#------------------------------------------------------------------------------ #$Date: 2016-11-21 13:05:34 +0200 (Mon, 21 Nov 2016) $ #$Revision: 1666 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000003.cif $ #------------------------------------------------------------------------------ # # This file is available in the Theoretical Crystallography Open Database # (TCOD), http://www.crystallography.net/tcod/ # # All data on this site have been placed in the public domain by the # contributors. # data_10000003 loop_ _publ_author_name 'Andrius Merkys' _publ_section_title ; Relaxation of COD entry 1001185 using Quantum ESPRESSO and SSSP ; _journal_name_full 'Personal communication to TCOD' _journal_year 2016 _chemical_formula_sum 'O3 Sn Ta' _space_group_IT_number 221 _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _audit_creation_method 'AiiDA version 0.7.0' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 4.02510400822 _cell_length_b 4.02510400822 _cell_length_c 4.02510400822 _cod_data_source_file deposit.cif _cod_data_source_block 10000003 _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 10000003 _tcod_software_executable_path /home/aiida/espresso-5.1/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -5463.98653851 _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 14.0718239297 _dft_kinetic_energy_cutoff_charge_density 4898.04902111 _dft_kinetic_energy_cutoff_EEX 4898.04902111 _dft_kinetic_energy_cutoff_wavefunctions 612.256127638 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -y,x,z y,-x,-z -x,-y,z x,y,-z y,-x,z -y,x,-z x,-y,-z -x,y,z -y,-x,-z y,x,z -x,y,-z x,-y,z y,x,-z -y,-x,z z,x,y -z,-x,-y z,-y,x -z,y,-x z,-x,-y -z,x,y z,y,-x -z,-y,x -z,x,-y z,-x,y -z,-y,-x z,y,x -z,-x,y z,x,-y -z,y,x z,-y,-x y,z,x -y,-z,-x x,z,-y -x,-z,y -y,z,-x y,-z,x -x,z,y x,-z,-y -y,-z,x y,z,-x -x,-z,-y x,z,y y,-z,-x -y,z,x x,-z,y -x,z,-y loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol O1 0.0 0.5 0.5 O Sn1 0.0 0.0 0.0 Sn Ta1 0.5 0.5 0.5 Ta loop_ _audit_conform_dict_location _audit_conform_dict_name _audit_conform_dict_version http://www.crystallography.net/tcod/cif/dictionaries/cif_tcod.dic cif_tcod.dic 0.008 http://www.crystallography.net/tcod/cif/dictionaries/cif_dft.dic cif_dft.dic 0.008 loop_ _tcod_computation_step _tcod_computation_command _tcod_computation_reference_uuid _tcod_computation_environment _tcod_computation_stdout _tcod_computation_stderr 0 'cd 0; ./_aiidasubmit.sh' 06ca5586-a556-4af5-ac0d-6382ef82b1a4 ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 4dd526c0-97fb-4bef-9cf4-22595f2445c7 ; ; ; ; ;STOP 2 -------------------------------------------------------------------------- mpirun noticed that the job aborted, but has no info as to the process that caused that situation. -------------------------------------------------------------------------- ; loop_ _tcod_content_encoding_id _tcod_content_encoding_layer_id _tcod_content_encoding_layer_type quoted-printable 1 quoted-printable base64 1 base64 loop_ _tcod_file_id _tcod_file_name _tcod_file_md5sum _tcod_file_sha1sum _tcod_file_URI _tcod_file_role _tcod_file_contents _tcod_file_content_encoding 0 0/ . . ? ? . . 1 0/aiidainline.py d7512af8c1ad6fba6ed3969b6658fdc5 e657375ed1e3dd6a29583e1e082ee7dbd7070c5d ? 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('bffda3a1-1778-4b13-8d0d-acd18934b40d'), parameters=load_node('ac45b0cf-03a4-4515-81c0-c58719c5449d') )[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 dbbb1e0cac33493379be33e0d6aacaa6 d6285e344df13d8af871bd0b83333ce5ee203fd8 ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "uuid": "4dd526c0-97fb-4bef-9cf4-22595f2445c7", "remote_symlink_list": [], "local_copy_list": [["/home/aiida/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"], ["/home/aiida/.aiida/repository/repository/node/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_pbesol_v1.uspp.F.UPF"], ["/home/aiida/.aiida/repository/repository/node/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ta_pbesol_v1.uspp.F.UPF", "./pseudo/ta_pbesol_v1.uspp.F.UPF"]], "cmdline_params": ["-in", "aiida.in"], "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "remote_copy_list": []}' . 6 1/.aiida/job_tmpl.json bf7f8263f9ab98e164e914f0943def4f e954ae0b3c5fb48dc80e715d35fc3b905b5105dc ? 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-4929"}' . 7 1/_aiidasubmit.sh 13bacaa88377baa752cdc2b8755bc4fe e18f023ebf3d23e826ce02a45a35093a22e69b44 ? script ;#!/bin/bash #PBS -r n #PBS -m n #PBS -N aiida-4929 #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 9e8658310e8923fd2e351e7142094fa1 adffb0217f5416ecb2d148042147303014cebe02 ? 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 Sn 118.71 sn_pbesol_v1.uspp.F.UPF Ta 180.9479 ta_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom O 0.0000000000 1.9400000000 1.9400000000 O 1.9400000000 1.9400000000 0.0000000000 O 1.9400000000 0.0000000000 1.9400000000 Sn 0.0000000000 0.0000000000 0.0000000000 Ta 1.9400000000 1.9400000000 1.9400000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 3.8800000000 0.0000000000 0.0000000000 0.0000000000 3.8800000000 0.0000000000 0.0000000000 0.0000000000 3.8800000000 ; . 9 1/out/ . . ? input . . 10 1/pseudo/ . . ? input . . 11 1/aiida.out 6b06062df30fafcd4b8321d0edda9f09 398be8e85acee1b791da39c324dc2f50213a187f ? output ; Program PWSCF v.5.1 starts on 4Nov2016 at 16: 2:34 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 1549 777 241 45553 16135 2777 bravais-lattice index = 0 lattice parameter (alat) = 7.3321 a.u. unit-cell volume = 394.1775 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 45.00 number of Kohn-Sham states= 28 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)= 7.332137 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbesol_v1.uspp.F.UPF MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ta 13.00 180.94790 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Sn tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Sn tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 45553 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16135 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 2040, 28) NL pseudopotentials 2.55 Mb ( 2040, 82) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.35 Mb ( 45553) G-vector shells 0.35 Mb ( 45553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.49 Mb ( 2040, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 82, 28) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.092088 starting charge 43.99894, renormalised to 45.00000 negative rho (up, down): 9.418E-02 0.000E+00 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 24.4 secs per-process dynamical memory: 44.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 9.446E-02 0.000E+00 total cpu time spent up to now is 32.1 secs total energy = -400.98862214 Ry Harris-Foulkes estimate = -401.89558599 Ry estimated scf accuracy < 1.12114140 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.0 negative rho (up, down): 9.545E-02 0.000E+00 total cpu time spent up to now is 39.4 secs total energy = -401.08801965 Ry Harris-Foulkes estimate = -402.07815785 Ry estimated scf accuracy < 2.28671074 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 2.9 negative rho (up, down): 9.581E-02 0.000E+00 total cpu time spent up to now is 47.7 secs total energy = -401.54798129 Ry Harris-Foulkes estimate = -401.56115353 Ry estimated scf accuracy < 0.02982445 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-05, avg # of iterations = 2.0 negative rho (up, down): 9.610E-02 0.000E+00 total cpu time spent up to now is 53.8 secs total energy = -401.55138771 Ry Harris-Foulkes estimate = -401.55631261 Ry estimated scf accuracy < 0.01125724 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 2.0 negative rho (up, down): 9.638E-02 0.000E+00 total cpu time spent up to now is 61.0 secs total energy = -401.55363009 Ry Harris-Foulkes estimate = -401.55393054 Ry estimated scf accuracy < 0.00080814 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 1.7 negative rho (up, down): 9.641E-02 0.000E+00 total cpu time spent up to now is 68.3 secs total energy = -401.55376876 Ry Harris-Foulkes estimate = -401.55378924 Ry estimated scf accuracy < 0.00004842 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.9 negative rho (up, down): 9.644E-02 0.000E+00 total cpu time spent up to now is 74.2 secs total energy = -401.55377710 Ry Harris-Foulkes estimate = -401.55377744 Ry estimated scf accuracy < 0.00000099 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 3.0 negative rho (up, down): 9.644E-02 0.000E+00 total cpu time spent up to now is 81.8 secs total energy = -401.55377734 Ry Harris-Foulkes estimate = -401.55377765 Ry estimated scf accuracy < 0.00000083 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.0 negative rho (up, down): 9.643E-02 0.000E+00 total cpu time spent up to now is 88.4 secs total energy = -401.55377746 Ry Harris-Foulkes estimate = -401.55377746 Ry estimated scf accuracy < 1.0E-08 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.3 negative rho (up, down): 9.643E-02 0.000E+00 total cpu time spent up to now is 95.5 secs total energy = -401.55377746 Ry Harris-Foulkes estimate = -401.55377746 Ry estimated scf accuracy < 6.9E-09 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 2.0 negative rho (up, down): 9.643E-02 0.000E+00 total cpu time spent up to now is 102.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2007 PWs) bands (ev): -53.9592 -20.7370 -20.7370 -20.7370 -7.0708 -7.0708 -6.9791 -6.9791 -6.9791 -6.2155 -5.0262 -5.0262 8.3203 8.5168 8.5168 8.5168 10.4742 10.4742 10.4742 11.2021 11.2021 11.2021 14.8333 14.8333 14.8333 19.8718 19.8718 19.8718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 2000 PWs) bands (ev): -53.9590 -20.8144 -20.7337 -20.7337 -7.0431 -7.0320 -6.9870 -6.9870 -6.9781 -5.9357 -5.0515 -4.6162 6.6658 8.3172 8.5013 8.5013 9.9045 9.9045 10.2675 11.1207 11.1207 11.3523 14.8793 16.3815 16.3815 17.3308 19.4569 19.4569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0448 0.0448 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2040 PWs) bands (ev): -53.9589 -20.8902 -20.7306 -20.7306 -7.0145 -6.9952 -6.9950 -6.9950 -6.9773 -5.7569 -5.0776 -3.9821 6.1491 6.3378 8.3860 8.3860 9.5953 9.5953 10.0754 11.1396 11.1396 13.1951 14.9261 15.0879 17.5995 17.5995 19.4039 19.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2003 PWs) bands (ev): -53.9588 -20.8115 -20.8100 -20.7304 -7.0431 -7.0109 -7.0049 -6.9880 -6.9861 -5.5909 -4.7367 -4.5294 5.9127 7.9118 8.3359 8.6068 9.1978 9.4748 9.4847 10.8141 10.9074 12.0104 16.3182 16.5410 16.8479 17.7040 18.0965 18.6963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1706 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1998 PWs) bands (ev): -53.9586 -20.8857 -20.8069 -20.7269 -7.0729 -7.0026 -6.9960 -6.9872 -6.9755 -5.3911 -4.6439 -3.9538 5.3929 6.3677 8.1640 8.5909 8.5939 9.2142 9.5974 10.7347 11.0499 12.5921 16.2915 16.4877 17.4986 17.6360 18.4737 19.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2661 0.0019 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2000 PWs) bands (ev): -53.9584 -20.8816 -20.8816 -20.7234 -7.1384 -6.9971 -6.9971 -6.9944 -6.9523 -5.1915 -3.9243 -3.9243 4.8308 6.3615 6.4367 8.8217 8.8217 8.8921 8.8921 10.5800 11.7406 11.9405 17.1131 17.4312 17.4312 18.0127 18.0127 19.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 2022 PWs) bands (ev): -53.9587 -20.8084 -20.8067 -20.8067 -7.0276 -7.0181 -7.0181 -6.9876 -6.9876 -5.0983 -4.4943 -4.4943 5.7929 7.4481 7.4481 8.3389 8.3389 8.4253 10.7250 10.7250 11.0618 11.6545 15.6297 17.3218 17.3218 18.1239 18.5231 18.5231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2012 PWs) bands (ev): -53.9584 -20.8819 -20.8040 -20.8030 -7.0551 -7.0349 -7.0089 -6.9831 -6.9664 -4.8249 -4.4591 -3.8977 5.4935 6.3860 6.8796 7.4570 8.2503 8.4715 10.5572 10.8997 11.2360 11.5277 16.2914 16.7496 18.0972 18.6810 18.8527 19.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2664 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2016 PWs) bands (ev): -53.9583 -20.8780 -20.8780 -20.8001 -7.0898 -7.0278 -7.0278 -6.9723 -6.9512 -4.5506 -3.8401 -3.8401 5.2798 6.3696 6.4465 6.7973 6.7973 8.3454 10.3175 11.0140 11.0140 11.7345 17.4513 17.4513 18.0987 19.1193 19.1193 19.7387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2008 PWs) bands (ev): -53.9581 -20.8743 -20.8743 -20.8743 -7.0573 -7.0573 -7.0573 -6.9501 -6.9501 -3.7549 -3.7549 -3.7549 5.9981 5.9981 5.9981 6.3339 6.4562 6.4562 8.7740 11.7284 11.7284 11.7284 18.6003 18.6003 18.6003 19.9033 19.9033 19.9033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.2621 ev ! total energy = -401.55377746 Ry Harris-Foulkes estimate = -401.55377746 Ry estimated scf accuracy < 4.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -73.90649074 Ry hartree contribution = 69.68562279 Ry xc contribution = -111.15825448 Ry ewald contribution = -286.17279097 Ry smearing contrib. (-TS) = -0.00186407 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.643E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.643E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 296.18 0.00201337 0.00000000 0.00000000 296.18 0.00 0.00 0.00000000 0.00201337 0.00000000 0.00 296.18 0.00 0.00000000 0.00000000 0.00201337 0.00 0.00 296.18 kinetic stress (kbar) 26659.58 0.00 0.00 0.00 26659.58 0.00 0.00 0.00 26659.58 local stress (kbar) 11279.73 0.00 0.00 0.00 11279.73 0.00 0.00 0.00 11279.73 nonloc. stress (kbar) -2179.02 0.00 0.00 0.00 -2179.02 0.00 0.00 0.00 -2179.02 hartree stress (kbar) 8668.78 0.00 -0.00 0.00 8668.78 -0.00 -0.00 -0.00 8668.78 exc-cor stress (kbar) 13182.55 0.00 0.00 0.00 13182.55 0.00 0.00 0.00 13182.55 corecor stress (kbar) -21716.01 -0.00 0.00 -0.00 -21716.01 0.00 0.00 0.00 -21716.01 ewald stress (kbar) -35599.42 -0.00 -0.00 -0.00 -35599.42 -0.00 -0.00 -0.00 -35599.42 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 = -401.5537774629 Ry new trust radius = 0.1998662647 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 456.74560 a.u.^3 ( 67.68271 Ang^3 ) CELL_PARAMETERS (angstrom) 4.075296895 0.000000000 0.000000000 0.000000000 4.075296895 0.000000000 0.000000000 0.000000000 4.075296895 ATOMIC_POSITIONS (angstrom) O 0.000000000 2.037648448 2.037648448 O 2.037648448 2.037648448 0.000000000 O 2.037648448 0.000000000 2.037648448 Sn 0.000000000 0.000000000 0.000000000 Ta 2.037648448 2.037648448 2.037648448 Writing output data file aiida.save Check: negative starting charge= -0.092088 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.095397 negative rho (up, down): 1.124E-01 0.000E+00 extrapolated charge 51.02728, renormalised to 45.00000 total cpu time spent up to now is 182.1 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.2 negative rho (up, down): 9.589E-02 0.000E+00 total cpu time spent up to now is 192.3 secs total energy = -398.57183987 Ry Harris-Foulkes estimate = -391.58856340 Ry estimated scf accuracy < 2.00808921 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 3.3 negative rho (up, down): 9.747E-02 0.000E+00 total cpu time spent up to now is 199.1 secs total energy = -401.50351225 Ry Harris-Foulkes estimate = -403.67028598 Ry estimated scf accuracy < 5.75605804 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 2.0 negative rho (up, down): 9.809E-02 0.000E+00 total cpu time spent up to now is 204.5 secs total energy = -401.76282215 Ry Harris-Foulkes estimate = -401.97818734 Ry estimated scf accuracy < 0.96669972 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 1.3 negative rho (up, down): 9.842E-02 0.000E+00 total cpu time spent up to now is 209.5 secs total energy = -401.66757229 Ry Harris-Foulkes estimate = -401.79027567 Ry estimated scf accuracy < 0.58408114 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 1.1 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 215.1 secs total energy = -401.67847774 Ry Harris-Foulkes estimate = -401.68084394 Ry estimated scf accuracy < 0.25480100 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 1.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 219.9 secs total energy = -401.56910830 Ry Harris-Foulkes estimate = -401.67953276 Ry estimated scf accuracy < 0.26536999 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 2.3 negative rho (up, down): 9.967E-02 0.000E+00 total cpu time spent up to now is 224.9 secs total energy = -401.58969000 Ry Harris-Foulkes estimate = -401.59655565 Ry estimated scf accuracy < 0.01631344 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-05, avg # of iterations = 2.4 negative rho (up, down): 9.968E-02 0.000E+00 total cpu time spent up to now is 230.2 secs total energy = -401.59233654 Ry Harris-Foulkes estimate = -401.59220502 Ry estimated scf accuracy < 0.00168142 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 1.9 negative rho (up, down): 9.979E-02 0.000E+00 total cpu time spent up to now is 235.3 secs total energy = -401.59183209 Ry Harris-Foulkes estimate = -401.59253923 Ry estimated scf accuracy < 0.00233664 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 1.1 negative rho (up, down): 9.992E-02 0.000E+00 total cpu time spent up to now is 241.1 secs total energy = -401.59149576 Ry Harris-Foulkes estimate = -401.59195375 Ry estimated scf accuracy < 0.00093750 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 2.0 negative rho (up, down): 9.990E-02 0.000E+00 total cpu time spent up to now is 247.2 secs total energy = -401.59163402 Ry Harris-Foulkes estimate = -401.59167656 Ry estimated scf accuracy < 0.00016551 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-07, avg # of iterations = 1.6 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 252.0 secs total energy = -401.59164976 Ry Harris-Foulkes estimate = -401.59165039 Ry estimated scf accuracy < 0.00000582 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.9 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 256.9 secs total energy = -401.59164926 Ry Harris-Foulkes estimate = -401.59165038 Ry estimated scf accuracy < 0.00000367 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-09, avg # of iterations = 1.8 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 261.6 secs total energy = -401.59164979 Ry Harris-Foulkes estimate = -401.59164981 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-11, avg # of iterations = 2.9 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 268.3 secs total energy = -401.59164980 Ry Harris-Foulkes estimate = -401.59164982 Ry estimated scf accuracy < 0.00000009 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-11, avg # of iterations = 2.0 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 273.7 secs total energy = -401.59164981 Ry Harris-Foulkes estimate = -401.59164981 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 2.1 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 279.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2007 PWs) bands (ev): -57.1635 -23.6752 -23.6752 -23.6752 -9.7271 -9.7271 -9.6914 -9.6914 -9.6914 -7.7860 -6.8390 -6.8390 5.6172 6.5381 6.5381 6.5381 8.4857 8.4857 8.4857 8.7683 8.7683 8.7683 12.2307 12.2307 12.2307 16.4299 16.4299 16.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2380 ( 2000 PWs) bands (ev): -57.1634 -23.7118 -23.6737 -23.6737 -9.7189 -9.7120 -9.6955 -9.6955 -9.6910 -7.5749 -6.8434 -6.5886 4.6228 6.0574 6.6191 6.6191 7.8654 7.8654 8.3136 8.7415 8.7415 8.8642 12.2703 13.4866 13.4866 14.2508 16.1098 16.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0579 0.0579 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4760 ( 2040 PWs) bands (ev): -57.1633 -23.7488 -23.6725 -23.6725 -9.7108 -9.6995 -9.6995 -9.6971 -9.6906 -7.4256 -6.8477 -6.2190 4.1853 4.5952 6.7121 6.7121 7.3717 7.3717 8.1524 8.7902 8.7902 10.2668 12.3102 12.3417 14.4869 14.4869 16.0137 16.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2380 0.2380 ( 2003 PWs) bands (ev): -57.1633 -23.7106 -23.7101 -23.6722 -9.7140 -9.7056 -9.7013 -9.6957 -9.6951 -7.3344 -6.6589 -6.5276 4.1073 5.9213 6.0588 6.7346 7.2669 7.5424 7.6354 8.3297 8.8312 9.3681 13.4421 13.6051 13.8386 14.5610 15.0039 15.5394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1472 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2380-0.4760 ( 1998 PWs) bands (ev): -57.1633 -23.7465 -23.7086 -23.6706 -9.7225 -9.7041 -9.6997 -9.6953 -9.6884 -7.1819 -6.5961 -6.1978 3.7247 4.6126 6.0361 6.7866 6.8775 7.2497 7.6685 8.2566 8.9273 9.7192 13.3890 13.5676 14.4673 14.5675 15.2610 15.6740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3464 0.0063 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4760-0.4760 ( 2000 PWs) bands (ev): -57.1632 -23.7449 -23.7449 -23.6689 -9.7444 -9.7000 -9.7000 -9.6997 -9.6774 -7.0456 -6.1760 -6.1760 3.3354 4.4858 4.7930 7.0580 7.0580 7.1005 7.1005 7.9876 9.0223 9.5015 14.3072 14.3817 14.3817 14.7559 14.7559 16.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2380 0.2380 0.2380 ( 2022 PWs) bands (ev): -57.1633 -23.7095 -23.7087 -23.7087 -9.7091 -9.7072 -9.7072 -9.6957 -9.6957 -7.0036 -6.5069 -6.5069 4.0295 5.7814 5.7814 6.0508 6.3560 6.3560 8.6454 8.6454 8.9312 8.9646 12.8910 14.2687 14.2687 14.9025 15.3348 15.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2380 0.2380-0.4760 ( 2012 PWs) bands (ev): -57.1632 -23.7450 -23.7075 -23.7069 -9.7202 -9.7149 -9.7049 -9.6939 -9.6844 -6.8008 -6.4860 -6.1649 3.8509 4.6212 5.4242 5.7711 6.1562 6.3161 8.3043 8.8013 8.9565 9.1039 13.4278 13.8577 14.8756 15.3187 15.6288 15.7290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1903 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2380-0.4760-0.4760 ( 2016 PWs) bands (ev): -57.1631 -23.7432 -23.7432 -23.7059 -9.7348 -9.7136 -9.7136 -9.6881 -9.6769 -6.5997 -6.1314 -6.1314 3.7936 4.4807 4.8006 5.3393 5.3393 6.1663 7.6726 8.9000 8.9000 9.5001 14.4028 14.4028 14.9980 15.6835 15.6835 16.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4760-0.4760-0.4760 ( 2008 PWs) bands (ev): -57.1631 -23.7416 -23.7416 -23.7416 -9.7269 -9.7269 -9.7269 -9.6764 -9.6764 -6.0863 -6.0863 -6.0863 4.3355 4.6695 4.6695 4.6695 4.8081 4.8081 6.1337 9.4987 9.4987 9.4987 15.3614 15.3614 15.3614 16.2949 16.2949 16.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3779 ev ! total energy = -401.59164981 Ry Harris-Foulkes estimate = -401.59164981 Ry estimated scf accuracy < 5.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -94.04729268 Ry hartree contribution = 75.44644168 Ry xc contribution = -110.53015370 Ry ewald contribution = -272.45878216 Ry smearing contrib. (-TS) = -0.00186295 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.989E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.989E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -71.23 -0.00048418 0.00000000 0.00000000 -71.23 0.00 0.00 0.00000000 -0.00048418 0.00000000 0.00 -71.23 0.00 0.00000000 0.00000000 -0.00048418 0.00 0.00 -71.23 kinetic stress (kbar) 22635.75 0.00 0.00 0.00 22635.75 0.00 0.00 0.00 22635.75 local stress (kbar) 7558.71 0.00 -0.00 0.00 7558.71 -0.00 -0.00 -0.00 7558.71 nonloc. stress (kbar) -1819.19 0.00 0.00 0.00 -1819.19 0.00 0.00 0.00 -1819.19 hartree stress (kbar) 8099.73 -0.00 0.00 -0.00 8099.73 0.00 0.00 0.00 8099.73 exc-cor stress (kbar) 11429.39 0.00 0.00 0.00 11429.39 0.00 0.00 0.00 11429.39 corecor stress (kbar) -18725.16 -0.00 0.00 0.00 -18725.16 -0.00 0.00 -0.00 -18725.16 ewald stress (kbar) -29250.47 0.00 -0.00 0.00 -29250.47 -0.00 -0.00 -0.00 -29250.47 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 = -401.5537774629 Ry enthalpy new = -401.5916498097 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0429487772 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 443.11521 a.u.^3 ( 65.66290 Ang^3 ) CELL_PARAMETERS (angstrom) 4.034347935 0.000000000 0.000000000 0.000000000 4.034347935 0.000000000 0.000000000 0.000000000 4.034347935 ATOMIC_POSITIONS (angstrom) O 0.000000000 2.017173967 2.017173967 O 2.017173967 2.017173967 0.000000000 O 2.017173967 0.000000000 2.017173967 Sn 0.000000000 0.000000000 0.000000000 Ta 2.017173967 2.017173967 2.017173967 Writing output data file aiida.save Check: negative starting charge= -0.095397 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094876 negative rho (up, down): 9.644E-02 0.000E+00 extrapolated charge 43.64658, renormalised to 45.00000 total cpu time spent up to now is 346.8 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.7 negative rho (up, down): 1.003E-01 0.000E+00 total cpu time spent up to now is 355.8 secs total energy = -401.40369064 Ry Harris-Foulkes estimate = -403.83158294 Ry estimated scf accuracy < 0.15816926 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 3.2 negative rho (up, down): 9.983E-02 0.000E+00 total cpu time spent up to now is 363.8 secs total energy = -401.55676830 Ry Harris-Foulkes estimate = -401.74491474 Ry estimated scf accuracy < 0.51390303 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 2.0 negative rho (up, down): 9.968E-02 0.000E+00 total cpu time spent up to now is 368.9 secs total energy = -401.60276377 Ry Harris-Foulkes estimate = -401.61398605 Ry estimated scf accuracy < 0.04857492 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 1.0 negative rho (up, down): 9.963E-02 0.000E+00 total cpu time spent up to now is 373.6 secs total energy = -401.60113687 Ry Harris-Foulkes estimate = -401.60395594 Ry estimated scf accuracy < 0.02559640 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-05, avg # of iterations = 1.0 negative rho (up, down): 9.945E-02 0.000E+00 total cpu time spent up to now is 378.5 secs total energy = -401.59328863 Ry Harris-Foulkes estimate = -401.60132320 Ry estimated scf accuracy < 0.01781696 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 1.9 negative rho (up, down): 9.944E-02 0.000E+00 total cpu time spent up to now is 384.2 secs total energy = -401.59565031 Ry Harris-Foulkes estimate = -401.59576064 Ry estimated scf accuracy < 0.00052245 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 2.8 negative rho (up, down): 9.940E-02 0.000E+00 total cpu time spent up to now is 389.7 secs total energy = -401.59566267 Ry Harris-Foulkes estimate = -401.59570717 Ry estimated scf accuracy < 0.00027874 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 1.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 395.1 secs total energy = -401.59564516 Ry Harris-Foulkes estimate = -401.59567015 Ry estimated scf accuracy < 0.00013249 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 1.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 399.8 secs total energy = -401.59565172 Ry Harris-Foulkes estimate = -401.59565056 Ry estimated scf accuracy < 0.00003140 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-08, avg # of iterations = 2.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 405.1 secs total energy = -401.59563978 Ry Harris-Foulkes estimate = -401.59565701 Ry estimated scf accuracy < 0.00008018 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-08, avg # of iterations = 1.5 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 410.7 secs total energy = -401.59564377 Ry Harris-Foulkes estimate = -401.59564539 Ry estimated scf accuracy < 0.00000641 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.5 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 416.1 secs total energy = -401.59564458 Ry Harris-Foulkes estimate = -401.59564458 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 421.6 secs total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 2.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 426.5 secs total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-13, avg # of iterations = 2.2 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 432.6 secs total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 6.1E-11 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-13, avg # of iterations = 2.4 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 438.2 secs total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 2.8E-11 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 443.0 secs total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 2.1E-12 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 447.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2007 PWs) bands (ev): -56.5379 -23.0962 -23.0962 -23.0962 -9.1952 -9.1952 -9.1525 -9.1525 -9.1525 -7.4821 -6.4896 -6.4896 6.1441 6.9209 6.9209 6.9209 8.8727 8.8727 8.8727 9.2279 9.2279 9.2279 12.7411 12.7411 12.7411 17.1012 17.1012 17.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2404 ( 2000 PWs) bands (ev): -56.5379 -23.1390 -23.0945 -23.0945 -9.1848 -9.1772 -9.1571 -9.1571 -9.1520 -7.2582 -6.4963 -6.2106 5.0298 6.4856 6.9871 6.9871 8.2609 8.2609 8.6935 9.1877 9.1877 9.3396 12.7822 14.0530 14.0530 14.8542 16.7638 16.7638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0545 0.0545 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4809 ( 2040 PWs) bands (ev): -56.5378 -23.1820 -23.0929 -23.0929 -9.1743 -9.1618 -9.1618 -9.1595 -9.1515 -7.1028 -6.5031 -5.7961 4.5743 4.9291 7.0383 7.0383 7.8029 7.8029 8.5260 9.2318 9.2318 10.8300 12.8236 12.8777 15.0956 15.0956 16.6746 16.6746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2404 0.2404 ( 2003 PWs) bands (ev): -56.5378 -23.1375 -23.1369 -23.0927 -9.1799 -9.1692 -9.1644 -9.1575 -9.1567 -7.0003 -6.2893 -6.1444 4.4686 6.3009 6.4913 7.1005 7.6401 7.9146 7.9948 8.7956 9.2346 9.8738 14.0052 14.1792 14.4260 15.1766 15.6088 16.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1492 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2404-0.4809 ( 1998 PWs) bands (ev): -56.5377 -23.1794 -23.1352 -23.0908 -9.1911 -9.1668 -9.1621 -9.1570 -9.1491 -6.8398 -6.2207 -5.7733 4.0587 4.9498 6.4389 7.1367 7.2113 7.6364 8.0408 8.7180 9.3411 10.2702 13.9549 14.1391 15.0638 15.1670 15.8859 16.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3367 0.0049 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4809-0.4809 ( 2000 PWs) bands (ev): -56.5376 -23.1774 -23.1774 -23.0888 -9.2186 -9.1625 -9.1625 -9.1617 -9.1363 -6.6940 -5.7499 -5.7499 3.6348 4.8427 5.1094 7.4003 7.4003 7.4481 7.4481 8.4768 9.5861 9.9360 14.8595 14.9757 14.9757 15.3904 15.3904 16.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2404 0.2404 0.2404 ( 2022 PWs) bands (ev): -56.5377 -23.1361 -23.1353 -23.1353 -9.1741 -9.1715 -9.1715 -9.1573 -9.1573 -6.6406 -6.1212 -6.1212 4.3816 6.1124 6.1124 6.4991 6.7243 6.7243 9.0485 9.0485 9.3724 9.4549 13.4269 14.8671 14.8671 15.5312 15.9570 15.9570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2404 0.2404-0.4809 ( 2012 PWs) bands (ev): -56.5376 -23.1776 -23.1339 -23.1332 -9.1876 -9.1806 -9.1684 -9.1551 -9.1444 -6.4250 -6.0979 -5.7365 4.1800 4.9613 5.7073 6.1093 6.5530 6.7089 8.7587 9.2084 9.4356 9.5183 13.9877 14.4230 15.5033 15.9751 16.2590 16.4008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2034 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2404-0.4809-0.4809 ( 2016 PWs) bands (ev): -56.5375 -23.1755 -23.1755 -23.1319 -9.2052 -9.1787 -9.1787 -9.1485 -9.1357 -6.2105 -5.6990 -5.6990 4.0924 4.8417 5.1174 5.6226 5.6226 6.5766 8.1852 9.3103 9.3103 9.9339 14.9987 14.9987 15.6047 16.3511 16.3511 16.8418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4809-0.4809-0.4809 ( 2008 PWs) bands (ev): -56.5374 -23.1735 -23.1735 -23.1735 -9.1946 -9.1946 -9.1946 -9.1351 -9.1351 -5.6474 -5.6474 -5.6474 4.7133 4.9281 4.9281 4.9281 5.1252 5.1252 6.6556 9.9318 9.9318 9.9318 15.9958 15.9958 15.9958 16.9941 16.9941 16.9941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.9417 ev ! total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 1.1E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -89.96426147 Ry hartree contribution = 74.24493878 Ry xc contribution = -110.65020102 Ry ewald contribution = -275.22426102 Ry smearing contrib. (-TS) = -0.00185987 Ry convergence has been achieved in 18 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.939E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.939E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -13.39 -0.00009099 0.00000000 0.00000000 -13.39 0.00 0.00 0.00000000 -0.00009099 0.00000000 0.00 -13.39 0.00 0.00000000 0.00000000 -0.00009099 0.00 0.00 -13.39 kinetic stress (kbar) 23402.85 0.00 0.00 0.00 23402.85 0.00 0.00 0.00 23402.85 local stress (kbar) 8244.26 -0.00 -0.00 -0.00 8244.26 -0.00 -0.00 -0.00 8244.26 nonloc. stress (kbar) -1886.50 0.00 0.00 0.00 -1886.50 0.00 0.00 0.00 -1886.50 hartree stress (kbar) 8215.93 0.00 0.00 0.00 8215.93 0.00 0.00 0.00 8215.93 exc-cor stress (kbar) 11770.46 -0.00 -0.00 -0.00 11770.46 0.00 -0.00 0.00 11770.46 corecor stress (kbar) -19304.13 -0.00 0.00 -0.00 -19304.13 -0.00 0.00 -0.00 -19304.13 ewald stress (kbar) -30456.25 0.00 -0.00 0.00 -30456.25 -0.00 -0.00 -0.00 -30456.25 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 = 3 number of bfgs steps = 2 enthalpy old = -401.5916498097 Ry enthalpy new = -401.5956445899 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0096465373 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 440.07625 a.u.^3 ( 65.21257 Ang^3 ) CELL_PARAMETERS (angstrom) 4.025104008 0.000000000 0.000000000 0.000000000 4.025104008 0.000000000 0.000000000 0.000000000 4.025104008 ATOMIC_POSITIONS (angstrom) O 0.000000000 2.012552004 2.012552004 O 2.012552004 2.012552004 0.000000000 O 2.012552004 0.000000000 2.012552004 Sn 0.000000000 0.000000000 0.000000000 Ta 2.012552004 2.012552004 2.012552004 Writing output data file aiida.save Check: negative starting charge= -0.094876 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094745 negative rho (up, down): 9.860E-02 0.000E+00 extrapolated charge 44.69616, renormalised to 45.00000 total cpu time spent up to now is 516.7 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.2 negative rho (up, down): 9.946E-02 0.000E+00 total cpu time spent up to now is 524.6 secs total energy = -401.58260492 Ry Harris-Foulkes estimate = -402.09134577 Ry estimated scf accuracy < 0.01202487 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 2.8 negative rho (up, down): 9.934E-02 0.000E+00 total cpu time spent up to now is 531.2 secs total energy = -401.59448289 Ry Harris-Foulkes estimate = -401.60927792 Ry estimated scf accuracy < 0.03976557 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 2.0 negative rho (up, down): 9.933E-02 0.000E+00 total cpu time spent up to now is 537.1 secs total energy = -401.59617135 Ry Harris-Foulkes estimate = -401.59748441 Ry estimated scf accuracy < 0.00633342 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 1.0 negative rho (up, down): 9.932E-02 0.000E+00 total cpu time spent up to now is 542.3 secs total energy = -401.59605727 Ry Harris-Foulkes estimate = -401.59639244 Ry estimated scf accuracy < 0.00240791 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-06, avg # of iterations = 1.0 negative rho (up, down): 9.929E-02 0.000E+00 total cpu time spent up to now is 547.1 secs total energy = -401.59577060 Ry Harris-Foulkes estimate = -401.59609599 Ry estimated scf accuracy < 0.00129716 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-06, avg # of iterations = 1.4 negative rho (up, down): 9.928E-02 0.000E+00 total cpu time spent up to now is 551.9 secs total energy = -401.59581468 Ry Harris-Foulkes estimate = -401.59583770 Ry estimated scf accuracy < 0.00025582 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 1.0 negative rho (up, down): 9.927E-02 0.000E+00 total cpu time spent up to now is 556.6 secs total energy = -401.59576890 Ry Harris-Foulkes estimate = -401.59581746 Ry estimated scf accuracy < 0.00017874 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 1.1 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 562.3 secs total energy = -401.59576989 Ry Harris-Foulkes estimate = -401.59578048 Ry estimated scf accuracy < 0.00002451 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-08, avg # of iterations = 2.2 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 568.3 secs total energy = -401.59577465 Ry Harris-Foulkes estimate = -401.59577465 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 3.5 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 574.6 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577470 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 579.3 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577469 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-11, avg # of iterations = 1.6 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 584.0 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577468 Ry estimated scf accuracy < 6.5E-10 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-12, avg # of iterations = 2.8 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 589.8 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577468 Ry estimated scf accuracy < 6.0E-10 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 1.0 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 595.2 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577468 Ry estimated scf accuracy < 4.3E-10 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-13, avg # of iterations = 1.0 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 600.0 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577468 Ry estimated scf accuracy < 8.1E-11 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap Maximum CPU time exceeded max_seconds = 600.00 elapsed seconds = 600.12 Writing output data file aiida.save init_run : 15.94s CPU 23.91s WALL ( 1 calls) electrons : 240.79s CPU 359.56s WALL ( 4 calls) update_pot : 36.26s CPU 52.51s WALL ( 3 calls) forces : 30.95s CPU 45.27s WALL ( 3 calls) stress : 80.12s CPU 116.47s WALL ( 3 calls) Called by init_run: wfcinit : 1.20s CPU 1.88s WALL ( 1 calls) potinit : 3.39s CPU 5.13s WALL ( 1 calls) Called by electrons: c_bands : 136.53s CPU 208.06s WALL ( 62 calls) sum_band : 58.47s CPU 83.63s WALL ( 61 calls) v_of_rho : 5.73s CPU 8.57s WALL ( 65 calls) v_h : 0.23s CPU 0.37s WALL ( 65 calls) v_xc : 6.07s CPU 9.24s WALL ( 71 calls) newd : 41.98s CPU 60.75s WALL ( 65 calls) mix_rho : 0.69s CPU 1.10s WALL ( 61 calls) Called by c_bands: init_us_2 : 4.22s CPU 6.12s WALL ( 1293 calls) cegterg : 127.01s CPU 193.66s WALL ( 613 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.16s WALL ( 610 calls) addusdens : 38.76s CPU 55.18s WALL ( 61 calls) Called by *egterg: h_psi : 73.23s CPU 113.79s WALL ( 1882 calls) s_psi : 15.59s CPU 23.08s WALL ( 1882 calls) g_psi : 0.64s CPU 0.99s WALL ( 1259 calls) cdiaghg : 3.95s CPU 5.90s WALL ( 1842 calls) cegterg:over : 14.15s CPU 20.86s WALL ( 1259 calls) cegterg:upda : 7.65s CPU 11.45s WALL ( 1259 calls) cegterg:last : 5.96s CPU 8.79s WALL ( 633 calls) Called by h_psi: h_psi:vloc : 41.14s CPU 66.13s WALL ( 1882 calls) h_psi:vnl : 31.82s CPU 47.19s WALL ( 1882 calls) add_vuspsi : 15.40s CPU 22.89s WALL ( 1882 calls) General routines calbec : 23.91s CPU 35.02s WALL ( 2552 calls) fft : 2.96s CPU 4.57s WALL ( 1104 calls) ffts : 0.08s CPU 0.16s WALL ( 126 calls) fftw : 40.70s CPU 62.49s WALL ( 98500 calls) interpolate : 0.48s CPU 0.78s WALL ( 126 calls) davcio : 0.01s CPU 0.01s WALL ( 28 calls) PWSCF : 6m46.43s CPU 10m 0.68s WALL This run was terminated on: 16:12:34 4Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ; . 12 1/data-file.xml cb12d5b0b83e9fd0ea6a999ae73f7da8 0b6f34df7c27c62273776d1d6ab08abc0e9c7052 ? output ;
F T F F None free 7.332137395596296E+000 7.332137395596296E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.606344231910539E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.606344231910539E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.606344231910539E+000 9.639502462741725E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.639502462741725E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.639502462741725E-001 1.200000000000000E+000 5 3 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sn 1.187100000000000E+002 sn_pbesol_v1.uspp.F.UPF Ta 1.809479000000000E+002 ta_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 2 1 4 5 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 2 1 4 5 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 2 1 4 5 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 2 1 4 5 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 1 3 4 5 -1 0 0 0 0 1 0 1 0 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"version": "176435", "license": "CC0", "db_uri": "http://www.crystallograph= y.net", "uri": "http://www.crystallography.net/cod/1001185.cif@176435", "db= _name": "Crystallography Open Database", "extras": {}, "source_md5": "a9a37= d40a8425226cbd65e23c2a3b8fd", "id": "1001185"}, "formulae": ["O3 Sn0.25 Ta"= ], "filename": "tmpptGmb5", "spacegroup_numbers": [null], "md5": "a9a37d40a= 8425226cbd65e23c2a3b8fd"}, "4928": {"mesh": [4, 4, 4], "offset": [0.0, 0.0,= 0.0]}, "4927": {"CONTROL": {"calculation": "vc-relax", "restart_mode": "fr= om_scratch", "max_seconds": 600, "wf_collect": true}, "ELECTRONS": {"conv_t= hr": 1e-10}, "SYSTEM": {"occupations": "smearing", "smearing": "mv", "degau= ss": 0.01, "ecutwfc": 45, "ecutrho": 360}}, "4925": {"first_line_source_cod= e": 88, "source_code": "@optional_inline\ndef _get_aiida_structure_ase_inli= ne(cif=3DNone, parameters=3DNone):\n \"\"\"\n Creates :py:class:`aiid= a.orm.data.structure.StructureData` using ASE.\n\n .. note:: unable to c= orrectly import structures of alloys.\n .. note:: requires ASE module.\n= \"\"\"\n from aiida.orm.data.structure import StructureData\n\n k= wargs =3D {}\n if parameters is not None:\n kwargs =3D parameters= .get_dict()\n return {'structure': StructureData(ase=3Dcif.get_ase(**kwa= rgs))}\n", "source_file": "# -*- coding: utf-8 -*-\nfrom aiida.orm.data.sin= glefile import SinglefileData\nfrom aiida.orm.calculation.inline import opt= ional_inline\n\n__copyright__ =3D u\"Copyright (c), This file is part of th= e AiiDA platform. For further information please visit http://www.aiida.net= /.. All rights reserved.\"\n__license__ =3D \"MIT license, see LICENSE.txt = file\"\n__version__ =3D \"0.6.0\"\n__authors__ =3D \"The AiiDA team.\"\n\na= se_loops =3D {\n '_atom_site': [\n '_atom_site_label',\n '= _atom_site_occupancy',\n '_atom_site_fract_x',\n '_atom_site_= fract_y',\n '_atom_site_fract_z',\n '_atom_site_adp_type',\n = '_atom_site_thermal_displace_type',\n '_atom_site_B_iso_or_eq= uiv',\n '_atom_site_U_iso_or_equiv',\n '_atom_site_B_equiv_ge= om_mean',\n '_atom_site_U_equiv_geom_mean',\n '_atom_site_typ= e_symbol',\n ]\n}\n\nsymmetry_tags =3D [\n '_symmetry_equiv_pos_site_= id',\n '_symmetry_equiv_pos_as_xyz',\n\n '_symmetry_Int_Tables_number= ',\n '_symmetry_space_group_name_H-M',\n '_symmetry_space_group_name_= Hall',\n\n '_space_group_symop_id',\n '_space_group_symop_operation_x= yz',\n '_space_group_symop_sg_id',\n\n '_space_group_id',\n '_spac= e_group_IT_number',\n '_space_group_name_H-M_alt',\n '_space_group_na= me_Hall',\n]\n\ndef has_pycifrw():\n \"\"\"\n :return: True if the Py= CifRW module can be imported, False otherwise.\n \"\"\"\n try:\n = import CifFile\n except ImportError:\n return False\n retur= n True\n\n\ndef symop_string_from_symop_matrix_tr(matrix, tr=3D[0, 0, 0], e= ps=3D0):\n \"\"\"\n Construct a CIF representation of symmetry operat= or plus translation.\n See International Tables for Crystallography Vol.= A. (2002) for\n definition.\n\n :param matrix: 3x3 matrix, represent= ing the symmetry operator\n :param tr: translation vector of length 3 (d= efault [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 sig= n =3D \"-\"\n if sign:\n parts[i] =3D format(\"{}= {}{}\".format(parts[i],sign,axes[j]))\n if tr[i] < -eps or tr[i] > e= ps:\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:cl= ass:`aiida.orm.data.structure.StructureData` using ASE.\n\n .. note:: un= able to correctly import structures of alloys.\n .. note:: requires ASE = module.\n \"\"\"\n from aiida.orm.data.structure import StructureData= \n\n kwargs =3D {}\n if parameters is not None:\n kwargs =3D p= arameters.get_dict()\n return {'structure': StructureData(ase=3Dcif.get_= ase(**kwargs))}\n\n\n@optional_inline\ndef _get_aiida_structure_pymatgen_in= line(cif=3DNone, parameters=3DNone):\n \"\"\"\n Creates :py:class:`ai= ida.orm.data.structure.StructureData` using\n pymatgen.\n\n .. note::= requires pymatgen module.\n \"\"\"\n from pymatgen.io.cifio import C= ifParser\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 kwargs['primitive'] =3D kwargs.pop('primitive_cell', False)\= n parser =3D CifParser(cif.get_file_abs_path())\n try:\n struc= t =3D parser.get_structures(**kwargs)[0]\n return {'structure': Stru= ctureData(pymatgen_structure=3Dstruct)}\n except IndexError:\n ra= ise ValueError(\"pymatgen failed to provide a structure from the cif file\"= )\n\n\ndef cif_from_ase(ase, full_occupancies=3DFalse, add_fake_biso=3DFals= e):\n \"\"\"\n Construct a CIF datablock from the ASE structure. The = code is taken\n from\n https://wiki.fysik.dtu.dk/ase/epydoc/ase.io.ci= f-pysrc.html#write_cif,\n as the original ASE code contains a bug in pri= nting the\n Hermann-Mauguin symmetry space group symbol.\n\n :param a= se: ASE \"images\"\n :return: array of CIF datablocks\n \"\"\"\n f= rom numpy import arccos, pi, dot\n from numpy.linalg import norm\n\n = if not isinstance(ase, (list, tuple)):\n ase =3D [ase]\n\n databl= ocks =3D []\n for i, atoms in enumerate(ase):\n datablock =3D dic= t()\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"}, "897": {"element": = "Sn", "md5": "e841dd51a5be7d8e1b7434cd66fd9901", "filename": "sn_pbesol_v1.= uspp.F.UPF"}, "4924": {}, "4929": {"retrieve_list": ["aiida.out", "./out/ai= ida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"],= "last_jobinfo": "{\"cpu_time\": 380, \"job_id\": \"24.localhost\", \"wallc= lock_time_seconds\": 551, \"title\": \"aiida-4929\", \"num_machines\": 1, \= "job_state\": \"RUNNING\", \"queue_name\": \"batch\", \"annotation\": \"Job= started on Fri Nov 04 at 15:02\", \"RequestedWallclockTime\": 600, \"submi= ssion_time\": {\"date\": \"2016-11-04T16:02:34.000000\", \"timezone\": null= }, \"job_owner\": \"aiida\", \"allocated_machines\": [{\"num_cpus\": 1, \"j= obIndex\": 0, \"name\": \"localhost\"}], \"raw_data\": {\"comment\": \"Job = started on Fri Nov 04 at 15:02\", \"keep_files\": \"n\", \"rerunable\": \"F= alse\", \"qtime\": \"Fri Nov 4 16:02:34 2016\", \"resource_list.walltime\"= : \"00:10:00\", \"resource_list.select\": \"1:mpiprocs=3D1\", \"join_path\"= : \"n\", \"mtime\": \"Fri Nov 4 16:02:34 2016\", \"server\": \"localhost\"= , \"priority\": \"0\", \"job_state\": \"R\", \"etime\": \"Fri Nov 4 16:02:= 34 2016\", \"resources_used.cput\": \"00:06:20\", \"fault_tolerant\": \"Fal= se\", \"resource_list.nodect\": \"1\", \"walltime.remaining\": \"29\", \"jo= b_owner\": \"aiida@localhost\", \"exec_host\": \"localhost/0\", \"variable_= list\": \"PBS_O_QUEUE=3Dbatch,PBS_O_HOST=3Dlocalhost,PBS_O_HOME=3D/home/aii= da,PBS_O_LANG=3Den_US.UTF-8,PBS_O_LOGNAME=3Daiida,PBS_O_PATH=3D/home/aiida/= src/cod-tools/trunk/scripts:/home/aiida/aiida/bin:/usr/local/sbin:/usr/loca= l/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games,PBS_O_MAIL= =3D/var/mail/aiida,PBS_O_SHELL=3D/bin/bash,PBS_O_TZ=3DEurope/Zurich,PBS_SER= VER=3Dlocalhost,PBS_O_WORKDIR=3D/home/aiida/aiida_run/4d/d5/26c0-97fb-4bef-= 9cf4-22595f2445c7,LESSOPEN=3D| /usr/bin/lesspipe %s,_MP_FORK_LOGLEVEL_=3D20= ,MAIL=3D/var/mail/aiida,SSH_CLIENT=3D10.0.2.2 33557 22,USER=3Daiida,LC_TIME= =3Den_GB.UTF-8,CELERY_LOG_REDIRECT_LEVEL=3DWARNING,SUPERVISOR_GROUP_NAME=3D= aiida-daemon,_MP_FORK_LOGFORMAT_=3D[%(asctime)s: %(levelname)s/%(processNam= e)s] %(message)s,SHLVL=3D1,CELERY_LOG_FILE=3D,HOME=3D/home/aiida,OLDPWD=3D/= home/aiida/aiida,SSH_TTY=3D/dev/pts/2,LC_CTYPE=3Dlt_LT.UTF-8,LC_MONETARY=3D= en_GB.UTF-8,DJANGO_PROJECT_DIR=3D/home/aiida/aiida,LOGNAME=3Daiida,CELERY_L= OG_LEVEL=3D20,_=3D/home/aiida/aiida/bin/verdi,TERM=3Dxterm,XDG_SESSION_ID= =3D1,PATH=3D/home/aiida/src/cod-tools/trunk/scripts:/home/aiida/aiida/bin:/= usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr= /local/games,XDG_RUNTIME_DIR=3D/run/user/1001,PERL5LIB=3D/home/aiida/src/co= d-tools/trunk/src/lib/perl5,LC_ADDRESS=3Den_GB.UTF-8,DISPLAY=3Dlocalhost:10= .0,DJANGO_SETTINGS_MODULE=3Daiida.backends.djsite.settings.settings,LANG=3D= en_US.UTF-8,LC_TELEPHONE=3Den_GB.UTF-8,SUPERVISOR_ENABLED=3D1,LS_COLORS=3Dr= s=3D0:di=3D01;34:ln=3D01;36:mh=3D00:pi=3D40;33:so=3D01;35:do=3D01;35:bd=3D4= 0;33;01:cd=3D40;33;01:or=3D40;31;01:su=3D37;41:sg=3D30;43:ca=3D30;41:tw=3D3= 0;42:ow=3D34;42:st=3D37;44:ex=3D01;32:*.tar=3D01;31:*.tgz=3D01;31:*.arj=3D0= 1;31:*.taz=3D01;31:*.lzh=3D01;31:*.lzma=3D01;31:*.tlz=3D01;31:*.txz=3D01;31= :*.zip=3D01;31:*.z=3D01;31:*.Z=3D01;31:*.dz=3D01;31:*.gz=3D01;31:*.lz=3D01;= 31:*.xz=3D01;31:*.bz2=3D01;31:*.bz=3D01;31:*.tbz=3D01;31:*.tbz2=3D01;31:*.t= z=3D01;31:*.deb=3D01;31:*.rpm=3D01;31:*.jar=3D01;31:*.war=3D01;31:*.ear=3D0= 1;31:*.sar=3D01;31:*.rar=3D01;31:*.ace=3D01;31:*.zoo=3D01;31:*.cpio=3D01;31= :*.7z=3D01;31:*.rz=3D01;31:*.jpg=3D01;35:*.jpeg=3D01;35:*.gif=3D01;35:*.bmp= =3D01;35:*.pbm=3D01;35:*.pgm=3D01;35:*.ppm=3D01;35:*.tga=3D01;35:*.xbm=3D01= =3B35:*.xpm=3D01;35:*.tif=3D01;35:*.tiff=3D01;35:*.png=3D01;35:*.svg=3D01;35:= *.svgz=3D01;35:*.mng=3D01;35:*.pcx=3D01;35:*.mov=3D01;35:*.mpg=3D01;35:*.mp= eg=3D01;35:*.m2v=3D01;35:*.mkv=3D01;35:*.webm=3D01;35:*.ogm=3D01;35:*.mp4= =3D01;35:*.m4v=3D01;35:*.mp4v=3D01;35:*.vob=3D01;35:*.qt=3D01;35:*.nuv=3D01= =3B35:*.wmv=3D01;35:*.asf=3D01;35:*.rm=3D01;35:*.rmvb=3D01;35:*.flc=3D01;35:*= .avi=3D01;35:*.fli=3D01;35:*.flv=3D01;35:*.gl=3D01;35:*.dl=3D01;35:*.xcf=3D= 01;35:*.xwd=3D01;35:*.yuv=3D01;35:*.cgm=3D01;35:*.emf=3D01;35:*.axv=3D01;35= :*.anx=3D01;35:*.ogv=3D01;35:*.ogx=3D01;35:*.aac=3D00;36:*.au=3D00;36:*.fla= c=3D00;36:*.mid=3D00;36:*.midi=3D00;36:*.mka=3D00;36:*.mp3=3D00;36:*.mpc=3D= 00;36:*.ogg=3D00;36:*.ra=3D00;36:*.wav=3D00;36:*.axa=3D00;36:*.oga=3D00;36:= *.spx=3D00;36:*.xspf=3D00;36:,SSH_AUTH_SOCK=3D/tmp/ssh-sB5E4bgHlq/agent.268= 0,SHELL=3D/bin/bash,LC_NAME=3Den_GB.UTF-8,LESSCLOSE=3D/usr/bin/lesspipe %s = %s,LC_MEASUREMENT=3Den_GB.UTF-8,_MP_FORK_LOGFILE_=3D,SUPERVISOR_SERVER_URL= =3Dunix:///home/aiida/.aiida/daemon/supervisord.sock,LC_IDENTIFICATION=3Den= _GB.UTF-8,SUPERVISOR_PROCESS_NAME=3Daiida-daemon,LC_ALL=3Den_US.UTF-8,PWD= =3D/home/aiida/aiida_run/4d/d5/26c0-97fb-4bef-9cf4-22595f2445c7,SSH_CONNECT= ION=3D10.0.2.2 33557 10.0.2.15 22,LC_NUMERIC=3Den_GB.UTF-8,PYTHONPATH=3D/ho= me/aiida/aiida:/home/aiida/codes/ase:,LC_PAPER=3Den_GB.UTF-8,TZ=3DEurope/Zu= rich,CELERY_LOG_REDIRECT=3D1\", \"checkpoint\": \"u\", \"mail_points\": \"n= \", \"start_time\": \"Fri Nov 4 16:02:34 2016\", \"start_count\": \"1\", \= "hold_types\": \"n\", \"resources_used.vmem\": \"248684kb\", \"resources_us= ed.walltime\": \"00:09:11\", \"error_path\": \"localhost:/home/aiida/aiida_= run/4d/d5/26c0-97fb-4bef-9cf4-22595f2445c7/_scheduler-stderr.txt\", \"submi= t_args\": \"_aiidasubmit.sh\", \"ctime\": \"Fri Nov 4 16:02:34 2016\", \"s= ession_id\": \"31835\", \"job_name\": \"aiida-4929\", \"queue\": \"batch\",= \"resource_list.nodes\": \"1\", \"output_path\": \"localhost:/home/aiida/a= iida_run/4d/d5/26c0-97fb-4bef-9cf4-22595f2445c7/_scheduler-stdout.txt\", \"= resources_used.mem\": \"108200kb\"}, \"detailedJobinfo\": \"Detailed jobinf= o obtained with command 'tracejob -v '24.localhost''\\nReturn Code: 0\\n---= ----------------------------------------------------------\\nstdout:\\n\\nJ= ob: 24.localhost\\n\\n11/04/2016 15:02:34 S enqueuing into batch, state= 1 hop 1\\n11/04/2016 15:02:34 S Job Queued at request of aiida@localho= st, owner =3D aiida@localhost, job name =3D aiida-4929, queue =3D batch\\n1= 1/04/2016 15:02:34 S Job Modified at request of Scheduler@localhost\\n1= 1/04/2016 15:02:34 L Job Run\\n11/04/2016 15:02:34 S Job Run at req= uest of Scheduler@localhost\\n11/04/2016 15:02:34 S Not sending email: = job requested no e-mail\\n11/04/2016 15:02:34 A queue=3Dbatch\\n11/04/2= 016 15:02:34 A user=3Daiida group=3Daiida jobname=3Daiida-4929 queue=3D= batch ctime=3D1478271754 qtime=3D1478271754 etime=3D1478271754 start=3D1478= 271754 owner=3Daiida@localhost exec_host=3Dlocalhost/0 Resource_List.needno= des=3D1 Resource_List.nodect=3D1 Resource_List.nodes=3D1 Resource_List.sele= ct=3D1:mpiprocs=3D1 Resource_List.walltime=3D00:10:00 \\n11/04/2016 15:12:3= 5 S Not sending email: job requested no e-mail\\n11/04/2016 15:12:35 S= Exit_status=3D2 resources_used.cput=3D00:06:54 resources_used.mem=3D108= 200kb resources_used.vmem=3D248684kb resources_used.walltime=3D00:10:01\\n1= 1/04/2016 15:12:35 S dequeuing from batch, state COMPLETE\\n11/04/2016 = 15:12:35 M scan_for_terminated: job 24.localhost task 1 terminated, sid= =3D31835\\n11/04/2016 15:12:35 M job was terminated\\n11/04/2016 15:12:= 35 M obit sent to server\\n11/04/2016 15:12:35 A user=3Daiida group= =3Daiida jobname=3Daiida-4929 queue=3Dbatch ctime=3D1478271754 qtime=3D1478= 271754 etime=3D1478271754 start=3D1478271754 owner=3Daiida@localhost exec_h= ost=3Dlocalhost/0 Resource_List.neednodes=3D1 Resource_List.nodect=3D1 Reso= urce_List.nodes=3D1 Resource_List.select=3D1:mpiprocs=3D1 Resource_List.wal= ltime=3D00:10:00 session=3D31835 end=3D1478272355 Exit_status=3D2 resources= _used.cput=3D00:06:54 resources_used.mem=3D108200kb resources_used.vmem=3D2= 48684kb resources_used.walltime=3D00:10:01\\n\\nstderr:\\n/var/spool/torque= /server_priv/accounting/20161104: Successfully located matching job records= \\n/var/spool/torque/server_logs/20161104: Successfully located matching jo= b records\\n/var/spool/torque/mom_logs/20161104: Successfully located match= ing job records\\n/var/spool/torque/sched_logs/20161104: Successfully locat= ed matching job records\\n\\n\"}", "job_id": "24.localhost", "scheduler_sta= te": "DONE", "parser": "quantumespresso.basicpw", "linkname_retrieved": "re= trieved", "jobresource_params": {"num_machines": 1, "num_mpiprocs_per_machi= ne": 1, "default_mpiprocs_per_machine": 1}, "remote_workdir": "/home/aiida/= aiida_run/4d/d5/26c0-97fb-4bef-9cf4-22595f2445c7", "state": "FAILED", "max_= wallclock_seconds": 600, "retrieve_singlefile_list": [], "scheduler_lastche= cktime": "2016-11-04T15:12:36.488072"}, "4681": {"is_local": false, "append= _text": "", "remote_exec_path": "/home/aiida/espresso-5.1/bin/pw.x", "prepe= nd_text": "", "input_plugin": "quantumespresso.pw"}, "4187": {"element": "O= ", "md5": "501638753501ef6325af9037351f7734", "filename": "o_pbesol_v1.2.us= pp.F.UPF"}, "4959": {}, "4961": {"volume": 58.4110783403851, "xml_warnings"= : [], "stress": [[-1.3385088865152, 0.0, 0.0], [0.0, -1.3385088865152, 0.0]= , [0.0, 0.0, -1.3385088865152]], "fermi_energy": 14.0718239296512, "number_= of_species": 3, "parser_info": "AiiDA QE Basic Parser v0.1", "energy": -546= 3.98653851468, "warnings": ["Maximum CPU time exceeded"], "stress_units": "= GPascal", "total_force_units": "ev / angstrom", "forces_units": "ev / angst= rom", "energy_accuracy_units": "eV", "energy_units": "eV", "total_force": 0= .0, "fermi_energy_units": "eV", "number_of_bands": 28, "number_of_atoms": 5= , "energy_accuracy": 1.496626089783e-12, "parser_warnings": []}, "1485": {"= element": "Ta", "md5": "5dd23d6859724cbb2c0d9b6294d5f84c", "filename": "ta_= pbesol_v1.uspp.F.UPF"}, "4960": {"kinds": [{"symbols": ["O"], "weights": [1= .0], "mass": 15.9994, "name": "O"}, {"symbols": ["Sn"], "mass": 118.71, "we= ights": [1.0], "name": "Sn"}, {"symbols": ["Ta"], "mass": 180.9479, "weight= s": [1.0], "name": "Ta"}], "pbc3": true, "pbc2": true, "pbc1": true, "sites= ": [{"position": [0.0, 2.01255200410853, 2.01255200410853], "kind_name": "O= "}, {"position": [2.01255200410853, 2.01255200410853, 0.0], "kind_name": "O= "}, {"position": [2.01255200410853, 0.0, 2.01255200410853], "kind_name": "O= "}, {"position": [0.0, 0.0, 0.0], "kind_name": "Sn"}, {"position": [2.01255= 200410853, 2.01255200410853, 2.01255200410853], "kind_name": "Ta"}], "cell"= : [[4.02510400821707, 0.0, 0.0], [0.0, 4.02510400821707, 0.0], [0.0, 0.0, 4= .02510400821707]]}, "4962": {"array|energy_accuracy": [3], "array|fermi_ene= rgy": [3], "array|forces": [3, 5, 3], "array|stress": [3, 3, 3], "array|ene= rgy": [3], "array|total_force": [3]}, "4954": {"remote_path": "/home/aiida/= aiida_run/4d/d5/26c0-97fb-4bef-9cf4-22595f2445c7"}, "4926": {"kinds": [{"sy= mbols": ["O"], "weights": [1.0], "mass": 15.9994, "name": "O"}, {"symbols":= ["Sn"], "mass": 118.71, "weights": [1.0], "name": "Sn"}, {"symbols": ["Ta"= ], "mass": 180.9479, "weights": [1.0], "name": "Ta"}], "pbc3": true, "pbc2"= : true, "pbc1": true, "sites": [{"position": [2.37581479034587e-16, 1.94, 1= .94], "kind_name": "O"}, {"position": [1.94, 1.94, 0.0], "kind_name": "O"},= {"position": [1.94, 1.18790739517293e-16, 1.94], "kind_name": "O"}, {"posi= tion": [0.0, 0.0, 0.0], "kind_name": "Sn"}, {"position": [1.94, 1.94, 1.94]= , "kind_name": "Ta"}], "cell": [[3.88, 0.0, 0.0], [2.37581479034587e-16, 3.= 88, 0.0], [2.37581479034587e-16, 2.37581479034587e-16, 3.88]]}}} ; 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/05/ . . ? ? . . 17 aiida/nodes/05/83/ . . ? ? . . 18 aiida/nodes/05/83/0f89-6bb1-4df8-bd44-37ae1fe3fe6f/ . . ? ? . . 19 aiida/nodes/05/83/0f89-6bb1-4df8-bd44-37ae1fe3fe6f/path/ . . ? ? . . 20 aiida/nodes/06/ . . ? ? . . 21 aiida/nodes/06/ca/ . . ? ? . . 22 aiida/nodes/06/ca/5586-a556-4af5-ac0d-6382ef82b1a4/ . . ? ? . . 23 aiida/nodes/06/ca/5586-a556-4af5-ac0d-6382ef82b1a4/path/ . . ? ? . . 24 aiida/nodes/26/ . . ? ? . . 25 aiida/nodes/26/a7/ . . ? ? . . 26 aiida/nodes/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/ . . ? ? . . 27 aiida/nodes/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/ . . ? ? . . 28 aiida/nodes/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF e841dd51a5be7d8e1b7434cd66fd9901 59dee6a9698e7f585feaf19e8d2f9bb3de73b68c ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4D 4 2 10.00 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-5.29318376006E-10 -5.42561890501E-10 -5.56135859266E-10 -5.70003842354E-10 -5.84254411371E-10 -5.98806741231E-10 -6.13739347269E-10 -6.29029896011E-10 -6.44658529175E-10 -6.60712659622E-10 -6.77091939644E-10 -6.93900026274E-10 -7.11108420358E-10 -7.28688457307E-10 -7.46735269657E-10 -7.65144951983E-10 -7.84029806964E-10 -8.03327525180E-10 -8.23122706371E-10 -8.43287042177E-10 -8.63975502878E-10 -8.85118797444E-10 -9.06744328797E-10 -9.28878192627E-10 -9.51438576697E-10 -9.74561004232E-10 -9.98173543676E-10 -1.02229061407E-09 -1.04698846819E-09 -1.07209456024E-09 -1.09785000405E-09 -1.12408065049E-09 -1.15088091296E-09 -1.17827080586E-09 -1.20609111876E-09 -1.23458028328E-09 -1.26359412318E-09 -1.29314982758E-09 -1.32333202581E-09 -1.35394678520E-09 -1.38523454268E-09 -1.41703041347E-09 -1.44937650410E-09 -1.48234252626E-09 -1.51567369265E-09 -1.54970443052E-09 -1.58416210335E-09 -1.61914105009E-09 -1.65468925705E-09 -1.69051765401E-09 -1.72695017461E-09 -1.76375949141E-09 -1.80093875999E-09 -1.83860064281E-09 -1.87634533698E-09 -1.91459109941E-09 -1.95298879011E-09 -1.99158051476E-09 -2.03041219467E-09 -2.06905741212E-09 -2.10795987277E-09 -2.14666489280E-09 -2.18522794121E-09 -2.22365286645E-09 -2.26146378672E-09 -2.29903274691E-09 -2.33593847215E-09 -2.37211486099E-09 -2.40752364629E-09 -2.44166875393E-09 -2.47480295037E-09 -2.50646159489E-09 -2.53652633881E-09 -2.56488471452E-09 -2.59077392432E-09 -2.61470040642E-09 -2.63575889351E-09 -2.65394057393E-09 -2.66872014132E-09 -2.67998423575E-09 -2.68675322772E-09 -2.68931059383E-09 -2.68669065271E-09 -2.67847809397E-09 -2.66431651229E-09 -2.64298459158E-09 -2.61461966076E-09 -2.57792011637E-09 -2.53229998358E-09 -2.47708444826E-09 -2.41072720423E-09 -2.33299982225E-09 -2.24247502070E-09 -2.13782658416E-09 -2.01832880393E-09 -1.88169724936E-09 -1.72744457061E-09 -1.55345412884E-09 -1.35801124608E-09 -1.13965531949E-09 -8.95467145511E-10 -6.24371587261E-10 -3.23355273455E-10 1.00245348461E-11 3.77985408611E-10 7.84881287091E-10 1.23210258659E-09 1.72431273237E-09 2.26488381673E-09 2.85746914305E-09 3.50760138334E-09 4.21830071840E-09 4.99595695859E-09 5.84531766042E-09 6.77221752407E-09 7.78416202992E-09 8.88630224571E-09 1.00870980398E-08 1.13945393462E-08 1.28161987612E-08 1.43635230211E-08 1.60440276805E-08 1.78700810423E-08 1.98530581270E-08 2.20048276375E-08 2.43407758225E-08 2.68731174585E-08 2.96195189290E-08 3.25960413284E-08 3.58210846480E-08 3.93157789891E-08 4.30993396585E-08 4.71963030927E-08 5.16311021559E-08 5.64298494210E-08 6.16235734595E-08 6.72405197298E-08 7.33163022547E-08 7.98862685750E-08 8.69892339027E-08 9.46692811403E-08 1.02968818359E-07 1.11938465211E-07 1.21631485636E-07 1.32102397781E-07 1.43416705998E-07 1.55635901653E-07 1.68833937375E-07 1.83087549955E-07 1.98477671088E-07 2.15097797696E-07 2.33039139793E-07 2.52408905399E-07 2.73317896532E-07 2.95885865859E-07 3.20246424249E-07 3.46535207456E-07 3.74905678982E-07 4.05521235931E-07 4.38555397369E-07 4.74201883430E-07 5.12659037418E-07 5.54150960819E-07 5.98913684208E-07 6.47201539592E-07 6.99294382720E-07 7.55483804573E-07 8.16093394587E-07 8.81467896785E-07 9.51977722919E-07 1.02802838902E-06 1.11004680314E-06 1.19850159190E-06 1.29389627819E-06 1.39676829740E-06 1.50770847863E-06 1.62733802910E-06 1.75633912077E-06 1.89544311294E-06 2.04543413282E-06 2.20716886685E-06 2.38155329667E-06 2.56958030559E-06 2.77231134816E-06 2.99089013218E-06 3.22655927222E-06 3.48064121138E-06 3.75457671955E-06 4.04991033245E-06 4.36830781504E-06 4.71157392554E-06 5.08163259211E-06 5.48058062112E-06 5.91066448462E-06 6.37430445707E-06 6.87412583359E-06 7.41292967142E-06 7.99375996075E-06 8.61988626565E-06 9.29483024131E-06 1.00224000882E-05 1.08066790290E-05 1.16520871020E-05 1.25633761600E-05 1.35456693542E-05 1.46044997780E-05 1.57458041561E-05 1.69760033756E-05 1.83020106268E-05 1.97312644057E-05 2.12718061384E-05 2.29322661696E-05 2.47219717067E-05 2.66509648798E-05 2.87300551747E-05 3.09709209801E-05 3.33860985062E-05 3.59891369892E-05 3.87946133793E-05 4.18182331868E-05 4.50769404087E-05 4.85889461416E-05 5.23739089796E-05 5.64529939210E-05 6.08489872367E-05 6.55864739523E-05 7.06918782688E-05 7.61937179516E-05 8.21226829978E-05 8.85118244863E-05 9.53967747481E-05 1.02815851749E-04 1.10810378441E-04 1.19424823478E-04 1.28707070443E-04 1.38708729917E-04 1.49485278202E-04 1.61096546927E-04 1.73606886098E-04 1.87085585184E-04 2.01607277478E-04 2.17252209323E-04 2.34106840917E-04 2.52264177169E-04 2.71824307788E-04 2.92894978387E-04 3.15592047641E-04 3.40040234341E-04 3.66373672112E-04 3.94736635594E-04 4.25284363351E-04 4.58183684920E-04 4.93614105799E-04 5.31768554584E-04 5.72854443761E-04 6.17094758533E-04 6.64729036333E-04 7.16014773130E-04 7.71228543992E-04 8.30667447680E-04 8.94650590611E-04 9.63520530590E-04 1.03764507954E-03 1.11741898757E-03 1.20326579214E-03 1.29563995486E-03 1.39502871927E-03 1.50195466002E-03 1.61697782630E-03 1.74069833649E-03 1.87375913402E-03 2.01684853594E-03 2.17070346409E-03 2.33611241178E-03 2.51391865426E-03 2.70502387973E-03 2.91039143345E-03 3.13105037624E-03 3.36809917955E-03 3.62270973064E-03 3.89613171036E-03 4.18969646261E-03 4.50482188191E-03 4.84301653052E-03 5.20588428022E-03 5.59512910171E-03 6.01255918721E-03 6.46009199779E-03 6.93975837842E-03 7.45370687588E-03 8.00420797772E-03 8.59365745763E-03 9.22458009618E-03 9.89963214707E-03 1.06216035176E-02 1.13934191562E-02 1.22181389526E-02 1.30989571885E-02 1.40391998677E-02 1.50423205762E-02 1.61118946203E-02 1.72516099456E-02 1.84652565666E-02 1.97567115890E-02 2.11299212772E-02 2.25888789424E-02 2.41375971097E-02 2.57800756829E-02 2.75202623129E-02 2.93620066166E-02 3.13090062575E-02 3.33647432635E-02 3.55324115733E-02 3.78148318108E-02 4.02143543916E-02 4.27327484410E-02 4.53710744167E-02 4.81295410975E-02 5.10073422106E-02 5.40024734812E-02 5.71115273001E-02 6.03294620035E-02 6.36493472636E-02 6.70620791405E-02 7.05560673194E-02 7.41168905014E-02 7.77269185229E-02 8.13649026336E-02 8.50055297863E-02 8.86189438135E-02 9.21702334189E-02 9.56188871505E-02 9.89182217235E-02 1.02014784284E-01 1.04847736963E-01 1.07348232604E-01 1.09438788434E-01 1.11032679368E-01 1.12033357405E-01 1.12333927897E-01 1.11816705740E-01 1.10352875455E-01 1.07802306732E-01 1.04013551291E-01 9.88240840330E-02 9.20608427065E-02 8.35411229138E-02 7.30739180715E-02 6.04617661119E-02 4.55032051045E-02 2.79959273261E-02 7.74072269514E-03 -1.54536724142E-02 -4.17647414532E-02 -7.13492635309E-02 -1.04335224774E-01 -1.40812516897E-01 -1.80822380322E-01 -2.24345632447E-01 -2.71289743531E-01 -3.21474921011E-01 -3.74619464642E-01 -4.30324745114E-01 -4.88060345882E-01 -5.47150034791E-01 -6.06759448332E-01 -6.65886586792E-01 -7.23356417139E-01 -7.77821151675E-01 -8.27767947277E-01 -8.71535967614E-01 -9.07344863088E-01 -9.33336681758E-01 -9.47633084601E-01 -9.48409272621E-01 -9.33985301849E-01 -9.02934290760E-01 -8.54205296757E-01 -7.87256354325E-01 -7.02190099988E-01 -5.99880659051E-01 -4.82076010298E-01 -3.51455057868E-01 -2.11613643463E-01 -6.69493694374E-02 7.75872010794E-02 2.16905661526E-01 3.46375007558E-01 4.62610126104E-01 5.64407679976E-01 6.53726956147E-01 7.36504348617E-01 8.22925677823E-01 9.26535304817E-01 1.06120542885E+00 1.23447761614E+00 1.43512884251E+00 1.61139182080E+00 1.63923603011E+00 1.23738255330E+00 4.50267711279E-01 -2.12267389966E-02 -1.92377570546E-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 9 Number of nonzero Dij 1 1 7.26724140949E+00 1 2 -1.45567350518E+00 2 2 -3.42679860399E-01 3 3 1.92623951678E+00 3 4 -2.74669764369E+00 4 4 3.27070517091E-01 5 5 1.50897666012E+01 5 6 -2.25062581031E+01 6 6 3.30368553417E+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)) -9.37316961085E-02 Q_int 0.00000000000E+00 1.73051870888E-17 7.09841700641E-17 1.63800219357E-16 2.98681023040E-16 4.78727692413E-16 7.07224243883E-16 9.87647581938E-16 1.32367800928E-15 1.71921029153E-15 2.17836530534E-15 2.70550230024E-15 3.30523180608E-15 3.98242921963E-15 4.74224910557E-15 5.59014024895E-15 6.53186149815E-15 7.57349843926E-15 8.72148094514E-15 9.98260164427E-15 1.13640353574E-14 1.28733595516E-14 1.45185758654E-14 1.63081327588E-14 1.82509493486E-14 2.03564404886E-14 2.26345431593E-14 2.50957442365E-14 2.77511097076E-14 3.06123154123E-14 3.36916793863E-14 3.70021958902E-14 4.05575712105E-14 4.43722613258E-14 4.84615115328E-14 5.28413981342E-14 5.75288722952E-14 6.25418061797E-14 6.78990414846E-14 7.36204404960E-14 7.97269397967E-14 8.62406067627E-14 9.31846989923E-14 1.00583726818E-13 1.08463519064E-13 1.16851292207E-13 1.25775723133E-13 1.35267025655E-13 1.45357031003E-13 1.56079272477E-13 1.67469074488E-13 1.79563646212E-13 1.92402180083E-13 2.06025955392E-13 2.20478447241E-13 2.35805441133E-13 2.52055153491E-13 2.69278358406E-13 2.87528520936E-13 3.06861937297E-13 3.27337882295E-13 3.49018764377E-13 3.71970288693E-13 3.96261628570E-13 4.21965605850E-13 4.49158880531E-13 4.77922150203E-13 5.08340359766E-13 5.40502921982E-13 5.74503949391E-13 6.10442498207E-13 6.48422824775E-13 6.88554655264E-13 7.30953469265E-13 7.75740798000E-13 8.23044537918E-13 8.72999280433E-13 9.25746658675E-13 9.81435712090E-13 1.04022326984E-12 1.10227435393E-12 1.16776260312E-12 1.23687071869E-12 1.30979093308E-12 1.38672550274E-12 1.46788722633E-12 1.55349998959E-12 1.64379933824E-12 1.73903308043E-12 1.83946192008E-12 1.94536012295E-12 2.05701621687E-12 2.17473372806E-12 2.29883195531E-12 2.42964678394E-12 2.56753154175E-12 2.71285789886E-12 2.86601681389E-12 3.02741952880E-12 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 29 aiida/nodes/2f/ . . ? ? . . 30 aiida/nodes/2f/31/ . . ? ? . . 31 aiida/nodes/2f/31/e645-bd75-4e84-aa6a-a45e8031f9b8/ . . ? ? . . 32 aiida/nodes/2f/31/e645-bd75-4e84-aa6a-a45e8031f9b8/path/ . . ? ? . . 33 aiida/nodes/3b/ . . ? ? . . 34 aiida/nodes/3b/18/ . . ? ? . . 35 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . . 36 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . . 37 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 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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 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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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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 38 aiida/nodes/43/ . . ? ? . . 39 aiida/nodes/43/bc/ . . ? ? . . 40 aiida/nodes/43/bc/65cb-ba84-40d6-ad6c-6e162e25a8eb/ . . ? ? . . 41 aiida/nodes/43/bc/65cb-ba84-40d6-ad6c-6e162e25a8eb/path/ . . ? ? . . 42 aiida/nodes/43/bc/65cb-ba84-40d6-ad6c-6e162e25a8eb/path/energy.npy 6784b82d2a60696a9d3afd3595e6cd98 90170d778dc2bbd738b1ba5a558972ca7ad31e9d ? ? ;=93NUMPY=01=00F=00{'descr': '=F7=D0=3D=96=E0=C6=08>=D0x 'aiida.out' ; . 61 aiida/nodes/4d/d5/26c0-97fb-4bef-9cf4-22595f2445c7/raw_input/aiida.in 9e8658310e8923fd2e351e7142094fa1 adffb0217f5416ecb2d148042147303014cebe02 ? ? ;&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 Sn 118.71 sn_pbesol_v1.uspp.F.UPF Ta 180.9479 ta_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom O 0.0000000000 1.9400000000 1.9400000000 O 1.9400000000 1.9400000000 0.0000000000 O 1.9400000000 0.0000000000 1.9400000000 Sn 0.0000000000 0.0000000000 0.0000000000 Ta 1.9400000000 1.9400000000 1.9400000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 3.8800000000 0.0000000000 0.0000000000 0.0000000000 3.8800000000 0.0000000000 0.0000000000 0.0000000000 3.8800000000 ; . 62 aiida/nodes/4d/d5/26c0-97fb-4bef-9cf4-22595f2445c7/raw_input/out/ . . ? ? . . 63 aiida/nodes/4d/d5/26c0-97fb-4bef-9cf4-22595f2445c7/raw_input/pseudo/ . . ? ? . . 64 aiida/nodes/5f/ . . ? ? . . 65 aiida/nodes/5f/97/ . . ? ? . . 66 aiida/nodes/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/ . . ? ? . . 67 aiida/nodes/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ . . ? ? . . 68 aiida/nodes/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ta_pbesol_v1.uspp.F.UPF 5dd23d6859724cbb2c0d9b6294d5f84c eac7b52a6f54bcbe975b64dd7ef0d1bdc8e1a485 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.40000000000 -5.36691758000 5P 5 1 6.00 0.00000000000 1.50000000000 -2.89713302000 5D 5 2 3.00 0.00000000000 1.70000000000 -0.26616252200 6S 6 0 2.00 0.00000000000 1.40000000000 -0.40203793300 6P 6 1 0.00 0.00000000000 1.50000000000 -0.10024415500 0 Version Number Ta Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 13.00000000000 Z valence -140.98416895300 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 921 Number of points in mesh 5 7 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 3.00 6S 0 2.00 6P 1 0.00 0.00000000000E+00 5.80422042191E-07 1.17076558915E-06 1.77120023515E-06 2.38189847345E-06 3.00303574583E-06 3.63479049302E-06 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3.34405706385E-04 3.57827703219E-04 3.82888567988E-04 4.09702815040E-04 4.38392908934E-04 4.69089881027E-04 5.01933857414E-04 5.37074756542E-04 5.74672900349E-04 6.14899806892E-04 6.57938889214E-04 7.03986360411E-04 7.53252034933E-04 8.05960356536E-04 8.62351319931E-04 9.22681637546E-04 9.87225797671E-04 1.05627739240E-03 1.13015032889E-03 1.20918033245E-03 1.29372636917E-03 1.38417227062E-03 1.48092848686E-03 1.58443381604E-03 1.69515747483E-03 1.81360105131E-03 1.94030085678E-03 2.07583016372E-03 2.22080187167E-03 2.37587107387E-03 2.54173807042E-03 2.71915130782E-03 2.90891080159E-03 3.11187147786E-03 3.32894706618E-03 3.56111390710E-03 3.80941536449E-03 4.07496615628E-03 4.35895735700E-03 4.66266137117E-03 4.98743745284E-03 5.33473758292E-03 5.70611250579E-03 6.10321851170E-03 6.52782424012E-03 6.98181834527E-03 7.46721720895E-03 7.98617358840E-03 8.54098533336E-03 9.13410515717E-03 9.76815044431E-03 1.04459142696E-02 1.11703764546E-02 1.19447159322E-02 1.27723231844E-02 1.36568141060E-02 1.46020439688E-02 1.56121229021E-02 1.66914315501E-02 1.78446382745E-02 1.90767167617E-02 2.03929648636E-02 2.17990245566E-02 2.33009024398E-02 2.49049920312E-02 2.66180963058E-02 2.84474522233E-02 3.04007554886E-02 3.24861873424E-02 3.47124415674E-02 3.70887536008E-02 3.96249297064E-02 4.23313783448E-02 4.52191413995E-02 4.82999275987E-02 5.15861455495E-02 5.50909388388E-02 5.88282204543E-02 6.28127089458E-02 6.70599637767E-02 7.15864211837E-02 7.64094300570E-02 8.15472860371E-02 8.70192661507E-02 9.28456600564E-02 9.90478010048E-02 1.05648092081E-01 1.12670030800E-01 1.20138227171E-01 1.28078418398E-01 1.36517474662E-01 1.45483399157E-01 1.55005316288E-01 1.65113450896E-01 1.75839091939E-01 1.87214543106E-01 1.99273053159E-01 2.12048727893E-01 2.25576416336E-01 2.39891570909E-01 2.55030076544E-01 2.71028043141E-01 2.87921560183E-01 3.05746403569E-01 3.24537694370E-01 3.44329497741E-01 3.65154361190E-01 3.87042778895E-01 4.10022580850E-01 4.34118232047E-01 4.59350039907E-01 4.85733254235E-01 5.13277057625E-01 5.41983429845E-01 5.71845884717E-01 6.02848063241E-01 6.34962182792E-01 6.68147328189E-01 7.02347587183E-01 7.37490021481E-01 7.73482478887E-01 8.10211251002E-01 8.47538584503E-01 8.85300071020E-01 9.23301934752E-01 9.61318266178E-01 9.99088245235E-01 1.03631343415E+00 1.07265522127E+00 1.10773254217E+00 1.14112001475E+00 1.17234668116E+00 1.20089557139E+00 1.22620437444E+00 1.24766754018E+00 1.26464022451E+00 1.27644454711E+00 1.28237874158E+00 1.28172986015E+00 1.27379082440E+00 1.25788273217E+00 1.23338346912E+00 1.19976383391E+00 1.15663253024E+00 1.10379156412E+00 1.04130373082E+00 9.69574057479E-01 8.89447187751E-01 8.02322827065E-01 7.10291403737E-01 6.16292103358E-01 5.24295280969E-01 4.39510990141E-01 3.68624846560E-01 3.20061683930E-01 3.04276280233E-01 3.50257630653E-01 3.48768730494E-01 3.14333131505E-01 2.54759829777E-01 1.80137313466E-01 1.03038606937E-01 3.82282645693E-02 4.08233701895E-03 6.27493305477E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 10 Number of nonzero Dij 1 1 -3.34468121380E+00 1 2 9.42896973263E-01 2 2 -2.87247944851E+00 3 3 -4.24506034888E+00 3 4 -1.66794106657E+00 4 4 -2.10321975352E+00 5 5 -2.61769589784E+00 5 6 6.13581061788E-01 6 6 -2.58517699432E-01 7 7 1.11202586648E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.30000000000E+00 2 1.30000000000E+00 3 1.30000000000E+00 4 1.30000000000E+00 5 1.30000000000E+00 6 1.30000000000E+00 7 1.30000000000E+00 1 1 0 i j (l(j)) -3.05162003370E-01 Q_int 0.00000000000E+00 -1.44855280722E-12 -5.89367843787E-12 -1.34890654115E-11 -2.43945623145E-11 -3.87764049129E-11 -5.68074513470E-11 -7.86674256920E-11 -1.04543170175E-10 -1.34628906358E-10 -1.69126505584E-10 -2.08245769039E-10 -2.52204717733E-10 -3.01229892770E-10 -3.55556666260E-10 -4.15429563242E-10 -4.81102595003E-10 -5.52839604197E-10 -6.30914622169E-10 -7.15612238911E-10 -8.07227986103E-10 -9.06068733667E-10 -1.01245310034E-09 -1.12671187875E-09 -1.24918847542E-09 -1.38023936642E-09 -1.52023456895E-09 -1.66955812961E-09 -1.82860862986E-09 -1.99779970930E-09 -2.17756060732E-09 -2.36833672384E-09 -2.57059019978E-09 -2.78480051796E-09 -3.01146512506E-09 -3.25110007547E-09 -3.50424069781E-09 -3.77144228476E-09 -4.05328080720E-09 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but has no info as to the process that caused that situation. -------------------------------------------------------------------------- ; . 95 aiida/nodes/f9/f1/df8e-00c2-4f1e-9869-c75b5eb67a24/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 96 aiida/nodes/f9/f1/df8e-00c2-4f1e-9869-c75b5eb67a24/path/aiida.out 6b06062df30fafcd4b8321d0edda9f09 398be8e85acee1b791da39c324dc2f50213a187f ? ? ; Program PWSCF v.5.1 starts on 4Nov2016 at 16: 2:34 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 1549 777 241 45553 16135 2777 bravais-lattice index = 0 lattice parameter (alat) = 7.3321 a.u. unit-cell volume = 394.1775 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 45.00 number of Kohn-Sham states= 28 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)= 7.332137 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbesol_v1.uspp.F.UPF MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ta 13.00 180.94790 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Sn tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 0.0000000 0.5000000 0.5000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Sn tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Ta tau( 5) = ( 0.5000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 45553 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16135 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 2040, 28) NL pseudopotentials 2.55 Mb ( 2040, 82) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.35 Mb ( 45553) G-vector shells 0.35 Mb ( 45553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.49 Mb ( 2040, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 82, 28) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.092088 starting charge 43.99894, renormalised to 45.00000 negative rho (up, down): 9.418E-02 0.000E+00 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 24.4 secs per-process dynamical memory: 44.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 9.446E-02 0.000E+00 total cpu time spent up to now is 32.1 secs total energy = -400.98862214 Ry Harris-Foulkes estimate = -401.89558599 Ry estimated scf accuracy < 1.12114140 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.0 negative rho (up, down): 9.545E-02 0.000E+00 total cpu time spent up to now is 39.4 secs total energy = -401.08801965 Ry Harris-Foulkes estimate = -402.07815785 Ry estimated scf accuracy < 2.28671074 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 2.9 negative rho (up, down): 9.581E-02 0.000E+00 total cpu time spent up to now is 47.7 secs total energy = -401.54798129 Ry Harris-Foulkes estimate = -401.56115353 Ry estimated scf accuracy < 0.02982445 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-05, avg # of iterations = 2.0 negative rho (up, down): 9.610E-02 0.000E+00 total cpu time spent up to now is 53.8 secs total energy = -401.55138771 Ry Harris-Foulkes estimate = -401.55631261 Ry estimated scf accuracy < 0.01125724 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 2.0 negative rho (up, down): 9.638E-02 0.000E+00 total cpu time spent up to now is 61.0 secs total energy = -401.55363009 Ry Harris-Foulkes estimate = -401.55393054 Ry estimated scf accuracy < 0.00080814 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 1.7 negative rho (up, down): 9.641E-02 0.000E+00 total cpu time spent up to now is 68.3 secs total energy = -401.55376876 Ry Harris-Foulkes estimate = -401.55378924 Ry estimated scf accuracy < 0.00004842 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.9 negative rho (up, down): 9.644E-02 0.000E+00 total cpu time spent up to now is 74.2 secs total energy = -401.55377710 Ry Harris-Foulkes estimate = -401.55377744 Ry estimated scf accuracy < 0.00000099 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 3.0 negative rho (up, down): 9.644E-02 0.000E+00 total cpu time spent up to now is 81.8 secs total energy = -401.55377734 Ry Harris-Foulkes estimate = -401.55377765 Ry estimated scf accuracy < 0.00000083 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.0 negative rho (up, down): 9.643E-02 0.000E+00 total cpu time spent up to now is 88.4 secs total energy = -401.55377746 Ry Harris-Foulkes estimate = -401.55377746 Ry estimated scf accuracy < 1.0E-08 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.3 negative rho (up, down): 9.643E-02 0.000E+00 total cpu time spent up to now is 95.5 secs total energy = -401.55377746 Ry Harris-Foulkes estimate = -401.55377746 Ry estimated scf accuracy < 6.9E-09 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 2.0 negative rho (up, down): 9.643E-02 0.000E+00 total cpu time spent up to now is 102.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2007 PWs) bands (ev): -53.9592 -20.7370 -20.7370 -20.7370 -7.0708 -7.0708 -6.9791 -6.9791 -6.9791 -6.2155 -5.0262 -5.0262 8.3203 8.5168 8.5168 8.5168 10.4742 10.4742 10.4742 11.2021 11.2021 11.2021 14.8333 14.8333 14.8333 19.8718 19.8718 19.8718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 2000 PWs) bands (ev): -53.9590 -20.8144 -20.7337 -20.7337 -7.0431 -7.0320 -6.9870 -6.9870 -6.9781 -5.9357 -5.0515 -4.6162 6.6658 8.3172 8.5013 8.5013 9.9045 9.9045 10.2675 11.1207 11.1207 11.3523 14.8793 16.3815 16.3815 17.3308 19.4569 19.4569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0448 0.0448 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2040 PWs) bands (ev): -53.9589 -20.8902 -20.7306 -20.7306 -7.0145 -6.9952 -6.9950 -6.9950 -6.9773 -5.7569 -5.0776 -3.9821 6.1491 6.3378 8.3860 8.3860 9.5953 9.5953 10.0754 11.1396 11.1396 13.1951 14.9261 15.0879 17.5995 17.5995 19.4039 19.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2003 PWs) bands (ev): -53.9588 -20.8115 -20.8100 -20.7304 -7.0431 -7.0109 -7.0049 -6.9880 -6.9861 -5.5909 -4.7367 -4.5294 5.9127 7.9118 8.3359 8.6068 9.1978 9.4748 9.4847 10.8141 10.9074 12.0104 16.3182 16.5410 16.8479 17.7040 18.0965 18.6963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1706 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1998 PWs) bands (ev): -53.9586 -20.8857 -20.8069 -20.7269 -7.0729 -7.0026 -6.9960 -6.9872 -6.9755 -5.3911 -4.6439 -3.9538 5.3929 6.3677 8.1640 8.5909 8.5939 9.2142 9.5974 10.7347 11.0499 12.5921 16.2915 16.4877 17.4986 17.6360 18.4737 19.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2661 0.0019 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2000 PWs) bands (ev): -53.9584 -20.8816 -20.8816 -20.7234 -7.1384 -6.9971 -6.9971 -6.9944 -6.9523 -5.1915 -3.9243 -3.9243 4.8308 6.3615 6.4367 8.8217 8.8217 8.8921 8.8921 10.5800 11.7406 11.9405 17.1131 17.4312 17.4312 18.0127 18.0127 19.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 2022 PWs) bands (ev): -53.9587 -20.8084 -20.8067 -20.8067 -7.0276 -7.0181 -7.0181 -6.9876 -6.9876 -5.0983 -4.4943 -4.4943 5.7929 7.4481 7.4481 8.3389 8.3389 8.4253 10.7250 10.7250 11.0618 11.6545 15.6297 17.3218 17.3218 18.1239 18.5231 18.5231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2012 PWs) bands (ev): -53.9584 -20.8819 -20.8040 -20.8030 -7.0551 -7.0349 -7.0089 -6.9831 -6.9664 -4.8249 -4.4591 -3.8977 5.4935 6.3860 6.8796 7.4570 8.2503 8.4715 10.5572 10.8997 11.2360 11.5277 16.2914 16.7496 18.0972 18.6810 18.8527 19.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2664 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2016 PWs) bands (ev): -53.9583 -20.8780 -20.8780 -20.8001 -7.0898 -7.0278 -7.0278 -6.9723 -6.9512 -4.5506 -3.8401 -3.8401 5.2798 6.3696 6.4465 6.7973 6.7973 8.3454 10.3175 11.0140 11.0140 11.7345 17.4513 17.4513 18.0987 19.1193 19.1193 19.7387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2008 PWs) bands (ev): -53.9581 -20.8743 -20.8743 -20.8743 -7.0573 -7.0573 -7.0573 -6.9501 -6.9501 -3.7549 -3.7549 -3.7549 5.9981 5.9981 5.9981 6.3339 6.4562 6.4562 8.7740 11.7284 11.7284 11.7284 18.6003 18.6003 18.6003 19.9033 19.9033 19.9033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.2621 ev ! total energy = -401.55377746 Ry Harris-Foulkes estimate = -401.55377746 Ry estimated scf accuracy < 4.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -73.90649074 Ry hartree contribution = 69.68562279 Ry xc contribution = -111.15825448 Ry ewald contribution = -286.17279097 Ry smearing contrib. (-TS) = -0.00186407 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.643E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.643E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 296.18 0.00201337 0.00000000 0.00000000 296.18 0.00 0.00 0.00000000 0.00201337 0.00000000 0.00 296.18 0.00 0.00000000 0.00000000 0.00201337 0.00 0.00 296.18 kinetic stress (kbar) 26659.58 0.00 0.00 0.00 26659.58 0.00 0.00 0.00 26659.58 local stress (kbar) 11279.73 0.00 0.00 0.00 11279.73 0.00 0.00 0.00 11279.73 nonloc. stress (kbar) -2179.02 0.00 0.00 0.00 -2179.02 0.00 0.00 0.00 -2179.02 hartree stress (kbar) 8668.78 0.00 -0.00 0.00 8668.78 -0.00 -0.00 -0.00 8668.78 exc-cor stress (kbar) 13182.55 0.00 0.00 0.00 13182.55 0.00 0.00 0.00 13182.55 corecor stress (kbar) -21716.01 -0.00 0.00 -0.00 -21716.01 0.00 0.00 0.00 -21716.01 ewald stress (kbar) -35599.42 -0.00 -0.00 -0.00 -35599.42 -0.00 -0.00 -0.00 -35599.42 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 = -401.5537774629 Ry new trust radius = 0.1998662647 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 456.74560 a.u.^3 ( 67.68271 Ang^3 ) CELL_PARAMETERS (angstrom) 4.075296895 0.000000000 0.000000000 0.000000000 4.075296895 0.000000000 0.000000000 0.000000000 4.075296895 ATOMIC_POSITIONS (angstrom) O 0.000000000 2.037648448 2.037648448 O 2.037648448 2.037648448 0.000000000 O 2.037648448 0.000000000 2.037648448 Sn 0.000000000 0.000000000 0.000000000 Ta 2.037648448 2.037648448 2.037648448 Writing output data file aiida.save Check: negative starting charge= -0.092088 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.095397 negative rho (up, down): 1.124E-01 0.000E+00 extrapolated charge 51.02728, renormalised to 45.00000 total cpu time spent up to now is 182.1 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.2 negative rho (up, down): 9.589E-02 0.000E+00 total cpu time spent up to now is 192.3 secs total energy = -398.57183987 Ry Harris-Foulkes estimate = -391.58856340 Ry estimated scf accuracy < 2.00808921 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 3.3 negative rho (up, down): 9.747E-02 0.000E+00 total cpu time spent up to now is 199.1 secs total energy = -401.50351225 Ry Harris-Foulkes estimate = -403.67028598 Ry estimated scf accuracy < 5.75605804 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 2.0 negative rho (up, down): 9.809E-02 0.000E+00 total cpu time spent up to now is 204.5 secs total energy = -401.76282215 Ry Harris-Foulkes estimate = -401.97818734 Ry estimated scf accuracy < 0.96669972 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 1.3 negative rho (up, down): 9.842E-02 0.000E+00 total cpu time spent up to now is 209.5 secs total energy = -401.66757229 Ry Harris-Foulkes estimate = -401.79027567 Ry estimated scf accuracy < 0.58408114 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 1.1 negative rho (up, down): 9.855E-02 0.000E+00 total cpu time spent up to now is 215.1 secs total energy = -401.67847774 Ry Harris-Foulkes estimate = -401.68084394 Ry estimated scf accuracy < 0.25480100 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 1.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 219.9 secs total energy = -401.56910830 Ry Harris-Foulkes estimate = -401.67953276 Ry estimated scf accuracy < 0.26536999 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 2.3 negative rho (up, down): 9.967E-02 0.000E+00 total cpu time spent up to now is 224.9 secs total energy = -401.58969000 Ry Harris-Foulkes estimate = -401.59655565 Ry estimated scf accuracy < 0.01631344 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-05, avg # of iterations = 2.4 negative rho (up, down): 9.968E-02 0.000E+00 total cpu time spent up to now is 230.2 secs total energy = -401.59233654 Ry Harris-Foulkes estimate = -401.59220502 Ry estimated scf accuracy < 0.00168142 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 1.9 negative rho (up, down): 9.979E-02 0.000E+00 total cpu time spent up to now is 235.3 secs total energy = -401.59183209 Ry Harris-Foulkes estimate = -401.59253923 Ry estimated scf accuracy < 0.00233664 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 1.1 negative rho (up, down): 9.992E-02 0.000E+00 total cpu time spent up to now is 241.1 secs total energy = -401.59149576 Ry Harris-Foulkes estimate = -401.59195375 Ry estimated scf accuracy < 0.00093750 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 2.0 negative rho (up, down): 9.990E-02 0.000E+00 total cpu time spent up to now is 247.2 secs total energy = -401.59163402 Ry Harris-Foulkes estimate = -401.59167656 Ry estimated scf accuracy < 0.00016551 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-07, avg # of iterations = 1.6 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 252.0 secs total energy = -401.59164976 Ry Harris-Foulkes estimate = -401.59165039 Ry estimated scf accuracy < 0.00000582 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.9 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 256.9 secs total energy = -401.59164926 Ry Harris-Foulkes estimate = -401.59165038 Ry estimated scf accuracy < 0.00000367 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-09, avg # of iterations = 1.8 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 261.6 secs total energy = -401.59164979 Ry Harris-Foulkes estimate = -401.59164981 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-11, avg # of iterations = 2.9 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 268.3 secs total energy = -401.59164980 Ry Harris-Foulkes estimate = -401.59164982 Ry estimated scf accuracy < 0.00000009 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-11, avg # of iterations = 2.0 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 273.7 secs total energy = -401.59164981 Ry Harris-Foulkes estimate = -401.59164981 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-12, avg # of iterations = 2.1 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 279.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2007 PWs) bands (ev): -57.1635 -23.6752 -23.6752 -23.6752 -9.7271 -9.7271 -9.6914 -9.6914 -9.6914 -7.7860 -6.8390 -6.8390 5.6172 6.5381 6.5381 6.5381 8.4857 8.4857 8.4857 8.7683 8.7683 8.7683 12.2307 12.2307 12.2307 16.4299 16.4299 16.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2380 ( 2000 PWs) bands (ev): -57.1634 -23.7118 -23.6737 -23.6737 -9.7189 -9.7120 -9.6955 -9.6955 -9.6910 -7.5749 -6.8434 -6.5886 4.6228 6.0574 6.6191 6.6191 7.8654 7.8654 8.3136 8.7415 8.7415 8.8642 12.2703 13.4866 13.4866 14.2508 16.1098 16.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0579 0.0579 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4760 ( 2040 PWs) bands (ev): -57.1633 -23.7488 -23.6725 -23.6725 -9.7108 -9.6995 -9.6995 -9.6971 -9.6906 -7.4256 -6.8477 -6.2190 4.1853 4.5952 6.7121 6.7121 7.3717 7.3717 8.1524 8.7902 8.7902 10.2668 12.3102 12.3417 14.4869 14.4869 16.0137 16.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2380 0.2380 ( 2003 PWs) bands (ev): -57.1633 -23.7106 -23.7101 -23.6722 -9.7140 -9.7056 -9.7013 -9.6957 -9.6951 -7.3344 -6.6589 -6.5276 4.1073 5.9213 6.0588 6.7346 7.2669 7.5424 7.6354 8.3297 8.8312 9.3681 13.4421 13.6051 13.8386 14.5610 15.0039 15.5394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1472 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2380-0.4760 ( 1998 PWs) bands (ev): -57.1633 -23.7465 -23.7086 -23.6706 -9.7225 -9.7041 -9.6997 -9.6953 -9.6884 -7.1819 -6.5961 -6.1978 3.7247 4.6126 6.0361 6.7866 6.8775 7.2497 7.6685 8.2566 8.9273 9.7192 13.3890 13.5676 14.4673 14.5675 15.2610 15.6740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3464 0.0063 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4760-0.4760 ( 2000 PWs) bands (ev): -57.1632 -23.7449 -23.7449 -23.6689 -9.7444 -9.7000 -9.7000 -9.6997 -9.6774 -7.0456 -6.1760 -6.1760 3.3354 4.4858 4.7930 7.0580 7.0580 7.1005 7.1005 7.9876 9.0223 9.5015 14.3072 14.3817 14.3817 14.7559 14.7559 16.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2380 0.2380 0.2380 ( 2022 PWs) bands (ev): -57.1633 -23.7095 -23.7087 -23.7087 -9.7091 -9.7072 -9.7072 -9.6957 -9.6957 -7.0036 -6.5069 -6.5069 4.0295 5.7814 5.7814 6.0508 6.3560 6.3560 8.6454 8.6454 8.9312 8.9646 12.8910 14.2687 14.2687 14.9025 15.3348 15.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2380 0.2380-0.4760 ( 2012 PWs) bands (ev): -57.1632 -23.7450 -23.7075 -23.7069 -9.7202 -9.7149 -9.7049 -9.6939 -9.6844 -6.8008 -6.4860 -6.1649 3.8509 4.6212 5.4242 5.7711 6.1562 6.3161 8.3043 8.8013 8.9565 9.1039 13.4278 13.8577 14.8756 15.3187 15.6288 15.7290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1903 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2380-0.4760-0.4760 ( 2016 PWs) bands (ev): -57.1631 -23.7432 -23.7432 -23.7059 -9.7348 -9.7136 -9.7136 -9.6881 -9.6769 -6.5997 -6.1314 -6.1314 3.7936 4.4807 4.8006 5.3393 5.3393 6.1663 7.6726 8.9000 8.9000 9.5001 14.4028 14.4028 14.9980 15.6835 15.6835 16.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4760-0.4760-0.4760 ( 2008 PWs) bands (ev): -57.1631 -23.7416 -23.7416 -23.7416 -9.7269 -9.7269 -9.7269 -9.6764 -9.6764 -6.0863 -6.0863 -6.0863 4.3355 4.6695 4.6695 4.6695 4.8081 4.8081 6.1337 9.4987 9.4987 9.4987 15.3614 15.3614 15.3614 16.2949 16.2949 16.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3779 ev ! total energy = -401.59164981 Ry Harris-Foulkes estimate = -401.59164981 Ry estimated scf accuracy < 5.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -94.04729268 Ry hartree contribution = 75.44644168 Ry xc contribution = -110.53015370 Ry ewald contribution = -272.45878216 Ry smearing contrib. (-TS) = -0.00186295 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.989E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.989E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -71.23 -0.00048418 0.00000000 0.00000000 -71.23 0.00 0.00 0.00000000 -0.00048418 0.00000000 0.00 -71.23 0.00 0.00000000 0.00000000 -0.00048418 0.00 0.00 -71.23 kinetic stress (kbar) 22635.75 0.00 0.00 0.00 22635.75 0.00 0.00 0.00 22635.75 local stress (kbar) 7558.71 0.00 -0.00 0.00 7558.71 -0.00 -0.00 -0.00 7558.71 nonloc. stress (kbar) -1819.19 0.00 0.00 0.00 -1819.19 0.00 0.00 0.00 -1819.19 hartree stress (kbar) 8099.73 -0.00 0.00 -0.00 8099.73 0.00 0.00 0.00 8099.73 exc-cor stress (kbar) 11429.39 0.00 0.00 0.00 11429.39 0.00 0.00 0.00 11429.39 corecor stress (kbar) -18725.16 -0.00 0.00 0.00 -18725.16 -0.00 0.00 -0.00 -18725.16 ewald stress (kbar) -29250.47 0.00 -0.00 0.00 -29250.47 -0.00 -0.00 -0.00 -29250.47 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 = -401.5537774629 Ry enthalpy new = -401.5916498097 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0429487772 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 443.11521 a.u.^3 ( 65.66290 Ang^3 ) CELL_PARAMETERS (angstrom) 4.034347935 0.000000000 0.000000000 0.000000000 4.034347935 0.000000000 0.000000000 0.000000000 4.034347935 ATOMIC_POSITIONS (angstrom) O 0.000000000 2.017173967 2.017173967 O 2.017173967 2.017173967 0.000000000 O 2.017173967 0.000000000 2.017173967 Sn 0.000000000 0.000000000 0.000000000 Ta 2.017173967 2.017173967 2.017173967 Writing output data file aiida.save Check: negative starting charge= -0.095397 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094876 negative rho (up, down): 9.644E-02 0.000E+00 extrapolated charge 43.64658, renormalised to 45.00000 total cpu time spent up to now is 346.8 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.7 negative rho (up, down): 1.003E-01 0.000E+00 total cpu time spent up to now is 355.8 secs total energy = -401.40369064 Ry Harris-Foulkes estimate = -403.83158294 Ry estimated scf accuracy < 0.15816926 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 3.2 negative rho (up, down): 9.983E-02 0.000E+00 total cpu time spent up to now is 363.8 secs total energy = -401.55676830 Ry Harris-Foulkes estimate = -401.74491474 Ry estimated scf accuracy < 0.51390303 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 2.0 negative rho (up, down): 9.968E-02 0.000E+00 total cpu time spent up to now is 368.9 secs total energy = -401.60276377 Ry Harris-Foulkes estimate = -401.61398605 Ry estimated scf accuracy < 0.04857492 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 1.0 negative rho (up, down): 9.963E-02 0.000E+00 total cpu time spent up to now is 373.6 secs total energy = -401.60113687 Ry Harris-Foulkes estimate = -401.60395594 Ry estimated scf accuracy < 0.02559640 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-05, avg # of iterations = 1.0 negative rho (up, down): 9.945E-02 0.000E+00 total cpu time spent up to now is 378.5 secs total energy = -401.59328863 Ry Harris-Foulkes estimate = -401.60132320 Ry estimated scf accuracy < 0.01781696 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 1.9 negative rho (up, down): 9.944E-02 0.000E+00 total cpu time spent up to now is 384.2 secs total energy = -401.59565031 Ry Harris-Foulkes estimate = -401.59576064 Ry estimated scf accuracy < 0.00052245 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 2.8 negative rho (up, down): 9.940E-02 0.000E+00 total cpu time spent up to now is 389.7 secs total energy = -401.59566267 Ry Harris-Foulkes estimate = -401.59570717 Ry estimated scf accuracy < 0.00027874 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 1.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 395.1 secs total energy = -401.59564516 Ry Harris-Foulkes estimate = -401.59567015 Ry estimated scf accuracy < 0.00013249 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 1.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 399.8 secs total energy = -401.59565172 Ry Harris-Foulkes estimate = -401.59565056 Ry estimated scf accuracy < 0.00003140 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-08, avg # of iterations = 2.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 405.1 secs total energy = -401.59563978 Ry Harris-Foulkes estimate = -401.59565701 Ry estimated scf accuracy < 0.00008018 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-08, avg # of iterations = 1.5 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 410.7 secs total energy = -401.59564377 Ry Harris-Foulkes estimate = -401.59564539 Ry estimated scf accuracy < 0.00000641 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.5 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 416.1 secs total energy = -401.59564458 Ry Harris-Foulkes estimate = -401.59564458 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 421.6 secs total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 2.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 426.5 secs total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-13, avg # of iterations = 2.2 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 432.6 secs total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 6.1E-11 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-13, avg # of iterations = 2.4 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 438.2 secs total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 2.8E-11 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 443.0 secs total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 2.1E-12 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 447.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2007 PWs) bands (ev): -56.5379 -23.0962 -23.0962 -23.0962 -9.1952 -9.1952 -9.1525 -9.1525 -9.1525 -7.4821 -6.4896 -6.4896 6.1441 6.9209 6.9209 6.9209 8.8727 8.8727 8.8727 9.2279 9.2279 9.2279 12.7411 12.7411 12.7411 17.1012 17.1012 17.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2404 ( 2000 PWs) bands (ev): -56.5379 -23.1390 -23.0945 -23.0945 -9.1848 -9.1772 -9.1571 -9.1571 -9.1520 -7.2582 -6.4963 -6.2106 5.0298 6.4856 6.9871 6.9871 8.2609 8.2609 8.6935 9.1877 9.1877 9.3396 12.7822 14.0530 14.0530 14.8542 16.7638 16.7638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0545 0.0545 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4809 ( 2040 PWs) bands (ev): -56.5378 -23.1820 -23.0929 -23.0929 -9.1743 -9.1618 -9.1618 -9.1595 -9.1515 -7.1028 -6.5031 -5.7961 4.5743 4.9291 7.0383 7.0383 7.8029 7.8029 8.5260 9.2318 9.2318 10.8300 12.8236 12.8777 15.0956 15.0956 16.6746 16.6746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2404 0.2404 ( 2003 PWs) bands (ev): -56.5378 -23.1375 -23.1369 -23.0927 -9.1799 -9.1692 -9.1644 -9.1575 -9.1567 -7.0003 -6.2893 -6.1444 4.4686 6.3009 6.4913 7.1005 7.6401 7.9146 7.9948 8.7956 9.2346 9.8738 14.0052 14.1792 14.4260 15.1766 15.6088 16.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1492 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2404-0.4809 ( 1998 PWs) bands (ev): -56.5377 -23.1794 -23.1352 -23.0908 -9.1911 -9.1668 -9.1621 -9.1570 -9.1491 -6.8398 -6.2207 -5.7733 4.0587 4.9498 6.4389 7.1367 7.2113 7.6364 8.0408 8.7180 9.3411 10.2702 13.9549 14.1391 15.0638 15.1670 15.8859 16.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3367 0.0049 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4809-0.4809 ( 2000 PWs) bands (ev): -56.5376 -23.1774 -23.1774 -23.0888 -9.2186 -9.1625 -9.1625 -9.1617 -9.1363 -6.6940 -5.7499 -5.7499 3.6348 4.8427 5.1094 7.4003 7.4003 7.4481 7.4481 8.4768 9.5861 9.9360 14.8595 14.9757 14.9757 15.3904 15.3904 16.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2404 0.2404 0.2404 ( 2022 PWs) bands (ev): -56.5377 -23.1361 -23.1353 -23.1353 -9.1741 -9.1715 -9.1715 -9.1573 -9.1573 -6.6406 -6.1212 -6.1212 4.3816 6.1124 6.1124 6.4991 6.7243 6.7243 9.0485 9.0485 9.3724 9.4549 13.4269 14.8671 14.8671 15.5312 15.9570 15.9570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2404 0.2404-0.4809 ( 2012 PWs) bands (ev): -56.5376 -23.1776 -23.1339 -23.1332 -9.1876 -9.1806 -9.1684 -9.1551 -9.1444 -6.4250 -6.0979 -5.7365 4.1800 4.9613 5.7073 6.1093 6.5530 6.7089 8.7587 9.2084 9.4356 9.5183 13.9877 14.4230 15.5033 15.9751 16.2590 16.4008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2034 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2404-0.4809-0.4809 ( 2016 PWs) bands (ev): -56.5375 -23.1755 -23.1755 -23.1319 -9.2052 -9.1787 -9.1787 -9.1485 -9.1357 -6.2105 -5.6990 -5.6990 4.0924 4.8417 5.1174 5.6226 5.6226 6.5766 8.1852 9.3103 9.3103 9.9339 14.9987 14.9987 15.6047 16.3511 16.3511 16.8418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4809-0.4809-0.4809 ( 2008 PWs) bands (ev): -56.5374 -23.1735 -23.1735 -23.1735 -9.1946 -9.1946 -9.1946 -9.1351 -9.1351 -5.6474 -5.6474 -5.6474 4.7133 4.9281 4.9281 4.9281 5.1252 5.1252 6.6556 9.9318 9.9318 9.9318 15.9958 15.9958 15.9958 16.9941 16.9941 16.9941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.9417 ev ! total energy = -401.59564459 Ry Harris-Foulkes estimate = -401.59564459 Ry estimated scf accuracy < 1.1E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -89.96426147 Ry hartree contribution = 74.24493878 Ry xc contribution = -110.65020102 Ry ewald contribution = -275.22426102 Ry smearing contrib. (-TS) = -0.00185987 Ry convergence has been achieved in 18 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.939E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.939E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -13.39 -0.00009099 0.00000000 0.00000000 -13.39 0.00 0.00 0.00000000 -0.00009099 0.00000000 0.00 -13.39 0.00 0.00000000 0.00000000 -0.00009099 0.00 0.00 -13.39 kinetic stress (kbar) 23402.85 0.00 0.00 0.00 23402.85 0.00 0.00 0.00 23402.85 local stress (kbar) 8244.26 -0.00 -0.00 -0.00 8244.26 -0.00 -0.00 -0.00 8244.26 nonloc. stress (kbar) -1886.50 0.00 0.00 0.00 -1886.50 0.00 0.00 0.00 -1886.50 hartree stress (kbar) 8215.93 0.00 0.00 0.00 8215.93 0.00 0.00 0.00 8215.93 exc-cor stress (kbar) 11770.46 -0.00 -0.00 -0.00 11770.46 0.00 -0.00 0.00 11770.46 corecor stress (kbar) -19304.13 -0.00 0.00 -0.00 -19304.13 -0.00 0.00 -0.00 -19304.13 ewald stress (kbar) -30456.25 0.00 -0.00 0.00 -30456.25 -0.00 -0.00 -0.00 -30456.25 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 = 3 number of bfgs steps = 2 enthalpy old = -401.5916498097 Ry enthalpy new = -401.5956445899 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0096465373 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 440.07625 a.u.^3 ( 65.21257 Ang^3 ) CELL_PARAMETERS (angstrom) 4.025104008 0.000000000 0.000000000 0.000000000 4.025104008 0.000000000 0.000000000 0.000000000 4.025104008 ATOMIC_POSITIONS (angstrom) O 0.000000000 2.012552004 2.012552004 O 2.012552004 2.012552004 0.000000000 O 2.012552004 0.000000000 2.012552004 Sn 0.000000000 0.000000000 0.000000000 Ta 2.012552004 2.012552004 2.012552004 Writing output data file aiida.save Check: negative starting charge= -0.094876 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094745 negative rho (up, down): 9.860E-02 0.000E+00 extrapolated charge 44.69616, renormalised to 45.00000 total cpu time spent up to now is 516.7 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.2 negative rho (up, down): 9.946E-02 0.000E+00 total cpu time spent up to now is 524.6 secs total energy = -401.58260492 Ry Harris-Foulkes estimate = -402.09134577 Ry estimated scf accuracy < 0.01202487 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 2.8 negative rho (up, down): 9.934E-02 0.000E+00 total cpu time spent up to now is 531.2 secs total energy = -401.59448289 Ry Harris-Foulkes estimate = -401.60927792 Ry estimated scf accuracy < 0.03976557 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 2.0 negative rho (up, down): 9.933E-02 0.000E+00 total cpu time spent up to now is 537.1 secs total energy = -401.59617135 Ry Harris-Foulkes estimate = -401.59748441 Ry estimated scf accuracy < 0.00633342 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 1.0 negative rho (up, down): 9.932E-02 0.000E+00 total cpu time spent up to now is 542.3 secs total energy = -401.59605727 Ry Harris-Foulkes estimate = -401.59639244 Ry estimated scf accuracy < 0.00240791 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-06, avg # of iterations = 1.0 negative rho (up, down): 9.929E-02 0.000E+00 total cpu time spent up to now is 547.1 secs total energy = -401.59577060 Ry Harris-Foulkes estimate = -401.59609599 Ry estimated scf accuracy < 0.00129716 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-06, avg # of iterations = 1.4 negative rho (up, down): 9.928E-02 0.000E+00 total cpu time spent up to now is 551.9 secs total energy = -401.59581468 Ry Harris-Foulkes estimate = -401.59583770 Ry estimated scf accuracy < 0.00025582 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 1.0 negative rho (up, down): 9.927E-02 0.000E+00 total cpu time spent up to now is 556.6 secs total energy = -401.59576890 Ry Harris-Foulkes estimate = -401.59581746 Ry estimated scf accuracy < 0.00017874 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 1.1 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 562.3 secs total energy = -401.59576989 Ry Harris-Foulkes estimate = -401.59578048 Ry estimated scf accuracy < 0.00002451 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-08, avg # of iterations = 2.2 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 568.3 secs total energy = -401.59577465 Ry Harris-Foulkes estimate = -401.59577465 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 3.5 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 574.6 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577470 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 579.3 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577469 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-11, avg # of iterations = 1.6 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 584.0 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577468 Ry estimated scf accuracy < 6.5E-10 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-12, avg # of iterations = 2.8 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 589.8 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577468 Ry estimated scf accuracy < 6.0E-10 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 1.0 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 595.2 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577468 Ry estimated scf accuracy < 4.3E-10 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-13, avg # of iterations = 1.0 negative rho (up, down): 9.926E-02 0.000E+00 total cpu time spent up to now is 600.0 secs total energy = -401.59577468 Ry Harris-Foulkes estimate = -401.59577468 Ry estimated scf accuracy < 8.1E-11 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap Maximum CPU time exceeded max_seconds = 600.00 elapsed seconds = 600.12 Writing output data file aiida.save init_run : 15.94s CPU 23.91s WALL ( 1 calls) electrons : 240.79s CPU 359.56s WALL ( 4 calls) update_pot : 36.26s CPU 52.51s WALL ( 3 calls) forces : 30.95s CPU 45.27s WALL ( 3 calls) stress : 80.12s CPU 116.47s WALL ( 3 calls) Called by init_run: wfcinit : 1.20s CPU 1.88s WALL ( 1 calls) potinit : 3.39s CPU 5.13s WALL ( 1 calls) Called by electrons: c_bands : 136.53s CPU 208.06s WALL ( 62 calls) sum_band : 58.47s CPU 83.63s WALL ( 61 calls) v_of_rho : 5.73s CPU 8.57s WALL ( 65 calls) v_h : 0.23s CPU 0.37s WALL ( 65 calls) v_xc : 6.07s CPU 9.24s WALL ( 71 calls) newd : 41.98s CPU 60.75s WALL ( 65 calls) mix_rho : 0.69s CPU 1.10s WALL ( 61 calls) Called by c_bands: init_us_2 : 4.22s CPU 6.12s WALL ( 1293 calls) cegterg : 127.01s CPU 193.66s WALL ( 613 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.16s WALL ( 610 calls) addusdens : 38.76s CPU 55.18s WALL ( 61 calls) Called by *egterg: h_psi : 73.23s CPU 113.79s WALL ( 1882 calls) s_psi : 15.59s CPU 23.08s WALL ( 1882 calls) g_psi : 0.64s CPU 0.99s WALL ( 1259 calls) cdiaghg : 3.95s CPU 5.90s WALL ( 1842 calls) cegterg:over : 14.15s CPU 20.86s WALL ( 1259 calls) cegterg:upda : 7.65s CPU 11.45s WALL ( 1259 calls) cegterg:last : 5.96s CPU 8.79s WALL ( 633 calls) Called by h_psi: h_psi:vloc : 41.14s CPU 66.13s WALL ( 1882 calls) h_psi:vnl : 31.82s CPU 47.19s WALL ( 1882 calls) add_vuspsi : 15.40s CPU 22.89s WALL ( 1882 calls) General routines calbec : 23.91s CPU 35.02s WALL ( 2552 calls) fft : 2.96s CPU 4.57s WALL ( 1104 calls) ffts : 0.08s CPU 0.16s WALL ( 126 calls) fftw : 40.70s CPU 62.49s WALL ( 98500 calls) interpolate : 0.48s CPU 0.78s WALL ( 126 calls) davcio : 0.01s CPU 0.01s WALL ( 28 calls) PWSCF : 6m46.43s CPU 10m 0.68s WALL This run was terminated on: 16:12:34 4Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ; . 97 aiida/nodes/f9/f1/df8e-00c2-4f1e-9869-c75b5eb67a24/path/data-file.xml cb12d5b0b83e9fd0ea6a999ae73f7da8 0b6f34df7c27c62273776d1d6ab08abc0e9c7052 ? ? ;
F T F F None free 7.332137395596296E+000 7.332137395596296E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.606344231910539E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.606344231910539E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.606344231910539E+000 9.639502462741725E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.639502462741725E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.639502462741725E-001 1.200000000000000E+000 5 3 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sn 1.187100000000000E+002 sn_pbesol_v1.uspp.F.UPF Ta 1.809479000000000E+002 ta_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 3 1 4 5 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2 3 1 4 5 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 4 5 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 4 5 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 4 5 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3 1 2 4 5 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 2.250000000000000E+001 1.800000000000000E+002 2040 F 45553 16135 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 34 28 4.500000000000000E+001 5.171300443138971E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3.125000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.409875615685431E-001 1.875000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 -4.819751231370862E-001 9.375000000000000E-002 0.000000000000000E+000 2.409875615685431E-001 2.409875615685431E-001 3.750000000000000E-001 0.000000000000000E+000 2.409875615685431E-001 -4.819751231370862E-001 3.750000000000000E-001 0.000000000000000E+000 -4.819751231370862E-001 -4.819751231370862E-001 9.375000000000000E-002 2.409875615685431E-001 2.409875615685431E-001 2.409875615685431E-001 2.500000000000000E-001 2.409875615685431E-001 2.409875615685431E-001 -4.819751231370862E-001 3.750000000000000E-001 2.409875615685431E-001 -4.819751231370862E-001 -4.819751231370862E-001 1.875000000000000E-001 -4.819751231370862E-001 -4.819751231370862E-001 -4.819751231370862E-001 3.125000000000000E-002 2040 2007 2000 2040 2003 1998 2000 2022 2012 2016 2008 ; . 98 aiida/nodes/fd/ . . ? ? . . 99 aiida/nodes/fd/77/ . . ? ? . . 100 aiida/nodes/fd/77/0cfd-9fc2-411a-81fa-248780f525de/ . . ? ? . . 101 aiida/nodes/fd/77/0cfd-9fc2-411a-81fa-248780f525de/path/ . . ? ? . .