0955 -15.9439 -6.4871 -6.4798 -6.4798 -6.1398 -5.5431 -5.5431 5.2011 5.2770 5.4008 5.9882 5.9882 6.7860 8.5561 8.5561 9.0969 15.3163 15.3163 15.5368 16.1768 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 =-0.4950-0.4950-0.4950 ( 2320 PWs) bands (ev): -37.5253 -24.0830 -16.0890 -16.0890 -16.0890 -6.2388 -6.2388 -6.2388 -5.8322 -5.8322 -5.8322 5.2093 5.2093 5.5914 5.6205 5.6205 5.6205 9.1329 9.1329 9.1329 15.2526 15.2526 15.2526 16.4939 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 9.9604 ev ! total energy = -266.70363101 Ry Harris-Foulkes estimate = -266.70363101 Ry estimated scf accuracy < 8.9E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -60.09263225 Ry hartree contribution = 52.09691786 Ry xc contribution = -57.80410869 Ry ewald contribution = -200.90380794 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.596E-02 0.000E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.596E-02 0.000E+00 ; . 40 aiida/nodes/1f/57/f460-3c88-401c-bd59-c71d6a535aaa/path/data-file.xml 6e721748e7ff2c09f294d636c8c22f2d 158f749c8eb7c29ff6a3c34749b5840e89a51c17 ? ? ;
F T F F None free 7.727090157369395E+000 7.727090157369395E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.805568842125935E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.805568842125935E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.805568842125935E+000 9.899458083909275E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.899458083909275E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.899458083909275E-001 1.200000000000000E+000 5 3 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sr 8.762000000000000E+001 Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF Zr 9.122400000000000E+001 zr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 2.250000000000000E+001 1.800000000000000E+002 2373 F 52971 18853 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC F 0 T -1 5.000000000000000E-003 F F 10 0.000000000000000E+000 1 1 1 1 1 1 1 1 10 1 F 33 24 4.000000000000000E+001 3.683905381741206E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3.125000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.477573379877141E-001 1.875000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 -4.955146759754283E-001 9.375000000000000E-002 0.000000000000000E+000 2.477573379877141E-001 2.477573379877141E-001 3.750000000000000E-001 0.000000000000000E+000 2.477573379877141E-001 -4.955146759754283E-001 3.750000000000000E-001 0.000000000000000E+000 -4.955146759754283E-001 -4.955146759754283E-001 9.375000000000000E-002 2.477573379877141E-001 2.477573379877141E-001 2.477573379877141E-001 2.500000000000000E-001 2.477573379877141E-001 2.477573379877141E-001 -4.955146759754283E-001 3.750000000000000E-001 2.477573379877141E-001 -4.955146759754283E-001 -4.955146759754283E-001 1.875000000000000E-001 -4.955146759754283E-001 -4.955146759754283E-001 -4.955146759754283E-001 3.125000000000000E-002 2373 2373 2324 2360 2340 2356 2360 2332 2360 2340 2320 ; . 41 aiida/nodes/30/ . . ? ? . . 42 aiida/nodes/30/d6/ . . ? ? . . 43 aiida/nodes/30/d6/53eb-c1b8-44e8-afa4-7bcabd7b5e0a/ . . ? ? . . 44 aiida/nodes/30/d6/53eb-c1b8-44e8-afa4-7bcabd7b5e0a/path/ . . ? ? . . 45 aiida/nodes/3b/ . . ? ? . . 46 aiida/nodes/3b/18/ . . ? ? . . 47 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . . 48 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . . 49 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734 807ee286bfb58ec096ad1ba277bccd1177d75c62 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.74642727000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66011640200 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 6.00000000000 Z valence -31.69976978410 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 9.65224759654E-05 1.03468744119E-04 1.10533749032E-04 1.17719520345E-04 1.25028122389E-04 1.32461654785E-04 1.40022253043E-04 1.47712089177E-04 1.55533372328E-04 1.63488349398E-04 1.71579305700E-04 1.79808565607E-04 1.88178493228E-04 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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 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-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 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aiida/nodes/ab/6a/55cf-c5ad-4451-bcd3-01da65d7fc49/path/zr_pbesol_v1.uspp.F.UPF f29f2a20533738a515abe666fee35838 0ca6c0006c1b4139ed7f63eef833c16e5edaaadc ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.80000000000 -4.00229788400 4P 4 1 6.00 0.00000000000 2.00000000000 -2.38352772300 4D 4 2 2.00 0.00000000000 2.20000000000 -0.26547161300 5S 5 0 2.00 0.00000000000 1.80000000000 -0.32814937700 5P 5 1 0.00 0.00000000000 2.00000000000 -0.10683291100 0 Version Number Zr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 12.00000000000 Z valence -98.55450271230 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 Number of 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7.23042938010E-08 7.61954413048E-08 8.02936677356E-08 8.46100266279E-08 8.91558644499E-08 9.39435771265E-08 9.89856831552E-08 1.04295748285E-07 1.09887887417E-07 1.15777011248E-07 1.21978756501E-07 1.28509645562E-07 1.35387075188E-07 1.42629180452E-07 1.50255416493E-07 1.58285811835E-07 1.66741883204E-07 1.75645866192E-07 1.85021470646E-07 1.94893577107E-07 2.05288257585E-07 2.16233069777E-07 2.27756982884E-07 2.39890484724E-07 2.52665682194E-07 2.66116309986E-07 2.80277938818E-07 2.95188051533E-07 3.10885854367E-07 3.27412931902E-07 3.44812814627E-07 3.63131480775E-07 3.82417157431E-07 4.02720691444E-07 4.24095708810E-07 4.46598322691E-07 4.70287887843E-07 4.95226965747E-07 5.21480706578E-07 5.49118700720E-07 5.78213413727E-07 6.08841261174E-07 6.41082990522E-07 6.75023060923E-07 7.10750943095E-07 7.48360141577E-07 7.87949795019E-07 8.29623426704E-07 8.73490745950E-07 9.19666667330E-07 9.68272324715E-07 1.01943523207E-06 1.07328948799E-06 1.12997642023E-06 1.18964422471E-06 1.25244966451E-06 1.31855674865E-06 1.38813921060E-06 1.46137845929E-06 1.53846708893E-06 1.61960604796E-06 1.70500819484E-06 1.79489650018E-06 1.88950648456E-06 1.98908514354E-06 2.09389308444E-06 2.20420418706E-06 2.32030663562E-06 2.44250392104E-06 2.57111501928E-06 2.70647629977E-06 2.84894077711E-06 2.99888061079E-06 3.15668727481E-06 3.32277257272E-06 3.49756973395E-06 3.68153538765E-06 3.87514853991E-06 4.07891508409E-06 4.29336586642E-06 4.51906034514E-06 4.75658651150E-06 5.00656407566E-06 5.26964382246E-06 5.54651197321E-06 5.83788951010E-06 6.14453558357E-06 6.46724870861E-06 6.80686963123E-06 7.16428240033E-06 7.54041781730E-06 7.93625484529E-06 8.35282376748E-06 8.79120888275E-06 9.25255064827E-06 9.73804943096E-06 1.02489687523E-05 1.07866362153E-05 1.13524518660E-05 1.19478857094E-05 1.25744864562E-05 1.32338834064E-05 1.39277897430E-05 1.46580099404E-05 1.54264408392E-05 1.62350800389E-05 1.70860276619E-05 1.79814945532E-05 1.89238071494E-05 1.99154121943E-05 2.09588852204E-05 2.20569351833E-05 2.32124133684E-05 2.44283190347E-05 2.57078082152E-05 2.70542022812E-05 2.84709933656E-05 2.99618599530E-05 3.15306681048E-05 3.31814884528E-05 3.49186023147E-05 3.67465150809E-05 3.86699668680E-05 4.06939444855E-05 4.28236958215E-05 4.50647410118E-05 4.74228889125E-05 4.99042505090E-05 5.25152563158E-05 5.52626704068E-05 5.81536112689E-05 6.11955660295E-05 6.43964141163E-05 6.77644442381E-05 7.13083767803E-05 7.50373871499E-05 7.89611277912E-05 8.30897546898E-05 8.74339516947E-05 9.20049598595E-05 9.68146051635E-05 1.01875328048E-04 1.07200219344E-04 1.12803046949E-04 1.18698299844E-04 1.24901216891E-04 1.31427832925E-04 1.38295013947E-04 1.45520505489E-04 1.53122975127E-04 1.61122059917E-04 1.69538420363E-04 1.78393788052E-04 1.87711025930E-04 1.97514184055E-04 2.07828563082E-04 2.18680774614E-04 2.30098818977E-04 2.42112141620E-04 2.54751725847E-04 2.68050155016E-04 2.82041709901E-04 2.96762444839E-04 3.12250289263E-04 3.28545134688E-04 3.45688945560E-04 3.63725858540E-04 3.82702299801E-04 4.02667099384E-04 4.23671616206E-04 4.45769872458E-04 4.69018682123E-04 4.93477803138E-04 5.19210083149E-04 5.46281623957E-04 5.74761938380E-04 6.04724140982E-04 6.36245118843E-04 6.69405731324E-04 7.04291013141E-04 7.40990390912E-04 7.79597900619E-04 8.20212431780E-04 8.62937970882E-04 9.07883861103E-04 9.55165081124E-04 1.00490252754E-03 1.05722331720E-03 1.11226110522E-03 1.17015642163E-03 1.23105700853E-03 1.29511820648E-03 1.36250331584E-03 1.43338402177E-03 1.50794081175E-03 1.58636340547E-03 1.66885125583E-03 1.75561400269E-03 1.84687201223E-03 1.94285690496E-03 2.04381213108E-03 2.14999354897E-03 2.26167006613E-03 2.37912428220E-03 2.50265317143E-03 2.63256881200E-03 2.76919912353E-03 2.91288867320E-03 3.06399948076E-03 3.22291191243E-03 3.39002555953E-03 3.56576020828E-03 3.75055683276E-03 3.94487862469E-03 4.14921210683E-03 4.36406824407E-03 4.58998368228E-03 4.82752194387E-03 5.07727479246E-03 5.33986355698E-03 5.61594058666E-03 5.90619073787E-03 6.21133293842E-03 6.53212181981E-03 6.86934942464E-03 7.22384697774E-03 7.59648676896E-03 7.98818405379E-03 8.39989912244E-03 8.83263937106E-03 9.28746151833E-03 9.76547390826E-03 1.02678388704E-02 1.07957752275E-02 1.13505608800E-02 1.19335354755E-02 1.25461032471E-02 1.31897358736E-02 1.38659755372E-02 1.45764380327E-02 1.53228160406E-02 1.61068824673E-02 1.69304939766E-02 1.77955945719E-02 1.87042193478E-02 1.96584983679E-02 2.06606606332E-02 2.17130382287E-02 2.28180705390E-02 2.39783086597E-02 2.51964198574E-02 2.64751922157E-02 2.78175393736E-02 2.92265053724E-02 3.07052696350E-02 3.22571520613E-02 3.38856181686E-02 3.55942843998E-02 3.73869234487E-02 3.92674697230E-02 4.12400247684E-02 4.33088628707E-02 4.54784365518E-02 4.77533821781E-02 5.01385254680E-02 5.26388870866E-02 5.52596879700E-02 5.80063548596E-02 6.08845253241E-02 6.39000530406E-02 6.70590124419E-02 7.03677035305E-02 7.38326559613E-02 7.74606331927E-02 8.12586358277E-02 8.52339047985E-02 8.93939236713E-02 9.37464206739E-02 9.82993695689E-02 1.03060990142E-01 1.08039747355E-01 1.13244349823E-01 1.18683746776E-01 1.24367124103E-01 1.30303898554E-01 1.36503710754E-01 1.42976416166E-01 1.49732074230E-01 1.56780935515E-01 1.64133426240E-01 1.71800130695E-01 1.79791770425E-01 1.88119180914E-01 1.96793284475E-01 2.05825060193E-01 2.15225509483E-01 2.25005618022E-01 2.35176312885E-01 2.45748415200E-01 2.56732587423E-01 2.68139275553E-01 2.79978644969E-01 2.92260510744E-01 3.04994260672E-01 3.18188771934E-01 3.31852319979E-01 3.45992479775E-01 3.60616019008E-01 3.75728782460E-01 3.91335567796E-01 4.07439991716E-01 4.24044346853E-01 4.41149448345E-01 4.58754470698E-01 4.76856773728E-01 4.95451718464E-01 5.14532471940E-01 5.34089801858E-01 5.54111860117E-01 5.74583956715E-01 5.95488322972E-01 6.16803865972E-01 6.38505913520E-01 6.60565951805E-01 6.82951355692E-01 7.05625113688E-01 7.28545549076E-01 7.51666038575E-01 7.74934731642E-01 7.98294271931E-01 8.21681524850E-01 8.45027313648E-01 8.68256168726E-01 8.91286093343E-01 9.14028351914E-01 9.36387284389E-01 9.58260154381E-01 9.79537035650E-01 1.00010074548E+00 1.01982683082E+00 1.03858361674E+00 1.05623232439E+00 1.07262726864E+00 1.08761614380E+00 1.10104040833E+00 1.11273577779E+00 1.12253283675E+00 1.13025778010E+00 1.13573329338E+00 1.13877958283E+00 1.13921556348E+00 1.13686021469E+00 1.13153410942E+00 1.12306112421E+00 1.11127033248E+00 1.09599808414E+00 1.07709026926E+00 1.05440476241E+00 1.02781403866E+00 9.97207950112E-01 9.62496644363E-01 9.23613603742E-01 8.80518775944E-01 8.33201762101E-01 7.81685020362E-01 7.26027036646E-01 6.66325407207E-01 6.02719768896E-01 5.35394508473E-01 4.64581171969E-01 3.90560492616E-01 3.13663947088E-01 2.34274748520E-01 1.52828179850E-01 6.98111722128E-02 -1.42389667863E-02 -9.87367651483E-02 -1.83051822509E-01 -2.66513144474E-01 -3.48414635650E-01 -4.28021798117E-01 -5.04579662763E-01 -5.77321963436E-01 -6.45481544384E-01 -7.08301975042E-01 -7.65050335590E-01 -8.15031132922E-01 -8.57601320069E-01 -8.92186423103E-01 -9.18297843309E-01 -9.35551502786E-01 -9.43688159851E-01 -9.42595945520E-01 -9.32335992312E-01 -9.13172460034E-01 -8.85608848262E-01 -8.50433252256E-01 -8.08776222689E-01 -7.62663899761E-01 -7.09886431322E-01 -6.50536044995E-01 -5.84542015725E-01 -5.11980237622E-01 -4.33249924652E-01 -3.49356096558E-01 -2.62322083851E-01 -1.75797588537E-01 -9.59264620594E-02 -3.24105836814E-02 -1.51457691966E-03 1.71715203386E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.10595907247E-01 1 2 -1.51367241700E+00 2 2 -2.19580586023E+00 3 3 4.28396344438E+00 3 4 3.93533807561E+00 4 4 4.71416186257E+00 5 5 1.04780742473E+01 5 6 -1.15850352494E+01 6 6 1.33742465433E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -4.29117299399E-01 Q_int 0.00000000000E+00 -6.21036575103E-12 -2.52679077598E-11 -5.78315332559E-11 -1.04586559461E-10 -1.66245687286E-10 -2.43550009681E-10 -3.37270055845E-10 -4.48206872563E-10 -5.77193143954E-10 -7.25094350985E-10 -8.92809972138E-10 -1.08127472667E-09 -1.29145986195E-09 -1.52437448643E-09 -1.78106694981E-09 -2.06262627209E-09 -2.37018362319E-09 -2.70491385489E-09 -3.06803708697E-09 -3.46082034936E-09 -3.88457928234E-09 -4.34067989679E-09 -4.83054039647E-09 -5.35563306475E-09 -5.91748621776E-09 -6.51768622642E-09 -7.15787960980E-09 -7.83977520212E-09 -8.56514639612E-09 -9.33583346539E-09 -1.01537459685E-08 -1.10208652373E-08 -1.19392469536E-08 -1.29110238154E-08 -1.39384082973E-08 -1.50236955081E-08 -1.61692661483E-08 -1.73775895719E-08 -1.86512269550E-08 -1.99928345763E-08 -2.14051672120E-08 -2.28910816506E-08 -2.44535403297E-08 -2.60956151014E-08 -2.78204911291E-08 -2.96314709204E-08 -3.15319785023E-08 -3.35255637413E-08 -3.56159068155E-08 -3.78068228432E-08 -4.01022666726E-08 -4.25063378402E-08 -4.50232857012E-08 -4.76575147405E-08 -5.04135900686E-08 -5.32962431094E-08 -5.63103774871E-08 -5.94610751185E-08 -6.27536025180E-08 -6.61934173225E-08 -6.97861750444E-08 -7.35377360600E-08 -7.74541728415E-08 -8.15417774418E-08 -8.58070692396E-08 -9.02568029551E-08 -9.48979769449E-08 -9.97378417856E-08 -1.04783909158E-07 -1.10043961037E-07 -1.15526059208E-07 -1.21238555109E-07 -1.27190100016E-07 -1.33389655588E-07 -1.39846504771E-07 -1.46570263091E-07 -1.53570890331E-07 -1.60858702619E-07 -1.68444384937E-07 -1.76339004063E-07 -1.84554021964E-07 -1.93101309654E-07 -2.01993161534E-07 -2.11242310234E-07 -2.20861941963E-07 -2.30865712400E-07 -2.41267763134E-07 -2.52082738676E-07 -2.63325804058E-07 -2.75012663051E-07 -2.87159577010E-07 -2.99783384374E-07 -3.12901520844E-07 -3.26532040260E-07 -3.40693636209E-07 -3.55405664373E-07 -3.70688165659E-07 -3.86561890130E-07 -4.03048321769E-07 -4.20169704097E-07 -4.37949066682E-07 -4.56410252572E-07 -4.75577946671E-07 -4.95477705103E-07 -5.16135985601E-07 -5.37580178935E-07 -5.59838641443E-07 -5.82940728685E-07 -6.06916830259E-07 -6.31798405832E-07 -6.57618022413E-07 -6.84409392922E-07 -7.12207416091E-07 -7.41048217753E-07 -7.70969193557E-07 -8.02009053165E-07 -8.34207865977E-07 -8.67607108445E-07 -9.02249713021E-07 -9.38180118802E-07 -9.75444323927E-07 -1.01408993979E-06 -1.05416624714E-06 -1.09572425409E-06 -1.13881675618E-06 -1.18349839849E-06 -1.22982573989E-06 -1.27785731957E-06 -1.32765372580E-06 -1.37927766714E-06 -1.43279404604E-06 -1.48827003505E-06 -1.54577515564E-06 -1.60538135976E-06 -1.66716311418E-06 -1.73119748782E-06 -1.79756424203E-06 -1.86634592403E-06 -1.93762796359E-06 -2.01149877302E-06 -2.08804985064E-06 -2.16737588784E-06 -2.24957487981E-06 -2.33474824012E-06 -2.42300091927E-06 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aiida/nodes/af/fb/8901-6689-4bdd-8b31-500f522f377f/raw_input/.aiida/ . . ? ? . . 83 aiida/nodes/af/fb/8901-6689-4bdd-8b31-500f522f377f/raw_input/.aiida/calcinfo.json 6efdde568d41ee4f17b7e1fc8bf93f30 9ccebed6e0ce109665e1fe82993f12ae7a1847ca ? ? '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "uuid": "affb8901-6689-4bdd-8b31-500f522f377f", "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/ab/6a/55cf-c5ad-4451-bcd3-01da65d7fc49/path/zr_pbesol_v1.uspp.F.UPF", "./pseudo/zr_pbesol_v1.uspp.F.UPF"], ["/home/aiida/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "cmdline_params": ["-in", "aiida.in"], "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "remote_copy_list": []}' . 84 aiida/nodes/af/fb/8901-6689-4bdd-8b31-500f522f377f/raw_input/.aiida/job_tmpl.json 0e3f55098c67d268764db30cfb2aa0de 7223c9926b463520367f4578a77d64f161fa1645 ? ? '{"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-4941"}' . 85 aiida/nodes/af/fb/8901-6689-4bdd-8b31-500f522f377f/raw_input/_aiidasubmit.sh 2ae312e2ace7ddcaadab712af611026d 0a74be9925e6a7cbb81ab954d9f9f867478c32e7 ? ? ;#!/bin/bash #PBS -r n #PBS -m n #PBS -N aiida-4941 #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' ; . 86 aiida/nodes/af/fb/8901-6689-4bdd-8b31-500f522f377f/raw_input/aiida.in 4871e41752a8db5a65ebae8ba586312b ec3ff13a20521d9c64ff88f98d50847cc6b80cb0 ? ? ;&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 O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF Zr 91.224 zr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Zr 2.0445000000 2.0445000000 2.0445000000 O 2.0445000000 2.0445000000 0.0000000000 O 2.0445000000 0.0000000000 2.0445000000 O 0.0000000000 2.0445000000 2.0445000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 4.0890000000 0.0000000000 0.0000000000 0.0000000000 4.0890000000 0.0000000000 0.0000000000 0.0000000000 4.0890000000 ; . 87 aiida/nodes/af/fb/8901-6689-4bdd-8b31-500f522f377f/raw_input/out/ . . ? ? . . 88 aiida/nodes/af/fb/8901-6689-4bdd-8b31-500f522f377f/raw_input/pseudo/ . . ? ? . . 89 aiida/nodes/b0/ . . ? ? . . 90 aiida/nodes/b0/5e/ . . ? ? . . 91 aiida/nodes/b0/5e/1c72-caf2-469a-b90a-616962cf3cd2/ . . ? ? . . 92 aiida/nodes/b0/5e/1c72-caf2-469a-b90a-616962cf3cd2/path/ . . ? ? . . 93 aiida/nodes/b0/5e/1c72-caf2-469a-b90a-616962cf3cd2/path/tmp47auxa 3b3a9eec03635361d218fd3f93b2b432 e5bdc7a5a634f440f5318e6b288fce4399b80a46 ? ? ;Iy0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLQojJERhdGU6IDIwMTUtMDEtMjcgMjE6NTg6MzkgKzAyMDAg KFR1ZSwgMjcgSmFuIDIwMTUpICQKIyRSZXZpc2lvbjogMTMwMTQ5ICQKIyRVUkw6IGZpbGU6Ly8v aG9tZS9jb2Rlci9zdm4tcmVwb3NpdG9yaWVzL2NvZC9jaWYvMS8wMS8wNC8xMDEwNDI0LmNpZiAk CiMtLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0KIwojIFRoaXMgZmlsZSBpcyBhdmFpbGFibGUgaW4gdGhl IENyeXN0YWxsb2dyYXBoeSBPcGVuIERhdGFiYXNlIChDT0QpLAojIGh0dHA6Ly93d3cuY3J5c3Rh bGxvZ3JhcGh5Lm5ldC8KIwojIEFsbCBkYXRhIG9uIHRoaXMgc2l0ZSBoYXZlIGJlZW4gcGxhY2Vk IGluIHRoZSBwdWJsaWMgZG9tYWluIGJ5IHRoZQojIGNvbnRyaWJ1dG9ycy4KIwpkYXRhXzEwMTA0 MjQKbG9vcF8KX3B1YmxfYXV0aG9yX25hbWUKJ0hvZmZtYW5uLCBBJwpfcHVibF9zZWN0aW9uX3Rp dGxlCjsKR3JvZXNzZW51bnRlcnNjaGllZCBkZXIgSW9uZW4gdm9uIFppcmtvbml1bSB1bmQgSGFm bml1bQo7Cl9qb3VybmFsX2NvZGVuX0FTVE0gICAgICAgICAgICAgIE5BVFdBWQpfam91cm5hbF9u YW1lX2Z1bGwgICAgICAgICAgICAgICBOYXR1cndpc3NlbnNjaGFmdGVuCl9qb3VybmFsX3BhZ2Vf Zmlyc3QgICAgICAgICAgICAgIDY3Ngpfam91cm5hbF9wYWdlX2xhc3QgICAgICAgICAgICAgICA2 NzYKX2pvdXJuYWxfdm9sdW1lICAgICAgICAgICAgICAgICAgMjEKX2pvdXJuYWxfeWVhciAgICAg ICAgICAgICAgICAgICAgMTkzMwpfY2hlbWljYWxfZm9ybXVsYV9zdHJ1Y3R1cmFsICAgICAnU3Ig WnIgTzMnCl9jaGVtaWNhbF9mb3JtdWxhX3N1bSAgICAgICAgICAgICdPMyBTciBacicKX2NoZW1p Y2FsX25hbWVfc3lzdGVtYXRpYyAgICAgICAgJ1N0cm9udGl1bSB6aXJjb25hdGUnCl9zcGFjZV9n cm91cF9JVF9udW1iZXIgICAgICAgICAgIDIyMQpfc3ltbWV0cnlfY2VsbF9zZXR0aW5nICAgICAg ICAgICBjdWJpYwpfc3ltbWV0cnlfSW50X1RhYmxlc19udW1iZXIgICAgICAyMjEKX3N5bW1ldHJ5 X3NwYWNlX2dyb3VwX25hbWVfSGFsbCAgJy1QIDQgMiAzJwpfc3ltbWV0cnlfc3BhY2VfZ3JvdXBf bmFtZV9ILU0gICAnUCBtIC0zIG0nCl9jZWxsX2FuZ2xlX2FscGhhICAgICAgICAgICAgICAgIDkw Cl9jZWxsX2FuZ2xlX2JldGEgICAgICAgICAgICAgICAgIDkwCl9jZWxsX2FuZ2xlX2dhbW1hICAg ICAgICAgICAgICAgIDkwCl9jZWxsX2Zvcm11bGFfdW5pdHNfWiAgICAgICAgICAgIDEKX2NlbGxf bGVuZ3RoX2EgICAgICAgICAgICAgICAgICAgNC4wODkoMykKX2NlbGxfbGVuZ3RoX2IgICAgICAg ICAgICAgICAgICAgNC4wODkoMykKX2NlbGxfbGVuZ3RoX2MgICAgICAgICAgICAgICAgICAgNC4w ODkoMykKX2NlbGxfdm9sdW1lICAgICAgICAgICAgICAgICAgICAgNjguNApfY29kX2RhdGFiYXNl X2NvZGUgICAgICAgICAgICAgICAxMDEwNDI0Cmxvb3BfCl9zeW1tZXRyeV9lcXVpdl9wb3NfYXNf eHl6CngseSx6Cnkseix4CnoseCx5Cngseix5CnkseCx6CnoseSx4CngsLXksLXoKeSwteiwteAp6 LC14LC15CngsLXosLXkKeSwteCwtegp6LC15LC14Ci14LHksLXoKLXkseiwteAoteix4LC15Ci14 LHosLXkKLXkseCwtegoteix5LC14Ci14LC15LHoKLXksLXoseAoteiwteCx5Ci14LC16LHkKLXks LXgsegoteiwteSx4Ci14LC15LC16Ci15LC16LC14Ci16LC14LC15Ci14LC16LC15Ci15LC14LC16 Ci16LC15LC14Ci14LHksegoteSx6LHgKLXoseCx5Ci14LHoseQoteSx4LHoKLXoseSx4CngsLXks egp5LC16LHgKeiwteCx5CngsLXoseQp5LC14LHoKeiwteSx4CngseSwtegp5LHosLXgKeix4LC15 CngseiwteQp5LHgsLXoKeix5LC14Cmxvb3BfCl9hdG9tX3NpdGVfbGFiZWwKX2F0b21fc2l0ZV90 eXBlX3N5bWJvbApfYXRvbV9zaXRlX3N5bW1ldHJ5X211bHRpcGxpY2l0eQpfYXRvbV9zaXRlX1d5 Y2tvZmZfc3ltYm9sCl9hdG9tX3NpdGVfZnJhY3RfeApfYXRvbV9zaXRlX2ZyYWN0X3kKX2F0b21f c2l0ZV9mcmFjdF96Cl9hdG9tX3NpdGVfb2NjdXBhbmN5Cl9hdG9tX3NpdGVfYXR0YWNoZWRfaHlk cm9nZW5zCl9hdG9tX3NpdGVfY2FsY19mbGFnClNyMSBTcjIrIDEgYSAwLiAwLiAwLiAxLiAwIGQK WnIxIFpyNCsgMSBiIDAuNSAwLjUgMC41IDEuIDAgZApPMSBPMi0gMyBjIDAuNSAwLjUgMC4gMS4g MCBkCmxvb3BfCl9hdG9tX3R5cGVfc3ltYm9sCl9hdG9tX3R5cGVfb3hpZGF0aW9uX251bWJlcgpT cjIrIDIuMDAwClpyNCsgNC4wMDAKTzItIC0yLjAwMAo= ; base64 94 aiida/nodes/d8/ . . ? ? . . 95 aiida/nodes/d8/e8/ . . ? ? . . 96 aiida/nodes/d8/e8/87a6-5fcf-44ee-af67-6e2bff84d9de/ . . ? ? . . 97 aiida/nodes/d8/e8/87a6-5fcf-44ee-af67-6e2bff84d9de/path/ . . ? ? . . 98 aiida/nodes/f1/ . . ? ? . . 99 aiida/nodes/f1/22/ . . ? ? . . 100 aiida/nodes/f1/22/7d49-4863-4741-b8d9-b7293f88580c/ . . ? ? . . 101 aiida/nodes/f1/22/7d49-4863-4741-b8d9-b7293f88580c/path/ . . ? ? . .