#------------------------------------------------------------------------------ #$Date: 2015-05-04 16:13:25 +0300 (Mon, 04 May 2015) $ #$Revision: 261 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000001.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_10000001 loop_ _publ_author_name 'Andrius Merkys' _publ_section_title ; Relaxation of COD entry 1507756 using Quantum ESPRESSO ; _journal_name_full 'Personal communication to COD' _journal_year 2015 _chemical_formula_sum 'Ba O2 Ti' _symmetry_Int_Tables_number 8 _symmetry_space_group_name_Hall 'C -2y' _symmetry_space_group_name_H-M Cm _audit_creation_method 'AiiDA version 0.4.1' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 3.9999 _cell_length_b 3.9999 _cell_length_c 4.017 _[local]_cod_data_source_file deposit.cif _[local]_cod_data_source_block 0 _cod_database_code 10000001 _dft_fermi_energy 10.4194635323 _tcod_total_energy -3701.24221345 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol Ba1 0.0 0.0 0.999093210171 Ba Ti1 0.5 0.5 0.464138957097 Ti O1 0.5 0.5 0.0440473149238 O O2 0.5 0.0 0.531593673946 O loop_ _audit_conform_dict_location _audit_conform_dict_name _audit_conform_dict_version http://www.crystallography.net/tcod/cif/dictionaries/cif_tcod.dic cif_tcod.dic 0.004 http://www.crystallography.net/tcod/cif/dictionaries/cif_dft.dic cif_dft.dic 0.004 loop_ _tcod_computation_step _tcod_computation_command _tcod_computation_uuid _tcod_computation_environment _tcod_computation_stdout _tcod_computation_stderr 0 'cd 0; ./_aiidasubmit.sh' 1161a1ac-1bf9-40a4-9a32-1e97e67cbffa ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 53492115-a0d9-49f8-99d3-a2f580d97674 ; ; ; ; ; ; 2 'cd 2; ./_aiidasubmit.sh' 30a8a17f-a71b-4a43-99df-7041ab619836 ; ; ; ; ;forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown ; 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/_aiidasubmit.sh 2d898d96ab9d0615f47c3d3c9d51fc4b cf4a27d4cd107e3c1ef0a49f71c5cff24b89b304 ? script ;#!/usr/bin/env runaiida __copyright__ = u"Copyright (c), 2015, ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE (Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (NCCR MARVEL)), Switzerland and ROBERT BOSCH LLC, USA. All rights reserved." __license__ = "MIT license, see LICENSE.txt file" __version__ = "0.4.1" __contributors__ = "Andrea Cepellotti, Andrius Merkys, Giovanni Pizzi, Nicolas Mounet" from aiida.orm.calculation.inline import optional_inline @optional_inline def _get_cif_inline(parameters=None): """ Wraps CIF file in :py:class:`aiida.orm.data.cif.CifData` instance. """ from aiida.common.utils import md5_file from aiida.orm.data.cif import CifData import tempfile cif = parameters.get_dict().pop('cif') source = parameters.get_dict().pop('source', {}) with tempfile.NamedTemporaryFile() as f: f.write(cif) f.flush() if 'source_md5' not in source.keys() or source['source_md5'] is None: source['source_md5'] = md5_file(f.name) return {'cif': CifData(file=f.name, source=source)} class DbImporter(object): """ Base class for database importers. """ def query(self, **kwargs): """ Method to query the database. :param id: database-specific entry identificator :param element: element name from periodic table of elements :param number_of_elements: number of different elements :param mineral_name: name of mineral :param chemical_name: chemical name of substance :param formula: chemical formula :param volume: volume of the unit cell in cubic angstroms :param spacegroup: symmetry space group symbol in Hermann-Mauguin notation :param spacegroup_hall: symmetry space group symbol in Hall notation :param a: length of lattice vector in angstroms :param b: length of lattice vector in angstroms :param c: length of lattice vector in angstroms :param alpha: angles between lattice vectors in degrees :param beta: angles between lattice vectors in degrees :param gamma: angles between lattice vectors in degrees :param z: number of the formula units in the unit cell :param measurement_temp: temperature in kelvins at which the unit-cell parameters were measured :param measurement_pressure: pressure in kPa at which the unit-cell parameters were measured :param diffraction_temp: mean temperature in kelvins at which the intensities were measured :param diffraction_pressure: mean pressure in kPa at which the intensities were measured :param authors: authors of the publication :param journal: name of the journal :param title: title of the publication :param year: year of the publication :param journal_volume: journal volume of the publication :param journal_issue: journal issue of the publication :param first_page: first page of the publication :param last_page: last page of the publication :param doi: digital object identifyer (DOI), refering to the publication :raises NotImplementedError: if search using given keyword is not implemented. """ raise NotImplementedError("not implemented in base class") def setup_db(self, **kwargs): """ Sets the database parameters. The method should reconnect to the database using updated parameters, if already connected. """ raise NotImplementedError("not implemented in base class") def get_supported_keywords(self): """ Returns the list of all supported query keywords. :return: list of strings """ raise NotImplementedError("not implemented in base class") class DbSearchResults(object): """ Base class for database results. All classes, inheriting this one and overriding ``at()``, are able to benefit from having functions ``__iter__``, ``__len__`` and ``__getitem__``. """ def __init__(self, results): self._results = results self._entries = {} class DbSearchResultsIterator(object): """ Iterator for search results """ def __init__(self, results, increment=1): self._results = results self._position = 0 self._increment = increment def next(self): pos = self._position if pos >= 0 and pos < len(self._results): self._position = self._position + self._increment return self._results[pos] else: raise StopIteration() def __iter__(self): """ Instances of :py:class:`aiida.tools.dbimporters.baseclasses.DbSearchResults` can be used as iterators. """ return self.DbSearchResultsIterator(self) def __len__(self): return len(self.results) def __getitem__(self, key): return self.at(key) def fetch_all(self): """ Returns all query results as an array of :py:class:`aiida.tools.dbimporters.baseclasses.DbEntry`. """ results = [] for entry in self: results.append(entry) return results def next(self): """ Returns the next result of the query (instance of :py:class:`aiida.tools.dbimporters.baseclasses.DbEntry`). :raise StopIteration: when the end of result array is reached. """ raise NotImplementedError("not implemented in base class") def at(self, position): """ Returns ``position``-th result as :py:class:`aiida.tools.dbimporters.baseclasses.DbEntry`. :param position: zero-based index of a result. :raise IndexError: if ``position`` is out of bounds. """ if position < 0 | position >= len(self._results): raise IndexError("index out of bounds") if position not in self._entries: source_dict = self._get_source_dict(self._results[position]) url = self._get_url(self._results[position]) self._entries[position] = self._return_class(url, **source_dict) return self._entries[position] def _get_source_dict(self, result_dict): """ Returns a dictionary, which is passed as kwargs to the created DbEntry instance, describing the source of the entry. :param result_dict: dictionary, describing an entry in the results. """ raise NotImplementedError("not implemented in base class") def _get_url(self, result_dict): """ Returns an URL of an entry CIF file. :param result_dict: dictionary, describing an entry in the results. """ raise NotImplementedError("not implemented in base class") class DbEntry(object): """ Represents an entry from the structure database (COD, ICSD, ...). """ def __init__(self, db_source=None, db_url=None, db_id=None, db_version=None, extras={}, url=None): """ Sets the basic parameters for the database entry: :param db_source: name of the source database :param db_url: URL of the source database :param db_id: structure identifyer in the database :param db_version: version of the database :param extras: a dictionary with some extra parameters (e.g. database ID number) :param url: URL of the structure (should be permanent) """ self.source = { 'db_source': db_source, 'db_url': db_url, 'db_id': db_id, 'db_version': db_version, 'extras': extras, 'url': url, 'source_md5': None, } self._cif = None def __repr__(self): return "{}({})".format(self.__class__.__name__, ",".join(["{}={}".format(k, '"{}"'.format(v) if issubclass(v.__class__, basestring) else v) for k, v in self.source.iteritems()])) @property def cif(self): """ Returns raw contents of a CIF file as string. """ if self._cif is None: import urllib2 self._cif = urllib2.urlopen(self.source['url']).read() return self._cif def get_raw_cif(self): """ Returns raw contents of a CIF file as string. :return: contents of a file as string """ return self.cif def get_ase_structure(self): """ Returns ASE representation of the CIF. .. note:: To be removed, as it is duplicated in :py:class:`aiida.orm.data.cif.CifData`. """ import ase.io.cif import StringIO return ase.io.cif.read_cif(StringIO.StringIO(self.cif)) def get_cif_node(self, store=False): """ Creates a CIF node, that can be used in AiiDA workflow. :return: :py:class:`aiida.orm.data.cif.CifData` object """ from aiida.orm.data.parameter import ParameterData import baseclasses # This same module pd = ParameterData(dict={'cif': self.cif, 'source': self.source}) ret_dict = _get_cif_inline(parameters=pd, store=store) return ret_dict['cif'] def get_aiida_structure(self): """ Returns AiiDA-compatible structure, representing the crystal structure from the CIF file. """ raise NotImplementedError("not implemented in base class") def get_parsed_cif(self): """ Returns data structure, representing the CIF file. Can be created using PyCIFRW or any other open-source parser. :return: list of lists """ raise NotImplementedError("not implemented in base class") for key,value in _get_cif_inline( parameters=Node.get_subclass_from_uuid('914654c2-94fa-4570-9881-6bccd1de54d9') ).iteritems(): value.store() END ; . 2 1/ . . ? ? . . 3 1/_aiidasubmit.sh 3b6471932c1573331725e45e739a3d63 2bdf2966049cff9cee988c2840310a7d7474b9bc ? script ;#!/usr/bin/env runaiida from aiida.orm.data.singlefile import SinglefileData from aiida.orm.calculation.inline import optional_inline __copyright__ = u"Copyright (c), 2015, ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE (Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (NCCR MARVEL)), Switzerland and ROBERT BOSCH LLC, USA. All rights reserved." __license__ = "MIT license, see LICENSE.txt file" __version__ = "0.4.1" __contributors__ = "Andrea Cepellotti, Andrius Merkys, Giovanni Pizzi, Nicolas Mounet" 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', ] } def has_pycifrw(): """ :return: True if the PyCifRW module can be imported, False otherwise. """ try: import CifFile except ImportError: return False return True def encode_textfield_base64(content, foldwidth=76): """ Encodes the contents for CIF textfield in Base64 using standard Python implementation (``base64.standard_b64encode()``). :param content: a string with contents :param foldwidth: maximum width of line (default is 76) :return: encoded string """ import base64 content = base64.standard_b64encode(content) content = "\n".join(list(content[i:i + foldwidth] for i in range(0, len(content), foldwidth))) return content def decode_textfield_base64(content): """ Decodes the contents for CIF textfield from Base64 using standard Python implementation (``base64.standard_b64decode()``) :param content: a string with contents :return: decoded string """ import base64 return base64.standard_b64decode(content) def encode_textfield_quoted_printable(content): """ Encodes the contents for CIF textfield in quoted-printable encoding. In addition to non-ASCII characters, that are encoded by Python function ``quopri.encodestring()``, following characters are encoded: * '``;``', if encountered on the beginning of the line; * '``\\t``' * '``.``' and '``?``', if comprise the entire textfield. :param content: a string with contents :return: encoded string """ import re import quopri content = quopri.encodestring(content) def match2qp(m): prefix = '' postfix = '' if 'prefix' in m.groupdict().keys(): prefix = m.group('prefix') if 'postfix' in m.groupdict().keys(): postfix = m.group('postfix') h = hex(ord(m.group('chr')))[2:].upper() if len(h) == 1: h = "0{}".format(h) return "{}={}{}".format(prefix, h, postfix) content = re.sub('^(?P;)', match2qp, content) content = re.sub('(?P\t)', match2qp, content) content = re.sub('(?P\n)(?P;)', match2qp, content) content = re.sub('^(?P[\.\?])$', match2qp, content) return content def decode_textfield_quoted_printable(content): """ Decodes the contents for CIF textfield from quoted-printable encoding. :param content: a string with contents :return: decoded string """ import quopri return quopri.decodestring(content) def encode_textfield_ncr(content): """ Encodes the contents for CIF textfield in Numeric Character Reference. Encoded characters: * ``\\x09``, ``\\x0A``, ``\\x0D``, ``\\x20``--``\\x7E``; * '``;``', if encountered on the beginning of the line; * '``\\t``' * '``.``' and '``?``', if comprise the entire textfield. :param content: a string with contents :return: encoded string """ import re def match2ncr(m): prefix = '' postfix = '' if 'prefix' in m.groupdict().keys(): prefix = m.group('prefix') if 'postfix' in m.groupdict().keys(): postfix = m.group('postfix') return prefix + '&#' + str(ord(m.group('chr'))) + ';' + postfix content = re.sub('(?P[&\t])', match2ncr, content) content = re.sub('(?P[^\x09\x0A\x0D\x20-\x7E])', match2ncr, content) content = re.sub('^(?P;)', match2ncr, content) content = re.sub('(?P\n)(?P;)', match2ncr, content) content = re.sub('^(?P[\.\?])$', match2ncr, content) return content def decode_textfield_ncr(content): """ Decodes the contents for CIF textfield from Numeric Character Reference. :param content: a string with contents :return: decoded string """ import re def match2str(m): return chr(int(m.group(1))) return re.sub('&#(\d+);', match2str, content) def encode_textfield_gzip_base64(content, **kwargs): """ Gzips the given string and encodes it in Base64. :param content: a string with contents :return: encoded string """ from aiida.common.utils import gzip_string return encode_textfield_base64(gzip_string(content), **kwargs) def decode_textfield_gzip_base64(content): """ Decodes the contents for CIF textfield from Base64 and decompresses them with gzip. :param content: a string with contents :return: decoded string """ from aiida.common.utils import gunzip_string return gunzip_string(decode_textfield_base64(content)) def decode_textfield(content,method): """ Decodes the contents of encoded CIF textfield. :param content: the content to be decoded :param method: method, which was used for encoding the contents (None, 'base64', 'ncr', 'quoted-printable', 'gzip+base64') :return: decoded content :raises ValueError: if the encoding method is unknown """ if method == 'base64': content = decode_textfield_base64(content) elif method == 'quoted-printable': content = decode_textfield_quoted_printable(content) elif method == 'ncr': content = decode_textfield_ncr(content) elif method == 'gzip+base64': content = decode_textfield_gzip_base64(content) elif method is not None: raise ValueError("Unknown content encoding: '{}'".format(method)) return content @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() parser = CifParser(cif.get_file_abs_path()) struct = parser.get_structures(**kwargs)[0] return {'structure': StructureData(pymatgen_structure=struct)} 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()): """ 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. :return: CifFile """ import CifFile cif = CifFile.CifFile() nr = 0 for values in datablocks: name = str(nr) nr = nr + 1 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)) 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]['_chemical_formula_sum'] = \ StructureData(ase=refined_atoms).get_formula(mode='hill',separator=' ') 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} 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. """ @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. :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)) ret_dict = conv_f(cif=self, parameters=param, store=store) return ret_dict['structure'] except AttributeError: raise ValueError("No such converter '{}' available".format(converter)) @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_file_abs_path(), **kwargs) def set_ase(self, aseatoms): cif = cif_from_ase(aseatoms) self.values = pycifrw_from_cif(cif, loops=ase_loops) @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 CifFile 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. """ self._db_source_attrs = ['db_source', 'db_url', 'db_id', 'db_version', 'extras', 'url', 'source_md5'] 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 self.get_attr('source_md5', '') and self.get_attr('source_md5') != md5sum: for key in self._db_source_attrs: try: self._del_attr(key) except AttributeError: pass self._set_attr('md5', md5sum) self._values = None self._ase = None self._set_attr('formulae', self.get_formulae()) @property def source(self): """ A dictionary representing the source of a CIF. """ source_dict = {} for k in self._db_source_attrs: source_dict[k] = self.get_attr(k, "") return source_dict @source.setter def source(self, source): """ Set the file source descriptions. :raises ValueError: if unknown data source attribute is found in supplied dictionary. """ unknown_keys = [] for k in source.keys(): if k in self._db_source_attrs: self._set_attr(k, source[k]) else: unknown_keys.append(k) if unknown_keys: raise ValueError("Unknown data source attribute(s) " + ", ".join(unknown_keys) + ": only " + ", ".join(self._db_source_attrs) + " are supported") def set_source(self, source): """ Set the file source descriptions. """ self.source = source 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 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 self._values: # if values have been changed self.values = self._values with open(self.get_file_abs_path()) 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 _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=Node.get_subclass_from_uuid('ed80de73-e4b3-42fb-b5db-ef1ae6ed69d2') ,parameters=Node.get_subclass_from_uuid('dee4131f-24d7-4ce1-9d65-f56b29142d51') ).iteritems(): value.store() END ; . 4 2/ . . ? ? . . 5 2/out/ . . ? input . . 6 2/_aiidasubmit.sh 1f6b491e39a6e729924d440429adc6b7 96be5327c208ae113f40b4ddca9492307e4c74fe ? script ;#!/bin/bash module load intelmpi/4.1.3 module load intel/14.0.1 intelmpi/4.1.3 fftw/3.3.4/intel-14.0.1 'mpirun' '-np' '16' '/home/merkys/src/espresso-5.1/bin/pw.x' '-in' 'aiida.in' > 'aiida.out' ; . 7 2/aiida.in 674881dce3f81b7888d12c1460663558 882ef50f1e43b9b536e0f279c30499e5f42fb550 ? input ;&CONTROL calculation = 'md' dt = 40 nstep = 10 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' tprnfor = .true. tstress = .true. verbosity = 'high' wf_collect = .true. / &SYSTEM ecutrho = 3.2000000000d+02 ecutwfc = 4.0000000000d+01 ibrav = 0 nat = 5 nosym = .true. ntyp = 3 / &ELECTRONS conv_thr = 1.0000000000d-09 / &IONS ion_temperature = 'not_controlled' pot_extrapolation = 'first_order' wfc_extrapolation = 'first_order' / ATOMIC_SPECIES Ba 137.33 Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF O 15.9994 O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF Ti 47.88 Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF ATOMIC_POSITIONS angstrom Ba 0.0000000000 0.0000000000 0.0000000000 Ti 1.9999500000 1.9999500000 1.9361940000 O 1.9999500000 1.9999500000 0.0642720000 O 1.9999500000 0.0000000000 2.0687550000 O 0.0000000000 1.9999500000 2.0687550000 K_POINTS automatic 2 2 2 0 0 0 CELL_PARAMETERS angstrom 3.9999000000 0.0000000000 0.0000000000 0.0000000000 3.9999000000 0.0000000000 0.0000000000 0.0000000000 4.0170000000 ; . 8 2/pseudo/ . . ? input . . 9 2/.aiida/ . . ? input . . 10 2/.aiida/job_tmpl.json 011e9a3ebcc3b7619ac1b49a28727b29 95a9d72ccc159e8c44d2178b69e1dc222fe0bfc4 ? input '{"import_sys_environment": true, "join_files": null, "prepend_text": "module load intelmpi/4.1.3\n\nmodule load intel/14.0.1 intelmpi/4.1.3 fftw/3.3.4/intel-14.0.1", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["mpirun", "-np", "16", "/home/merkys/src/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 16}, "rerunnable": false, "job_name": "aiida-27613", "stdin_name": null}' . 11 2/.aiida/calcinfo.json a90c857d9e3489ed72170c359d5ae5e7 0667bb158d3eece1ad0eba44b1a59e41fccf6dae ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", ["./out/aiida.save/K*[0-9]/eigenval*.xml", ".", 2], "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/merkys/.aiida/repository/repository/node/fe/ed/33c1-02f3-42d3-ae4c-33a3f649067e/path/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF", "./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF"], ["/home/merkys/.aiida/repository/repository/node/67/55/cd4a-b80b-4945-9ee4-1ca8363dea92/path/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF", "./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF"], ["/home/merkys/.aiida/repository/repository/node/c1/ee/e978-914b-4725-bcba-18d13244506f/path/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF", "./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-in", "aiida.in"], "uuid": "30a8a17f-a71b-4a43-99df-7041ab619836"}' . 12 2/K00007/ . . ? output . . 13 2/K00007/eigenval.xml cdd183cfaed5abff6ce0396dff839296 bf226059ee5ba96baa6b2d83f52cece8602fbc56 ? output ; -1.681672697638500E+000 -8.213231878399327E-001 -8.142187021506607E-001 -8.142186845524784E-001 -5.295475051463676E-001 -2.395387301620944E-001 -2.089692001695352E-001 -2.089689253793031E-001 5.668620610192477E-003 5.668655192951445E-003 2.299951057989393E-002 2.209880233221190E-001 2.330010755318416E-001 2.485253796484613E-001 2.728677425263406E-001 2.728679057445145E-001 3.123720531518969E-001 3.291069735601267E-001 3.291070382262627E-001 3.798807721567460E-001 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 14 2/K00002/ . . ? output . . 15 2/K00002/eigenval.xml 2f4abd19531a041dba6b31837bd96daf 21eefab6eb1fcfc8f93ea064ebbb062cf4365206 ? output ; -1.681712523302434E+000 -8.234637363290225E-001 -8.123027111277208E-001 -8.123026942291340E-001 -5.326034049916712E-001 -2.437997021187937E-001 -2.175473516176002E-001 -2.070292338872144E-001 1.298570003129691E-002 1.298570819552964E-002 2.673567928462903E-002 2.184104221503996E-001 2.728789734363517E-001 2.728789878878258E-001 2.866034069017188E-001 2.866034284901621E-001 3.034708058933071E-001 3.109501183139783E-001 3.570636992377964E-001 3.570637309347723E-001 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 16 2/K00005/ . . ? output . . 17 2/K00005/eigenval.xml abd19cc4a341b6bffef9950af5c6ed2e bafd363ccb10dfd48c2e419332487a0ffb8a0c61 ? output ; -1.681711006613573E+000 -8.214053077021601E-001 -8.143558988797495E-001 -8.123063639863866E-001 -5.324050719278521E-001 -2.542692989918331E-001 -2.151039378280503E-001 -1.996040555185326E-001 1.401142974101955E-002 1.584503896406163E-002 2.244774065238889E-002 2.377302313259702E-001 2.643393522850697E-001 2.720975042903578E-001 2.813385478307011E-001 3.092927285111006E-001 3.159385682666153E-001 3.204161185063104E-001 3.246349343672236E-001 3.320852658815462E-001 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 18 2/K00001/ . . ? output . . 19 2/K00001/eigenval.xml a56bb23a64b2741d0bc6bb0b5f0d5875 e38019f9686ac6fb0cc4958f11d2ad763c031536 ? output ; -1.681750455828523E+000 -8.214948748966836E-001 -8.123838532528672E-001 -8.123838363591711E-001 -5.368882516540310E-001 -2.438714897467985E-001 -2.186930583327621E-001 -2.084217191686162E-001 7.346157359756947E-003 7.346169177506905E-003 9.887634813200732E-003 2.921419608737317E-001 2.921508779985568E-001 2.921509847302804E-001 3.056968849622674E-001 3.056968948803274E-001 3.348867762620874E-001 3.500931488102100E-001 3.645817695126614E-001 3.645818949262677E-001 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 20 2/K00006/ . . ? output . . 21 2/K00006/eigenval.xml bc5a93aee720c3abb2b9ff126a9b450c 166a8d19546d829acfae0c68b17e06016f301b7d ? output ; -1.681673468143786E+000 -8.233134294206299E-001 -8.142152009629555E-001 -8.122298744175298E-001 -5.297509031530239E-001 -2.260148208783545E-001 -2.207648632947290E-001 -2.087242210524081E-001 3.642711122620990E-003 9.341183245028563E-003 2.138298076176050E-002 2.178291546037479E-001 2.190704115618171E-001 2.419598257520147E-001 2.520931789789087E-001 2.833330221206534E-001 3.167558583339867E-001 3.464379306908590E-001 3.495662507934434E-001 3.649078128885636E-001 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 22 2/K00004/ . . ? output . . 23 2/K00004/eigenval.xml 002bb3df63eb78119316b4b686b2319f 261774f5a327f94b2b49103755d87cfa4cbbab57 ? output ; -1.681673468165523E+000 -8.233134294613382E-001 -8.142151932693629E-001 -8.122298800422221E-001 -5.297509029849901E-001 -2.260148373399123E-001 -2.207651409133339E-001 -2.087239452595209E-001 3.642690907867564E-003 9.341199448050001E-003 2.138298957359402E-002 2.178292373601182E-001 2.190704453894296E-001 2.419600250166279E-001 2.520931756507064E-001 2.833332181602898E-001 3.167555974112807E-001 3.464376717889804E-001 3.495660024554933E-001 3.649079813005531E-001 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 24 2/aiida.out a9f7670e17bec65ea10e623513ea0e0a b7dbb687916cb940b9b8f6528de2a9325da73c0b ? output ; Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors Reading input from aiida.in Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors Reading input from aiida.in Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 This program is part of the open-source Quantum ESPRESSO suite 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 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors Reading input from aiida.in 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 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 Sum 1457 725 221 41963 14803 2533 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) ( 0 1 0 ) ( 0 0 1 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_1 (1) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) nstep = 10 celldm(1)= 7.558716 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Subspace diagonalization in iterative solution of the eigenvalue problem: Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 a serial algorithm will be used celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) point group C_1 (1) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) Check: negative/imaginary core charge= -0.000038 0.000000 Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation total cpu time spent up to now is 3.5 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation total cpu time spent up to now is 3.7 secs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb per-process dynamical memory: 55.6 Mb total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb total cpu time spent up to now is 3.6 secs Self-consistent Calculation per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 iteration # 1 ecut= 40.00 Ry beta=0.70 iteration # 1 ecut= 40.00 Ry beta=0.70 iteration # 1 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb total cpu time spent up to now is 3.8 secs per-process dynamical memory: 55.6 Mb Davidson diagonalization with overlap Davidson diagonalization with overlap Davidson diagonalization with overlap Self-consistent Calculation Davidson diagonalization with overlap iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation Davidson diagonalization with overlap total cpu time spent up to now is 3.6 secs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation per-process dynamical memory: 55.6 Mb iteration # 1 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 3.6 secs Davidson diagonalization with overlap per-process dynamical memory: 55.6 Mb total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation Self-consistent Calculation total cpu time spent up to now is 3.6 secs iteration # 1 ecut= 40.00 Ry beta=0.70 per-process dynamical memory: 55.6 Mb iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation Davidson diagonalization with overlap Davidson diagonalization with overlap iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation Davidson diagonalization with overlap iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 3.6 secs Davidson diagonalization with overlap per-process dynamical memory: 55.6 Mb total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb Davidson diagonalization with overlap Self-consistent Calculation Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 4.9 secs total cpu time spent up to now is 5.1 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry total energy = -270.93775500 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry total cpu time spent up to now is 4.8 secs iteration # 2 ecut= 40.00 Ry beta=0.70 total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 4.9 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 4.9 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 4.8 secs total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry total energy = -270.93775500 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry Davidson diagonalization with overlap iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.7 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Davidson diagonalization with overlap Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry total cpu time spent up to now is 6.6 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.4 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.3 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.3 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.6 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 9.3 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Davidson diagonalization with overlap Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry total energy = -271.93844208 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.5 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.5 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.8 secs total energy = -272.03675691 Ry total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.5 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.7 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.7 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.7 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 12.0 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.7 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry total cpu time spent up to now is 11.7 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.9 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 13.3 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.2 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.3 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.6 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.5 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.5 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.5 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.5 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.7 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 15.9 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.7 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.7 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.7 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.7 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.8 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.8 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.8 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 16.9 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 16.9 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.2 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.1 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.1 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.1 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.2 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.1 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.1 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.4 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.3 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.3 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.3 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.3 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.4 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.6 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.8 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.6 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.6 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.6 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.6 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.7 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.7 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.7 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.6 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.8 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 21.0 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.8 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.8 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.8 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.9 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.9 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.9 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.9 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.1 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.3 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.1 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.1 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.1 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.1 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.2 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.2 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.3 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.3 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.2 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.4 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.6 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.4 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.4 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.4 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.5 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.5 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.6 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.5 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.4 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.4 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.8 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.6 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.6 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.6 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.7 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.7 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.7 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 total cpu time spent up to now is 25.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 total cpu time spent up to now is 27.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 total cpu time spent up to now is 28.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.5 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.5 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 total cpu time spent up to now is 29.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.5 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.5 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.5 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 total cpu time spent up to now is 30.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 30.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 30.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 total cpu time spent up to now is 31.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 total cpu time spent up to now is 33.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations Forces acting on atoms (Ry/au): total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations atom 1 type 1 force = -0.00000003 -0.00000005 -0.00800292 atom 2 type 3 force = -0.00000004 0.00000015 -0.07876939 atom 3 type 2 force = 0.00000003 -0.00000005 0.04891572 atom 4 type 2 force = 0.00000003 -0.00000000 0.01892818 atom 5 type 2 force = 0.00000001 -0.00000005 0.01892842 The non-local contrib. to forces atom 1 type 1 force = 0.00000004 -0.00000002 0.01420271 atom 2 type 3 force = -0.00000018 0.00000026 -0.00650158 atom 3 type 2 force = 0.00000004 0.00000001 0.25832054 atom 4 type 2 force = -0.00000003 -0.00000014 -0.11567898 atom 5 type 2 force = -0.00000001 0.00000003 -0.11567822 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.06748185 atom 2 type 3 force = -0.00000000 -0.00000000 1.45502687 atom 3 type 2 force = -0.00000000 -0.00000000 -2.80778233 atom 4 type 2 force = -0.00000000 0.00000000 0.64263680 atom 5 type 2 force = 0.00000000 -0.00000000 0.64263680 The local contribution to forces atom 1 type 1 force = 0.00000004 -0.00000015 -0.09026376 atom 2 type 3 force = -0.00000043 0.00000055 -1.52746594 atom 3 type 2 force = -0.00000037 0.00000020 2.60126025 atom 4 type 2 force = -0.00000015 -0.00000023 -0.50998372 atom 5 type 2 force = 0.00000051 0.00000001 -0.50998486 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00039957 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000017 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00306555 atom 4 type 2 force = 0.00000000 0.00000001 0.00178143 atom 5 type 2 force = 0.00000000 -0.00000000 0.00178139 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000012 0.00000014 0.00000120 atom 2 type 3 force = 0.00000057 -0.00000065 -0.00000407 atom 3 type 2 force = 0.00000034 -0.00000025 0.00000731 atom 4 type 2 force = 0.00000020 0.00000038 -0.00000285 atom 5 type 2 force = -0.00000050 -0.00000007 -0.00000220 Total force = 0.096840 Total SCF correction = 0.000009 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -30.31 -0.00026482 -0.00000000 -0.00000000 -38.96 -0.00 -0.00 -0.00000000 -0.00026482 -0.00000000 -0.00 -38.96 -0.00 -0.00000000 -0.00000000 -0.00008850 -0.00 -0.00 -13.02 kinetic stress (kbar) 24035.37 0.00 0.00 0.00 24035.37 0.00 0.00 0.00 24130.81 local stress (kbar) -2261.59 -0.00 -0.00 -0.00 -2261.59 -0.00 -0.00 -0.00 -2597.88 nonloc. stress (kbar) 4.08 -0.00 -0.00 -0.00 4.07 -0.00 -0.00 -0.00 -24.57 hartree stress (kbar) 6761.24 0.00 0.00 0.00 6761.24 0.00 0.00 0.00 6823.22 exc-cor stress (kbar) -1990.08 0.00 0.00 0.00 -1990.08 0.00 0.00 0.00 -1989.30 corecor stress (kbar) -3109.53 0.00 -0.00 0.00 -3109.53 0.00 -0.00 0.00 -3110.21 ewald stress (kbar) -23478.44 -0.00 -0.00 -0.00 -23478.44 -0.00 -0.00 -0.00 -23245.10 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 Molecular Dynamics Calculation mass Ba = 137.33 mass O = 16.00 mass Ti = 47.88 Time step = 40.00 a.u., 1.9351 femto-seconds Entering Dynamics: iteration = 1 time = 0.0019 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000000 -0.000000000 -0.000027067 Ti 1.999950000 1.999950001 1.935429875 O 1.999950001 1.999949999 0.065692057 O 1.999950001 -0.000000000 2.069304498 O 0.000000000 1.999949999 2.069304505 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -272.02682641 Ry Ions kinetic stress = 0.00 (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 37.6 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.4 total cpu time spent up to now is 39.5 secs total energy = -272.02710729 Ry Harris-Foulkes estimate = -272.02711112 Ry estimated scf accuracy < 0.00000516 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 4.8 total cpu time spent up to now is 40.7 secs total energy = -272.02710568 Ry Harris-Foulkes estimate = -272.02711405 Ry estimated scf accuracy < 0.00002429 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 4.8 total cpu time spent up to now is 41.9 secs total energy = -272.02710975 Ry Harris-Foulkes estimate = -272.02710986 Ry estimated scf accuracy < 0.00000032 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 43.0 secs total energy = -272.02710981 Ry Harris-Foulkes estimate = -272.02710982 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-11, avg # of iterations = 4.0 total cpu time spent up to now is 44.2 secs total energy = -272.02710981 Ry Harris-Foulkes estimate = -272.02710982 Ry estimated scf accuracy < 9.7E-09 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 4.1 total cpu time spent up to now is 45.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2501 -22.6004 -22.5885 -22.5885 -14.5491 -6.5532 -5.8940 -5.8048 0.2765 0.2765 0.2844 7.9349 7.9349 7.9383 8.9875 8.9875 9.1392 9.9723 9.9934 9.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2491 -22.6508 -22.5865 -22.5865 -14.4313 -6.7476 -5.7685 -5.6492 0.4414 0.4414 0.7330 6.1503 7.4442 7.4442 8.2467 8.2467 8.3000 8.3283 9.6217 9.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2491 -22.6404 -22.5983 -22.5865 -14.4271 -6.8084 -5.8338 -5.5166 0.4535 0.4571 0.7005 6.2507 7.4098 7.4819 8.0168 8.3337 8.4199 8.5461 9.2685 9.4354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2481 -22.6472 -22.6370 -22.5846 -14.3525 -6.1450 -5.8899 -5.7632 0.2324 0.2745 0.6616 5.9115 6.0999 6.3947 7.3412 7.5555 8.5647 9.3992 9.4261 10.1232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2491 -22.6404 -22.5983 -22.5865 -14.4271 -6.8084 -5.8338 -5.5166 0.4535 0.4571 0.7005 6.2507 7.4098 7.4819 8.0168 8.3337 8.4199 8.5461 9.2685 9.4354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2481 -22.6472 -22.6370 -22.5846 -14.3525 -6.1450 -5.8899 -5.7632 0.2324 0.2745 0.6616 5.9115 6.0999 6.3947 7.3412 7.5555 8.5647 9.3992 9.4261 10.1232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2480 -22.6370 -22.6370 -22.5963 -14.3488 -6.2649 -5.7633 -5.7633 0.2324 0.2324 0.6679 5.9132 6.1697 6.4234 7.5149 7.5149 8.5259 9.2679 9.2679 10.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2471 -22.6447 -22.6346 -22.6346 -14.2836 -5.7137 -5.5804 -5.5804 -0.4638 -0.4638 -0.4282 5.7341 6.3951 6.4394 7.7855 7.7855 7.8450 10.2004 10.2004 10.3265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3265 ! total energy = -272.02710981 Ry Harris-Foulkes estimate = -272.02710981 Ry estimated scf accuracy < 6.5E-10 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000002 -0.00804478 atom 2 type 3 force = -0.00000003 0.00000001 -0.07844279 atom 3 type 2 force = 0.00000003 -0.00000004 0.04845592 atom 4 type 2 force = 0.00000000 0.00000001 0.01901600 atom 5 type 2 force = -0.00000000 0.00000001 0.01901566 The non-local contrib. to forces atom 1 type 1 force = 0.00000001 -0.00000002 0.01433591 atom 2 type 3 force = -0.00000002 0.00000004 -0.00654502 atom 3 type 2 force = 0.00000004 -0.00000008 0.26101387 atom 4 type 2 force = 0.00000000 -0.00000002 -0.11628224 atom 5 type 2 force = 0.00000001 0.00000001 -0.11628250 The ionic contribution to forces atom 1 type 1 force = 0.00000001 -0.00000000 0.06597240 atom 2 type 3 force = -0.00000000 -0.00000000 1.48858737 atom 3 type 2 force = 0.00000000 -0.00000001 -2.85686781 atom 4 type 2 force = 0.00000000 0.00000003 0.65115402 atom 5 type 2 force = -0.00000001 -0.00000001 0.65115403 The local contribution to forces atom 1 type 1 force = 0.00000001 -0.00000005 -0.08894001 atom 2 type 3 force = -0.00000006 0.00000011 -1.56063347 atom 3 type 2 force = -0.00000005 0.00000015 2.64719918 atom 4 type 2 force = -0.00000003 -0.00000011 -0.51780046 atom 5 type 2 force = 0.00000002 0.00000009 -0.51780071 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00040302 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000017 atom 3 type 2 force = -0.00000000 0.00000000 -0.00308266 atom 4 type 2 force = -0.00000000 -0.00000000 0.00177599 atom 5 type 2 force = 0.00000000 -0.00000000 0.00177600 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000002 0.00000008 0.00000518 atom 2 type 3 force = 0.00000005 -0.00000016 -0.00003023 atom 3 type 2 force = 0.00000004 -0.00000012 0.00001462 atom 4 type 2 force = 0.00000002 0.00000010 -0.00001004 atom 5 type 2 force = -0.00000002 -0.00000009 -0.00000988 Total force = 0.096380 Total SCF correction = 0.000037 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -30.08 -0.00026547 -0.00000000 -0.00000000 -39.05 -0.00 -0.00 -0.00000000 -0.00026548 -0.00000000 -0.00 -39.05 -0.00 -0.00000000 -0.00000000 -0.00008245 -0.00 -0.00 -12.13 kinetic stress (kbar) 24035.23 0.00 -0.00 0.00 24035.23 0.00 -0.00 0.00 24132.84 local stress (kbar) -2259.04 0.00 0.00 0.00 -2259.05 -0.00 0.00 -0.00 -2608.76 nonloc. stress (kbar) 3.92 -0.00 -0.00 -0.00 3.92 -0.00 -0.00 -0.00 -25.64 hartree stress (kbar) 6761.47 -0.00 -0.00 -0.00 6761.47 0.00 -0.00 0.00 6826.25 exc-cor stress (kbar) -1990.16 -0.00 0.00 -0.00 -1990.16 0.00 0.00 0.00 -1989.36 corecor stress (kbar) -3109.52 -0.00 0.00 -0.00 -3109.52 -0.00 0.00 -0.00 -3110.22 ewald stress (kbar) -23480.95 0.00 -0.00 0.00 -23480.95 0.00 -0.00 0.00 -23237.25 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 Entering Dynamics: iteration = 2 time = 0.0039 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000000 -0.000000000 -0.000108552 Ti 1.999949999 1.999950003 1.933143837 O 1.999950003 1.999949995 0.069925531 O 1.999950002 0.000000000 2.070958091 O 0.000000000 1.999949998 2.070958085 kinetic energy (Ekin) = 0.00028321 Ry temperature = 7.45254948 K Ekin + Etot (const) = -272.02682660 Ry Ions kinetic stress = 0.06 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.19 Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 49.4 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.89E-08, avg # of iterations = 2.5 total cpu time spent up to now is 51.3 secs total energy = -272.02793687 Ry Harris-Foulkes estimate = -272.02795199 Ry estimated scf accuracy < 0.00002035 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 4.8 total cpu time spent up to now is 52.6 secs total energy = -272.02793067 Ry Harris-Foulkes estimate = -272.02796384 Ry estimated scf accuracy < 0.00009649 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 4.8 total cpu time spent up to now is 53.8 secs total energy = -272.02794670 Ry Harris-Foulkes estimate = -272.02794711 Ry estimated scf accuracy < 0.00000121 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 4.0 total cpu time spent up to now is 54.9 secs total energy = -272.02794690 Ry Harris-Foulkes estimate = -272.02794695 Ry estimated scf accuracy < 0.00000010 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 4.0 total cpu time spent up to now is 56.0 secs total energy = -272.02794693 Ry Harris-Foulkes estimate = -272.02794694 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-11, avg # of iterations = 4.4 total cpu time spent up to now is 57.1 secs total energy = -272.02794694 Ry Harris-Foulkes estimate = -272.02794694 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-12, avg # of iterations = 3.8 total cpu time spent up to now is 58.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2321 -22.5873 -22.5715 -22.5715 -14.5512 -6.5551 -5.8989 -5.8015 0.2740 0.2740 0.2837 7.9355 7.9355 7.9383 8.9696 8.9696 9.1384 9.9576 9.9858 9.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2311 -22.6378 -22.5695 -22.5695 -14.4334 -6.7447 -5.7651 -5.6593 0.4385 0.4385 0.7325 6.1445 7.4451 7.4451 8.2330 8.2330 8.2988 8.3318 9.6241 9.6241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2311 -22.6234 -22.5851 -22.5694 -14.4292 -6.8120 -5.8366 -5.5144 0.4511 0.4561 0.6974 6.2571 7.4050 7.4857 7.9961 8.3359 8.4251 8.5571 9.2485 9.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2301 -22.6343 -22.6200 -22.5675 -14.3546 -6.1420 -5.8991 -5.7611 0.2282 0.2737 0.6590 5.9139 6.0958 6.3991 7.3280 7.5601 8.5660 9.3996 9.4285 10.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2311 -22.6234 -22.5851 -22.5694 -14.4292 -6.8120 -5.8366 -5.5144 0.4511 0.4561 0.6974 6.2571 7.4050 7.4857 7.9961 8.3359 8.4251 8.5571 9.2485 9.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2301 -22.6343 -22.6200 -22.5675 -14.3546 -6.1420 -5.8991 -5.7610 0.2282 0.2737 0.6590 5.9139 6.0958 6.3991 7.3280 7.5601 8.5660 9.3996 9.4285 10.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2300 -22.6200 -22.6200 -22.5831 -14.3509 -6.2745 -5.7613 -5.7613 0.2297 0.2297 0.6666 5.9164 6.1745 6.4329 7.5148 7.5148 8.5242 9.2560 9.2560 10.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2291 -22.6317 -22.6176 -22.6176 -14.2857 -5.7237 -5.5783 -5.5783 -0.4661 -0.4661 -0.4288 5.7365 6.3967 6.4490 7.7807 7.7807 7.8502 10.1937 10.1937 10.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3290 ! total energy = -272.02794694 Ry Harris-Foulkes estimate = -272.02794694 Ry estimated scf accuracy < 1.3E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000001 -0.00817169 atom 2 type 3 force = -0.00000003 -0.00000002 -0.07724828 atom 3 type 2 force = 0.00000002 -0.00000004 0.04692012 atom 4 type 2 force = -0.00000000 0.00000004 0.01925002 atom 5 type 2 force = 0.00000000 0.00000003 0.01924983 The non-local contrib. to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.01474220 atom 2 type 3 force = -0.00000001 -0.00000003 -0.00674553 atom 3 type 2 force = 0.00000002 -0.00000001 0.26896122 atom 4 type 2 force = -0.00000002 0.00000012 -0.11810344 atom 5 type 2 force = 0.00000001 0.00000001 -0.11810326 The ionic contribution to forces atom 1 type 1 force = 0.00000002 -0.00000002 0.06158931 atom 2 type 3 force = -0.00000002 0.00000002 1.58883421 atom 3 type 2 force = 0.00000001 -0.00000002 -3.00353628 atom 4 type 2 force = 0.00000001 0.00000004 0.67655639 atom 5 type 2 force = -0.00000002 -0.00000002 0.67655637 The local contribution to forces atom 1 type 1 force = -0.00000002 -0.00000002 -0.08511850 atom 2 type 3 force = 0.00000003 0.00000003 -1.65949358 atom 3 type 2 force = -0.00000002 0.00000005 2.78447274 atom 4 type 2 force = 0.00000001 -0.00000014 -0.54116526 atom 5 type 2 force = -0.00000002 0.00000009 -0.54116446 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00041284 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000017 atom 3 type 2 force = -0.00000000 0.00000000 -0.00318115 atom 4 type 2 force = 0.00000000 -0.00000001 0.00176877 atom 5 type 2 force = -0.00000000 0.00000000 0.00176877 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000005 0.00000781 atom 2 type 3 force = -0.00000004 -0.00000004 -0.00003786 atom 3 type 2 force = 0.00000002 -0.00000006 0.00000893 atom 4 type 2 force = -0.00000000 0.00000003 -0.00000110 atom 5 type 2 force = 0.00000002 -0.00000005 -0.00000224 Total force = 0.094745 Total SCF correction = 0.000040 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -29.16 -0.00026605 -0.00000000 0.00000000 -39.14 -0.00 0.00 -0.00000000 -0.00026606 0.00000000 -0.00 -39.14 0.00 0.00000000 0.00000000 -0.00006258 0.00 0.00 -9.21 kinetic stress (kbar) 24034.92 -0.00 0.00 -0.00 24034.92 -0.00 0.00 -0.00 24139.05 local stress (kbar) -2251.38 0.00 -0.00 0.00 -2251.39 -0.00 -0.00 -0.00 -2642.12 nonloc. stress (kbar) 3.59 -0.00 -0.00 -0.00 3.59 0.00 -0.00 0.00 -28.78 hartree stress (kbar) 6762.26 -0.00 0.00 -0.00 6762.26 0.00 0.00 0.00 6835.62 exc-cor stress (kbar) -1990.43 -0.00 0.00 -0.00 -1990.43 -0.00 0.00 -0.00 -1989.55 corecor stress (kbar) -3109.51 0.00 0.00 0.00 -3109.51 0.00 0.00 0.00 -3110.27 ewald stress (kbar) -23488.59 -0.00 -0.00 -0.00 -23488.59 0.00 -0.00 0.00 -23213.16 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 Entering Dynamics: iteration = 3 time = 0.0058 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000000 -0.000000000 -0.000245313 Ti 1.999949997 1.999950004 1.929359061 O 1.999950007 1.999949989 0.076883252 O 1.999950003 0.000000003 2.073729367 O 0.000000000 1.999949998 2.073729337 kinetic energy (Ekin) = 0.00111922 Ry temperature = 29.45180625 K Ekin + Etot (const) = -272.02682772 Ry Ions kinetic stress = 0.25 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.76 Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 62.3 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.85E-08, avg # of iterations = 2.2 total cpu time spent up to now is 64.2 secs total energy = -272.02928007 Ry Harris-Foulkes estimate = -272.02929505 Ry estimated scf accuracy < 0.00001998 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 4.8 total cpu time spent up to now is 65.5 secs total energy = -272.02927391 Ry Harris-Foulkes estimate = -272.02930730 Ry estimated scf accuracy < 0.00009785 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 4.8 total cpu time spent up to now is 66.7 secs total energy = -272.02928994 Ry Harris-Foulkes estimate = -272.02929029 Ry estimated scf accuracy < 0.00000102 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 4.2 total cpu time spent up to now is 67.8 secs total energy = -272.02929013 Ry Harris-Foulkes estimate = -272.02929019 Ry estimated scf accuracy < 0.00000011 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 4.0 total cpu time spent up to now is 68.9 secs total energy = -272.02929016 Ry Harris-Foulkes estimate = -272.02929018 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 4.1 total cpu time spent up to now is 70.0 secs total energy = -272.02929017 Ry Harris-Foulkes estimate = -272.02929017 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-12, avg # of iterations = 4.2 total cpu time spent up to now is 71.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2019 -22.5659 -22.5427 -22.5427 -14.5547 -6.5584 -5.9066 -5.7956 0.2697 0.2697 0.2825 7.9368 7.9368 7.9386 8.9384 8.9384 9.1371 9.9327 9.9742 9.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2010 -22.6166 -22.5407 -22.5407 -14.4371 -6.7395 -5.7591 -5.6762 0.4337 0.4337 0.7317 6.1346 7.4467 7.4467 8.2095 8.2095 8.2967 8.3380 9.6283 9.6283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2009 -22.5948 -22.5637 -22.5407 -14.4327 -6.8181 -5.8409 -5.5104 0.4470 0.4544 0.6922 6.2681 7.3969 7.4926 7.9615 8.3399 8.4340 8.5754 9.2151 9.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.1999 -22.6131 -22.5914 -22.5388 -14.3583 -6.1368 -5.9142 -5.7572 0.2208 0.2723 0.6545 5.9180 6.0885 6.4068 7.3054 7.5679 8.5683 9.4005 9.4326 10.1055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2009 -22.5948 -22.5637 -22.5407 -14.4327 -6.8181 -5.8409 -5.5104 0.4470 0.4544 0.6922 6.2681 7.3969 7.4926 7.9615 8.3399 8.4340 8.5754 9.2151 9.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.1999 -22.6131 -22.5914 -22.5388 -14.3583 -6.1368 -5.9142 -5.7572 0.2208 0.2723 0.6545 5.9180 6.0885 6.4068 7.3054 7.5679 8.5683 9.4005 9.4326 10.1055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.1999 -22.5914 -22.5914 -22.5617 -14.3545 -6.2905 -5.7577 -5.7577 0.2252 0.2252 0.6643 5.9218 6.1827 6.4493 7.5142 7.5142 8.5216 9.2363 9.2363 10.2535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.1990 -22.6105 -22.5889 -22.5889 -14.2894 -5.7404 -5.5745 -5.5745 -0.4702 -0.4702 -0.4299 5.7405 6.3994 6.4654 7.7722 7.7722 7.8591 10.1826 10.1826 10.3333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3333 ! total energy = -272.02929017 Ry Harris-Foulkes estimate = -272.02929017 Ry estimated scf accuracy < 2.6E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000001 0.00000000 -0.00836565 atom 2 type 3 force = -0.00000000 -0.00000002 -0.07462395 atom 3 type 2 force = 0.00000000 0.00000000 0.04386094 atom 4 type 2 force = 0.00000001 0.00000002 0.01956436 atom 5 type 2 force = -0.00000000 -0.00000001 0.01956430 The non-local contrib. to forces atom 1 type 1 force = -0.00000000 0.00000000 0.01542572 atom 2 type 3 force = 0.00000001 -0.00000002 -0.00726474 atom 3 type 2 force = -0.00000000 0.00000002 0.28171559 atom 4 type 2 force = 0.00000001 0.00000007 -0.12114637 atom 5 type 2 force = -0.00000002 -0.00000001 -0.12114637 The ionic contribution to forces atom 1 type 1 force = 0.00000003 -0.00000004 0.05479396 atom 2 type 3 force = -0.00000003 0.00000011 1.75425570 atom 3 type 2 force = 0.00000003 -0.00000004 -3.24573344 atom 4 type 2 force = 0.00000001 -0.00000002 0.71834192 atom 5 type 2 force = -0.00000004 -0.00000001 0.71834185 The local contribution to forces atom 1 type 1 force = -0.00000004 0.00000004 -0.07925512 atom 2 type 3 force = 0.00000004 -0.00000014 -1.82181109 atom 3 type 2 force = -0.00000001 0.00000003 3.01112891 atom 4 type 2 force = -0.00000001 -0.00000000 -0.57965525 atom 5 type 2 force = 0.00000006 0.00000001 -0.57965534 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00043102 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000016 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00348941 atom 4 type 2 force = 0.00000000 -0.00000001 0.00178791 atom 5 type 2 force = 0.00000000 -0.00000000 0.00178791 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000001 -0.00000000 0.00000607 atom 2 type 3 force = -0.00000001 0.00000003 -0.00003636 atom 3 type 2 force = -0.00000000 -0.00000001 0.00000658 atom 4 type 2 force = -0.00000000 -0.00000002 0.00000343 atom 5 type 2 force = 0.00000001 -0.00000001 0.00000353 Total force = 0.091258 Total SCF correction = 0.000038 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -27.62 -0.00026762 0.00000000 0.00000000 -39.37 0.00 0.00 0.00000000 -0.00026762 0.00000000 0.00 -39.37 0.00 0.00000000 0.00000000 -0.00002811 0.00 0.00 -4.13 kinetic stress (kbar) 24034.50 0.00 0.00 0.00 24034.50 0.00 0.00 0.00 24149.58 local stress (kbar) -2238.47 0.00 0.00 0.00 -2238.46 -0.00 0.00 -0.00 -2699.59 nonloc. stress (kbar) 2.99 -0.00 0.00 -0.00 2.99 -0.00 0.00 -0.00 -34.23 hartree stress (kbar) 6763.74 -0.00 -0.00 -0.00 6763.74 0.00 -0.00 0.00 6851.64 exc-cor stress (kbar) -1990.89 -0.00 -0.00 -0.00 -1990.89 0.00 -0.00 0.00 -1989.88 corecor stress (kbar) -3109.49 0.00 -0.00 0.00 -3109.49 -0.00 -0.00 -0.00 -3110.34 ewald stress (kbar) -23501.75 -0.00 -0.00 -0.00 -23501.75 0.00 -0.00 0.00 -23171.32 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 Entering Dynamics: iteration = 4 time = 0.0077 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000000 -0.000000000 -0.000438662 Ti 1.999949996 1.999950005 1.924126463 O 1.999950011 1.999949983 0.086387599 O 1.999950004 0.000000007 2.077636577 O 0.000000000 1.999949998 2.077636519 kinetic energy (Ekin) = 0.00245924 Ry temperature = 64.71387591 K Ekin + Etot (const) = -272.02683093 Ry Ions kinetic stress = 0.56 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 1.67 Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 75.3 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.47E-08, avg # of iterations = 2.4 total cpu time spent up to now is 77.1 secs total energy = -272.03102674 Ry Harris-Foulkes estimate = -272.03104070 Ry estimated scf accuracy < 0.00001844 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 4.5 total cpu time spent up to now is 78.4 secs total energy = -272.03102109 Ry Harris-Foulkes estimate = -272.03105204 Ry estimated scf accuracy < 0.00009058 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 4.8 total cpu time spent up to now is 79.6 secs total energy = -272.03103594 Ry Harris-Foulkes estimate = -272.03103626 Ry estimated scf accuracy < 0.00000094 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 3.8 total cpu time spent up to now is 80.7 secs total energy = -272.03103611 Ry Harris-Foulkes estimate = -272.03103616 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-10, avg # of iterations = 4.6 total cpu time spent up to now is 81.8 secs total energy = -272.03103616 Ry Harris-Foulkes estimate = -272.03103617 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 4.6 total cpu time spent up to now is 82.9 secs total energy = -272.03103616 Ry Harris-Foulkes estimate = -272.03103617 Ry estimated scf accuracy < 8.1E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 3.1 total cpu time spent up to now is 84.0 secs total energy = -272.03103617 Ry Harris-Foulkes estimate = -272.03103617 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-12, avg # of iterations = 4.1 total cpu time spent up to now is 85.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.1600 -22.5374 -22.5026 -22.5026 -14.5598 -6.5633 -5.9166 -5.7867 0.2635 0.2635 0.2808 7.9387 7.9387 7.9391 8.8924 8.8924 9.1354 9.8972 9.9601 9.9601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.1591 -22.5885 -22.5005 -22.5005 -14.4422 -6.7319 -5.7502 -5.6999 0.4267 0.4267 0.7307 6.1200 7.4490 7.4490 8.1753 8.1753 8.2939 8.3471 9.6346 9.6346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.1590 -22.5549 -22.5352 -22.5005 -14.4378 -6.8268 -5.8463 -5.5045 0.4412 0.4520 0.6848 6.2839 7.3847 7.5031 7.9128 8.3458 8.4468 8.6005 9.1683 9.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.1580 -22.5849 -22.5514 -22.4986 -14.3635 -6.1291 -5.9353 -5.7513 0.2103 0.2705 0.6481 5.9236 6.0776 6.4181 7.2725 7.5792 8.5719 9.4020 9.4389 10.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.1590 -22.5549 -22.5352 -22.5005 -14.4378 -6.8268 -5.8463 -5.5044 0.4412 0.4520 0.6848 6.2839 7.3847 7.5031 7.9128 8.3458 8.4468 8.6005 9.1683 9.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.1580 -22.5849 -22.5514 -22.4986 -14.3635 -6.1291 -5.9353 -5.7513 0.2103 0.2705 0.6481 5.9236 6.0776 6.4181 7.2725 7.5792 8.5718 9.4020 9.4389 10.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.1580 -22.5514 -22.5514 -22.5332 -14.3596 -6.3129 -5.7522 -5.7522 0.2187 0.2187 0.6609 5.9295 6.1947 6.4730 7.5124 7.5124 8.5180 9.2087 9.2087 10.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.1571 -22.5823 -22.5489 -22.5489 -14.2945 -5.7639 -5.5688 -5.5688 -0.4759 -0.4759 -0.4313 5.7463 6.4032 6.4893 7.7592 7.7592 7.8720 10.1672 10.1673 10.3398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3398 ! total energy = -272.03103617 Ry Harris-Foulkes estimate = -272.03103617 Ry estimated scf accuracy < 2.1E-10 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.00862052 atom 2 type 3 force = -0.00000001 0.00000001 -0.06973085 atom 3 type 2 force = 0.00000000 0.00000000 0.03864943 atom 4 type 2 force = 0.00000000 -0.00000001 0.01985087 atom 5 type 2 force = 0.00000001 -0.00000000 0.01985106 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.01639731 atom 2 type 3 force = 0.00000000 0.00000001 -0.00842079 atom 3 type 2 force = -0.00000002 0.00000003 0.29853293 atom 4 type 2 force = -0.00000002 -0.00000001 -0.12543296 atom 5 type 2 force = 0.00000002 0.00000001 -0.12543419 The ionic contribution to forces atom 1 type 1 force = 0.00000005 -0.00000008 0.04643796 atom 2 type 3 force = -0.00000005 0.00000023 1.98165067 atom 3 type 2 force = 0.00000004 -0.00000004 -3.57910721 atom 4 type 2 force = 0.00000002 -0.00000012 0.77550936 atom 5 type 2 force = -0.00000006 0.00000001 0.77550923 The local contribution to forces atom 1 type 1 force = -0.00000005 0.00000008 -0.07221426 atom 2 type 3 force = 0.00000004 -0.00000022 -2.04327184 atom 3 type 2 force = -0.00000002 0.00000002 3.32305061 atom 4 type 2 force = 0.00000001 0.00000012 -0.63240899 atom 5 type 2 force = 0.00000005 -0.00000002 -0.63240741 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00045876 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000017 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00412188 atom 4 type 2 force = 0.00000000 -0.00000000 0.00188489 atom 5 type 2 force = -0.00000000 -0.00000000 0.00188491 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000007 atom 2 type 3 force = -0.00000001 -0.00000001 0.00001149 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000481 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000122 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000126 Total force = 0.084962 Total SCF correction = 0.000013 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -25.21 -0.00026923 -0.00000000 0.00000000 -39.60 -0.00 0.00 -0.00000000 -0.00026924 0.00000000 -0.00 -39.61 0.00 0.00000000 0.00000000 0.00002441 0.00 0.00 3.59 kinetic stress (kbar) 24034.17 0.00 -0.00 0.00 24034.17 0.00 -0.00 0.00 24164.70 local stress (kbar) -2220.01 -0.00 0.00 -0.00 -2220.02 -0.00 0.00 -0.00 -2783.77 nonloc. stress (kbar) 2.23 -0.00 0.00 -0.00 2.23 0.00 0.00 0.00 -42.10 hartree stress (kbar) 6766.09 0.00 -0.00 0.00 6766.10 0.00 -0.00 0.00 6875.00 exc-cor stress (kbar) -1991.58 0.00 -0.00 0.00 -1991.58 0.00 -0.00 0.00 -1990.37 corecor stress (kbar) -3109.46 0.00 -0.00 0.00 -3109.46 -0.00 -0.00 -0.00 -3110.43 ewald stress (kbar) -23521.04 -0.00 -0.00 -0.00 -23521.04 0.00 -0.00 0.00 -23109.43 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 Entering Dynamics: iteration = 5 time = 0.0097 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000000 -0.000000001 -0.000690324 Ti 1.999949994 1.999950006 1.917540977 O 1.999950015 1.999949977 0.098135985 O 1.999950005 0.000000011 2.082696355 O 0.000000001 1.999949998 2.082696282 kinetic energy (Ekin) = 0.00419922 Ry temperature = 110.50068985 K Ekin + Etot (const) = -272.02683694 Ry Ions kinetic stress = 0.95 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2.85 Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 89.2 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 2.8 total cpu time spent up to now is 91.1 secs total energy = -272.03299593 Ry Harris-Foulkes estimate = -272.03300713 Ry estimated scf accuracy < 0.00001479 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 4.2 total cpu time spent up to now is 92.3 secs total energy = -272.03299160 Ry Harris-Foulkes estimate = -272.03301583 Ry estimated scf accuracy < 0.00007028 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 4.8 total cpu time spent up to now is 93.5 secs total energy = -272.03300326 Ry Harris-Foulkes estimate = -272.03300357 Ry estimated scf accuracy < 0.00000088 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 3.9 total cpu time spent up to now is 94.6 secs total energy = -272.03300342 Ry Harris-Foulkes estimate = -272.03300347 Ry estimated scf accuracy < 0.00000010 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 4.1 total cpu time spent up to now is 95.8 secs total energy = -272.03300346 Ry Harris-Foulkes estimate = -272.03300347 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 4.6 total cpu time spent up to now is 96.9 secs total energy = -272.03300346 Ry Harris-Foulkes estimate = -272.03300346 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 3.8 total cpu time spent up to now is 97.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.1070 -22.5036 -22.4513 -22.4513 -14.5663 -6.5703 -5.9279 -5.7747 0.2556 0.2556 0.2787 7.9399 7.9413 7.9413 8.8298 8.8298 9.1333 9.8509 9.9454 9.9454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.1060 -22.5551 -22.4493 -22.4493 -14.4488 -6.7215 -5.7380 -5.7300 0.4177 0.4177 0.7295 6.1003 7.4518 7.4518 8.1297 8.1297 8.2903 8.3594 9.6431 9.6431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.1059 -22.5038 -22.5014 -22.4492 -14.4442 -6.8382 -5.8521 -5.4964 0.4337 0.4490 0.6752 6.3048 7.3677 7.5177 7.8503 8.3538 8.4638 8.6319 9.1088 9.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.1050 -22.5514 -22.5004 -22.4473 -14.3702 -6.1191 -5.9617 -5.7433 0.1966 0.2681 0.6398 5.9305 6.0626 6.4334 7.2283 7.5941 8.5767 9.4042 9.4473 10.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.1059 -22.5038 -22.5014 -22.4492 -14.4442 -6.8382 -5.8521 -5.4963 0.4337 0.4490 0.6752 6.3048 7.3677 7.5177 7.8503 8.3538 8.4638 8.6319 9.1088 9.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.1050 -22.5514 -22.5004 -22.4473 -14.3702 -6.1191 -5.9617 -5.7433 0.1966 0.2681 0.6398 5.9305 6.0627 6.4334 7.2283 7.5941 8.5766 9.4042 9.4473 10.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.1049 -22.5003 -22.5003 -22.4993 -14.3662 -6.3414 -5.7448 -5.7448 0.2104 0.2104 0.6566 5.9395 6.2106 6.5045 7.5084 7.5084 8.5136 9.1740 9.1740 10.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.1040 -22.5488 -22.4979 -22.4979 -14.3012 -5.7938 -5.5611 -5.5611 -0.4833 -0.4833 -0.4331 5.7537 6.4081 6.5210 7.7406 7.7406 7.8892 10.1481 10.1481 10.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3486 ! total energy = -272.03300346 Ry Harris-Foulkes estimate = -272.03300346 Ry estimated scf accuracy < 4.5E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00898134 atom 2 type 3 force = -0.00000001 0.00000000 -0.06155226 atom 3 type 2 force = 0.00000000 0.00000000 0.03066088 atom 4 type 2 force = 0.00000000 -0.00000001 0.01993680 atom 5 type 2 force = 0.00000000 0.00000000 0.01993592 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.01766677 atom 2 type 3 force = 0.00000000 0.00000000 -0.01058539 atom 3 type 2 force = -0.00000002 0.00000004 0.31831388 atom 4 type 2 force = -0.00000001 -0.00000001 -0.13098890 atom 5 type 2 force = 0.00000001 0.00000002 -0.13098827 The ionic contribution to forces atom 1 type 1 force = 0.00000007 -0.00000011 0.03786288 atom 2 type 3 force = -0.00000006 0.00000034 2.26519870 atom 3 type 2 force = 0.00000006 -0.00000005 -3.99575909 atom 4 type 2 force = 0.00000002 -0.00000020 0.84634884 atom 5 type 2 force = -0.00000009 0.00000002 0.84634867 The local contribution to forces atom 1 type 1 force = -0.00000007 0.00000011 -0.06536239 atom 2 type 3 force = 0.00000005 -0.00000035 -2.31650733 atom 3 type 2 force = -0.00000004 0.00000002 3.71269104 atom 4 type 2 force = -0.00000001 0.00000021 -0.69790821 atom 5 type 2 force = 0.00000009 -0.00000003 -0.69791054 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00049755 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000019 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00494295 atom 4 type 2 force = 0.00000000 -0.00000000 0.00213180 atom 5 type 2 force = -0.00000000 -0.00000000 0.00213174 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000352 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000839 atom 3 type 2 force = -0.00000000 0.00000000 0.00000766 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000294 atom 5 type 2 force = 0.00000000 0.00000000 0.00000396 Total force = 0.074862 Total SCF correction = 0.000013 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -21.82 -0.00027134 -0.00000000 0.00000000 -39.91 -0.00 0.00 -0.00000000 -0.00027134 -0.00000000 -0.00 -39.91 -0.00 0.00000000 -0.00000000 0.00009776 0.00 -0.00 14.38 kinetic stress (kbar) 24034.18 -0.00 -0.00 -0.00 24034.18 0.00 -0.00 0.00 24184.60 local stress (kbar) -2195.66 -0.00 0.00 -0.00 -2195.66 -0.00 0.00 -0.00 -2897.53 nonloc. stress (kbar) 1.28 -0.00 0.00 -0.00 1.28 -0.00 0.00 -0.00 -52.61 hartree stress (kbar) 6769.44 -0.00 -0.00 -0.00 6769.45 0.00 -0.00 0.00 6906.39 exc-cor stress (kbar) -1992.55 -0.00 -0.00 -0.00 -1992.55 0.00 -0.00 0.00 -1991.05 corecor stress (kbar) -3109.42 -0.00 0.00 -0.00 -3109.42 -0.00 0.00 -0.00 -3110.51 ewald stress (kbar) -23547.19 -0.00 -0.00 -0.00 -23547.19 0.00 -0.00 0.00 -23024.90 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 Entering Dynamics: iteration = 6 time = 0.0116 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.001002738 Ti 1.999949992 1.999950007 1.909761281 O 1.999950019 1.999949971 0.111664583 O 1.999950006 0.000000014 2.088913692 O 0.000000002 1.999949998 2.088913551 kinetic energy (Ekin) = 0.00615771 Ry temperature = 162.03734353 K Ekin + Etot (const) = -272.02684575 Ry Ions kinetic stress = 1.39 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4.18 Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 102.0 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 2.8 total cpu time spent up to now is 103.9 secs total energy = -272.03492092 Ry Harris-Foulkes estimate = -272.03493063 Ry estimated scf accuracy < 0.00001264 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 4.1 total cpu time spent up to now is 105.2 secs total energy = -272.03491718 Ry Harris-Foulkes estimate = -272.03493819 Ry estimated scf accuracy < 0.00006084 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 4.8 total cpu time spent up to now is 106.4 secs total energy = -272.03492731 Ry Harris-Foulkes estimate = -272.03492758 Ry estimated scf accuracy < 0.00000078 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 3.5 total cpu time spent up to now is 107.5 secs total energy = -272.03492745 Ry Harris-Foulkes estimate = -272.03492747 Ry estimated scf accuracy < 0.00000005 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.4 total cpu time spent up to now is 108.6 secs total energy = -272.03492747 Ry Harris-Foulkes estimate = -272.03492747 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-11, avg # of iterations = 5.1 total cpu time spent up to now is 109.8 secs total energy = -272.03492747 Ry Harris-Foulkes estimate = -272.03492747 Ry estimated scf accuracy < 3.7E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-12, avg # of iterations = 3.5 total cpu time spent up to now is 110.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.0445 -22.4671 -22.3903 -22.3903 -14.5741 -6.5796 -5.9390 -5.7591 0.2459 0.2459 0.2763 7.9410 7.9446 7.9446 8.7498 8.7498 9.1309 9.7947 9.9325 9.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.0435 -22.5191 -22.3882 -22.3882 -14.4567 -6.7082 -5.7658 -5.7223 0.4067 0.4067 0.7284 6.0752 7.4545 7.4545 8.0727 8.0727 8.2859 8.3752 9.6541 9.6541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.0434 -22.4649 -22.4431 -22.3882 -14.4520 -6.8521 -5.8573 -5.4859 0.4246 0.4454 0.6636 6.3307 7.3451 7.5369 7.7748 8.3641 8.4850 8.6686 9.0383 9.2840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.0424 -22.5154 -22.4396 -22.3863 -14.3783 -6.1072 -5.9916 -5.7331 0.1797 0.2654 0.6297 5.9381 6.0431 6.4533 7.1724 7.6127 8.5829 9.4074 9.4580 10.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.0434 -22.4649 -22.4431 -22.3882 -14.4520 -6.8521 -5.8573 -5.4859 0.4246 0.4454 0.6636 6.3307 7.3451 7.5369 7.7748 8.3641 8.4850 8.6686 9.0383 9.2840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.0424 -22.5154 -22.4396 -22.3863 -14.3783 -6.1072 -5.9916 -5.7331 0.1797 0.2654 0.6297 5.9381 6.0431 6.4533 7.1724 7.6127 8.5829 9.4074 9.4580 10.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.0424 -22.4628 -22.4396 -22.4396 -14.3740 -6.3751 -5.7352 -5.7352 0.2005 0.2005 0.6514 5.9516 6.2305 6.5440 7.5009 7.5009 8.5086 9.1333 9.1333 10.2793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.0415 -22.5127 -22.4371 -22.4371 -14.3092 -5.8293 -5.5512 -5.5512 -0.4921 -0.4921 -0.4353 5.7623 6.4145 6.5607 7.7153 7.7153 7.9106 10.1259 10.1259 10.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3599 ! total energy = -272.03492747 Ry Harris-Foulkes estimate = -272.03492747 Ry estimated scf accuracy < 9.4E-11 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00952384 atom 2 type 3 force = -0.00000001 0.00000000 -0.04926632 atom 3 type 2 force = -0.00000000 0.00000000 0.01955072 atom 4 type 2 force = -0.00000000 -0.00000001 0.01961957 atom 5 type 2 force = 0.00000001 0.00000000 0.01961986 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.01924927 atom 2 type 3 force = -0.00000000 0.00000000 -0.01440146 atom 3 type 2 force = -0.00000003 0.00000004 0.33974271 atom 4 type 2 force = -0.00000001 -0.00000001 -0.13785409 atom 5 type 2 force = 0.00000003 0.00000002 -0.13785446 The ionic contribution to forces atom 1 type 1 force = 0.00000008 -0.00000013 0.03097882 atom 2 type 3 force = -0.00000006 0.00000044 2.59537438 atom 3 type 2 force = 0.00000008 -0.00000006 -4.48279200 atom 4 type 2 force = 0.00000003 -0.00000028 0.92821956 atom 5 type 2 force = -0.00000014 0.00000003 0.92821925 The local contribution to forces atom 1 type 1 force = -0.00000008 0.00000014 -0.06060360 atom 2 type 3 force = 0.00000005 -0.00000045 -2.63055386 atom 3 type 2 force = -0.00000005 0.00000002 4.16773354 atom 4 type 2 force = -0.00000002 0.00000028 -0.77365915 atom 5 type 2 force = 0.00000012 -0.00000004 -0.77365767 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00054945 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000025 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00543232 atom 4 type 2 force = 0.00000000 -0.00000000 0.00260141 atom 5 type 2 force = -0.00000000 -0.00000000 0.00260142 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000121 atom 2 type 3 force = 0.00000000 0.00000000 0.00001145 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000464 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000842 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000790 Total force = 0.060580 Total SCF correction = 0.000017 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -17.14 -0.00027263 -0.00000000 0.00000000 -40.11 -0.00 0.00 -0.00000000 -0.00027264 -0.00000000 -0.00 -40.11 -0.00 0.00000000 -0.00000000 0.00019567 0.00 -0.00 28.78 kinetic stress (kbar) 24034.78 -0.00 -0.00 -0.00 24034.78 0.00 -0.00 0.00 24209.24 local stress (kbar) -2164.67 0.00 0.00 0.00 -2164.67 -0.00 0.00 -0.00 -3043.27 nonloc. stress (kbar) 0.29 0.00 0.00 0.00 0.29 -0.00 0.00 -0.00 -65.72 hartree stress (kbar) 6773.63 -0.00 -0.00 -0.00 6773.63 0.00 -0.00 0.00 6946.60 exc-cor stress (kbar) -1993.80 -0.00 -0.00 -0.00 -1993.80 0.00 -0.00 0.00 -1991.94 corecor stress (kbar) -3109.37 -0.00 0.00 -0.00 -3109.37 -0.00 0.00 -0.00 -3110.57 ewald stress (kbar) -23580.96 -0.00 -0.00 -0.00 -23580.97 0.00 -0.00 0.00 -22915.54 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 Entering Dynamics: iteration = 7 time = 0.0135 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.001379574 Ti 1.999949991 1.999950008 1.901025740 O 1.999950023 1.999949965 0.126328324 O 1.999950008 0.000000017 2.096270168 O 0.000000003 1.999949999 2.096269976 kinetic energy (Ekin) = 0.00807013 Ry temperature = 212.36199469 K Ekin + Etot (const) = -272.02685733 Ry Ions kinetic stress = 1.82 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5.47 Linear momentum : -0.0000000000 -0.0000000000 0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 115.0 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 116.9 secs total energy = -272.03648245 Ry Harris-Foulkes estimate = -272.03648805 Ry estimated scf accuracy < 0.00000741 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 4.0 total cpu time spent up to now is 118.1 secs total energy = -272.03648048 Ry Harris-Foulkes estimate = -272.03649177 Ry estimated scf accuracy < 0.00003170 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 4.0 total cpu time spent up to now is 119.3 secs total energy = -272.03648601 Ry Harris-Foulkes estimate = -272.03648626 Ry estimated scf accuracy < 0.00000071 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.4 total cpu time spent up to now is 120.4 secs total energy = -272.03648613 Ry Harris-Foulkes estimate = -272.03648614 Ry estimated scf accuracy < 0.00000003 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 5.2 total cpu time spent up to now is 121.6 secs total energy = -272.03648614 Ry Harris-Foulkes estimate = -272.03648615 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-11, avg # of iterations = 3.5 total cpu time spent up to now is 122.6 secs total energy = -272.03648614 Ry Harris-Foulkes estimate = -272.03648614 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-12, avg # of iterations = 4.2 total cpu time spent up to now is 123.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -45.9748 -22.4310 -22.3215 -22.3215 -14.5829 -6.5914 -5.9481 -5.7402 0.2349 0.2349 0.2739 7.9427 7.9482 7.9482 8.6533 8.6533 9.1280 9.7304 9.9232 9.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -45.9738 -22.4834 -22.3194 -22.3194 -14.4657 -6.6920 -5.8053 -5.7031 0.3941 0.3941 0.7274 6.0453 7.4560 7.4560 8.0057 8.0057 8.2807 8.3941 9.6676 9.6676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -45.9738 -22.4287 -22.3746 -22.3194 -14.4608 -6.8682 -5.8607 -5.4734 0.4141 0.4415 0.6505 6.3612 7.3161 7.5612 7.6881 8.3762 8.5100 8.7092 8.9596 9.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -45.9728 -22.4796 -22.3710 -22.3174 -14.3875 -6.0969 -6.0203 -5.7209 0.1603 0.2624 0.6182 5.9458 6.0187 6.4784 7.1049 7.6346 8.5906 9.4116 9.4708 10.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -45.9738 -22.4287 -22.3746 -22.3194 -14.4608 -6.8682 -5.8607 -5.4734 0.4141 0.4415 0.6505 6.3612 7.3161 7.5612 7.6881 8.3762 8.5100 8.7092 8.9596 9.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -45.9728 -22.4796 -22.3710 -22.3174 -14.3875 -6.0969 -6.0203 -5.7209 0.1603 0.2624 0.6182 5.9458 6.0187 6.4784 7.1049 7.6346 8.5906 9.4116 9.4708 10.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -45.9727 -22.4266 -22.3710 -22.3710 -14.3829 -6.4121 -5.7238 -5.7238 0.1891 0.1891 0.6454 5.9656 6.2544 6.5911 7.4887 7.4887 8.5041 9.0884 9.0884 10.2925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -45.9718 -22.4769 -22.3684 -22.3684 -14.3182 -5.8684 -5.5395 -5.5395 -0.5019 -0.5019 -0.4377 5.7713 6.4233 6.6081 7.6828 7.6828 7.9362 10.1017 10.1017 10.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3735 ! total energy = -272.03648614 Ry Harris-Foulkes estimate = -272.03648614 Ry estimated scf accuracy < 1.9E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.01030094 atom 2 type 3 force = -0.00000001 0.00000000 -0.03225141 atom 3 type 2 force = -0.00000000 0.00000000 0.00514274 atom 4 type 2 force = 0.00000000 -0.00000001 0.01870478 atom 5 type 2 force = 0.00000001 0.00000000 0.01870482 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.02115011 atom 2 type 3 force = -0.00000000 0.00000001 -0.02045156 atom 3 type 2 force = -0.00000003 0.00000005 0.36135098 atom 4 type 2 force = -0.00000002 -0.00000001 -0.14607636 atom 5 type 2 force = 0.00000003 0.00000002 -0.14607617 The ionic contribution to forces atom 1 type 1 force = 0.00000009 -0.00000016 0.02826730 atom 2 type 3 force = -0.00000006 0.00000053 2.95799591 atom 3 type 2 force = 0.00000011 -0.00000008 -5.02109256 atom 4 type 2 force = 0.00000004 -0.00000033 1.01741488 atom 5 type 2 force = -0.00000019 0.00000003 1.01741447 The local contribution to forces atom 1 type 1 force = -0.00000010 0.00000016 -0.06043074 atom 2 type 3 force = 0.00000005 -0.00000054 -2.96989855 atom 3 type 2 force = -0.00000008 0.00000004 4.66991564 atom 4 type 2 force = -0.00000003 0.00000033 -0.85604708 atom 5 type 2 force = 0.00000017 -0.00000005 -0.85604680 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00061581 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000036 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00512515 atom 4 type 2 force = 0.00000000 -0.00000000 0.00331598 atom 5 type 2 force = -0.00000000 -0.00000000 0.00331596 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000074 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000731 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000201 atom 4 type 2 force = -0.00000000 0.00000000 0.00000151 atom 5 type 2 force = -0.00000000 0.00000000 0.00000151 Total force = 0.043272 Total SCF correction = 0.000008 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -11.22 -0.00027359 -0.00000000 0.00000000 -40.25 -0.00 0.00 -0.00000000 -0.00027359 -0.00000000 -0.00 -40.25 -0.00 0.00000000 -0.00000000 0.00031837 0.00 -0.00 46.83 kinetic stress (kbar) 24036.17 0.00 -0.00 0.00 24036.17 0.00 -0.00 0.00 24238.17 local stress (kbar) -2126.12 -0.00 0.00 -0.00 -2126.12 -0.00 0.00 -0.00 -3221.81 nonloc. stress (kbar) -0.74 -0.00 0.00 -0.00 -0.74 -0.00 0.00 -0.00 -81.38 hartree stress (kbar) 6778.03 0.00 -0.00 0.00 6778.03 0.00 -0.00 0.00 6996.05 exc-cor stress (kbar) -1995.30 0.00 -0.00 0.00 -1995.30 0.00 -0.00 0.00 -1993.02 corecor stress (kbar) -3109.32 -0.00 0.00 -0.00 -3109.32 -0.00 0.00 -0.00 -3110.68 ewald stress (kbar) -23622.97 -0.00 -0.00 -0.00 -23622.97 0.00 -0.00 0.00 -22780.51 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 Entering Dynamics: iteration = 8 time = 0.0155 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.001826090 Ti 1.999949989 1.999950009 1.891664472 O 1.999950027 1.999949960 0.141290660 O 1.999950009 0.000000019 2.104712669 O 0.000000005 1.999949999 2.104712428 kinetic energy (Ekin) = 0.00961277 Ry temperature = 252.95567659 K Ekin + Etot (const) = -272.02687338 Ry Ions kinetic stress = 2.17 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6.52 Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 127.8 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.92E-09, avg # of iterations = 3.8 total cpu time spent up to now is 129.9 secs total energy = -272.03735275 Ry Harris-Foulkes estimate = -272.03735588 Ry estimated scf accuracy < 0.00000431 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.5 total cpu time spent up to now is 131.1 secs total energy = -272.03735177 Ry Harris-Foulkes estimate = -272.03735780 Ry estimated scf accuracy < 0.00001652 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.0 total cpu time spent up to now is 132.3 secs total energy = -272.03735474 Ry Harris-Foulkes estimate = -272.03735494 Ry estimated scf accuracy < 0.00000057 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 3.2 total cpu time spent up to now is 133.4 secs total energy = -272.03735483 Ry Harris-Foulkes estimate = -272.03735483 Ry estimated scf accuracy < 0.00000001 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 4.9 total cpu time spent up to now is 134.6 secs total energy = -272.03735484 Ry Harris-Foulkes estimate = -272.03735484 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-12, avg # of iterations = 3.8 total cpu time spent up to now is 135.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -45.9014 -22.3984 -22.2480 -22.2480 -14.5922 -6.6055 -5.9535 -5.7184 0.2230 0.2230 0.2717 7.9449 7.9512 7.9512 8.5440 8.5440 9.1244 9.6614 9.9184 9.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -45.9004 -22.4513 -22.2459 -22.2459 -14.4753 -6.6735 -5.8461 -5.6811 0.3804 0.3804 0.7267 6.0120 7.4541 7.4541 7.9324 7.9324 8.2745 8.4157 9.6830 9.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -45.9004 -22.3961 -22.3014 -22.2459 -14.4702 -6.8855 -5.8613 -5.4594 0.4029 0.4375 0.6365 6.3955 7.2800 7.5902 7.5935 8.3898 8.5380 8.7519 8.8769 9.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -45.8994 -22.4474 -22.2977 -22.2439 -14.3972 -6.1000 -6.0340 -5.7071 0.1393 0.2594 0.6058 5.9528 5.9900 6.5091 7.0274 7.6590 8.5995 9.4166 9.4850 9.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -45.9004 -22.3961 -22.3014 -22.2459 -14.4702 -6.8855 -5.8613 -5.4594 0.4029 0.4375 0.6365 6.3955 7.2800 7.5902 7.5935 8.3898 8.5380 8.7519 8.8769 9.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -45.8994 -22.4474 -22.2977 -22.2439 -14.3972 -6.1000 -6.0341 -5.7071 0.1393 0.2594 0.6058 5.9528 5.9900 6.5091 7.0274 7.6590 8.5995 9.4166 9.4850 9.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -45.8993 -22.3939 -22.2977 -22.2977 -14.3924 -6.4502 -5.7111 -5.7111 0.1770 0.1770 0.6389 5.9810 6.2814 6.6449 7.4712 7.4712 8.5008 9.0417 9.0417 10.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -45.8984 -22.4447 -22.2951 -22.2951 -14.3278 -5.9089 -5.5265 -5.5265 -0.5122 -0.5122 -0.4402 5.7797 6.4354 6.6622 7.6432 7.6432 7.9651 10.0771 10.0771 10.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3888 ! total energy = -272.03735484 Ry Harris-Foulkes estimate = -272.03735484 Ry estimated scf accuracy < 7.1E-10 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.01122847 atom 2 type 3 force = -0.00000001 0.00000000 -0.01033838 atom 3 type 2 force = 0.00000000 0.00000001 -0.01262589 atom 4 type 2 force = 0.00000000 -0.00000001 0.01709643 atom 5 type 2 force = 0.00000001 0.00000000 0.01709631 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.02337175 atom 2 type 3 force = -0.00000000 0.00000001 -0.02920781 atom 3 type 2 force = -0.00000004 0.00000006 0.38193331 atom 4 type 2 force = -0.00000002 -0.00000001 -0.15567960 atom 5 type 2 force = 0.00000004 0.00000002 -0.15567950 The ionic contribution to forces atom 1 type 1 force = 0.00000011 -0.00000018 0.03273454 atom 2 type 3 force = -0.00000004 0.00000061 3.33314985 atom 3 type 2 force = 0.00000014 -0.00000011 -5.58410428 atom 4 type 2 force = 0.00000006 -0.00000037 1.10911019 atom 5 type 2 force = -0.00000026 0.00000004 1.10910969 The local contribution to forces atom 1 type 1 force = -0.00000011 0.00000018 -0.06782954 atom 2 type 3 force = 0.00000003 -0.00000061 -3.31407605 atom 3 type 2 force = -0.00000011 0.00000006 5.19408136 atom 4 type 2 force = -0.00000004 0.00000037 -0.94031299 atom 5 type 2 force = 0.00000023 -0.00000006 -0.94031269 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00069657 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000052 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00432648 atom 4 type 2 force = 0.00000000 -0.00000000 0.00417533 atom 5 type 2 force = -0.00000000 -0.00000000 0.00417533 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000309 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000102 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000493 atom 4 type 2 force = 0.00000000 0.00000000 0.00000837 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000834 Total force = 0.031256 Total SCF correction = 0.000013 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -4.14 -0.00027397 -0.00000000 0.00000000 -40.30 -0.00 0.00 -0.00000000 -0.00027397 -0.00000000 -0.00 -40.30 -0.00 0.00000000 -0.00000000 0.00046345 0.00 -0.00 68.18 kinetic stress (kbar) 24038.48 0.00 -0.00 0.00 24038.48 0.00 -0.00 0.00 24270.32 local stress (kbar) -2078.82 -0.00 0.00 -0.00 -2078.82 -0.00 0.00 -0.00 -3431.10 nonloc. stress (kbar) -1.75 -0.00 0.00 -0.00 -1.75 -0.00 0.00 -0.00 -99.08 hartree stress (kbar) 6781.43 0.00 -0.00 0.00 6781.43 0.00 -0.00 0.00 7054.63 exc-cor stress (kbar) -1996.95 0.00 -0.00 0.00 -1996.95 0.00 -0.00 0.00 -1994.26 corecor stress (kbar) -3109.31 0.00 0.00 0.00 -3109.31 -0.00 0.00 -0.00 -3110.88 ewald stress (kbar) -23673.38 -0.00 -0.00 -0.00 -23673.38 0.00 -0.00 0.00 -22621.46 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Entering Dynamics: iteration = 9 time = 0.0174 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.002348559 Ti 1.999949986 1.999950010 1.882102623 O 1.999950031 1.999949955 0.155519918 O 1.999950011 0.000000020 2.114147813 O 0.000000007 1.999950000 2.114147516 kinetic energy (Ekin) = 0.01045994 Ry temperature = 275.24864274 K Ekin + Etot (const) = -272.02689490 Ry Ions kinetic stress = 2.37 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7.10 Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 139.8 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.46E-09, avg # of iterations = 4.0 total cpu time spent up to now is 141.9 secs total energy = -272.03729846 Ry Harris-Foulkes estimate = -272.03729994 Ry estimated scf accuracy < 0.00000239 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-09, avg # of iterations = 4.1 total cpu time spent up to now is 143.1 secs total energy = -272.03729858 Ry Harris-Foulkes estimate = -272.03729968 Ry estimated scf accuracy < 0.00000208 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-09, avg # of iterations = 4.1 total cpu time spent up to now is 144.3 secs total energy = -272.03729904 Ry Harris-Foulkes estimate = -272.03729948 Ry estimated scf accuracy < 0.00000129 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 3.6 total cpu time spent up to now is 145.4 secs total energy = -272.03729924 Ry Harris-Foulkes estimate = -272.03729925 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 5.0 total cpu time spent up to now is 146.6 secs total energy = -272.03729925 Ry Harris-Foulkes estimate = -272.03729926 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 3.9 total cpu time spent up to now is 147.7 secs total energy = -272.03729925 Ry Harris-Foulkes estimate = -272.03729925 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-12, avg # of iterations = 4.0 total cpu time spent up to now is 148.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -45.8290 -22.3723 -22.1745 -22.1745 -14.6014 -6.6209 -5.9544 -5.6948 0.2110 0.2110 0.2699 7.9474 7.9523 7.9523 8.4289 8.4289 9.1196 9.5918 9.9181 9.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -45.8280 -22.4256 -22.1723 -22.1723 -14.4846 -6.6537 -5.8854 -5.6572 0.3664 0.3664 0.7267 5.9771 7.4454 7.4454 7.8600 7.8600 8.2671 8.4388 9.6997 9.6997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -45.8279 -22.3699 -22.2280 -22.1724 -14.4794 -6.9030 -5.8587 -5.4448 0.3916 0.4339 0.6228 6.4321 7.2379 7.4962 7.6226 8.4037 8.5678 8.7944 8.7950 9.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -45.8269 -22.4216 -22.2243 -22.1703 -14.4068 -6.1228 -6.0250 -5.6928 0.1182 0.2566 0.5933 5.9582 5.9586 6.5448 6.9437 7.6847 8.6094 9.4221 9.4994 9.9581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -45.8279 -22.3699 -22.2280 -22.1724 -14.4794 -6.9030 -5.8587 -5.4448 0.3916 0.4339 0.6228 6.4321 7.2379 7.4962 7.6226 8.4037 8.5678 8.7944 8.7950 9.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -45.8269 -22.4216 -22.2243 -22.1703 -14.4068 -6.1228 -6.0250 -5.6928 0.1182 0.2566 0.5933 5.9582 5.9586 6.5448 6.9437 7.6847 8.6094 9.4221 9.4994 9.9581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -45.8269 -22.3677 -22.2243 -22.2243 -14.4016 -6.4865 -5.6981 -5.6981 0.1650 0.1650 0.6322 5.9972 6.3107 6.7031 7.4490 7.4490 8.4994 8.9964 8.9964 10.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -45.8259 -22.4188 -22.2217 -22.2217 -14.3372 -5.9477 -5.5132 -5.5132 -0.5221 -0.5221 -0.4427 5.7860 6.4517 6.7209 7.5985 7.5985 7.9964 10.0536 10.0536 10.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.4047 ! total energy = -272.03729925 Ry Harris-Foulkes estimate = -272.03729925 Ry estimated scf accuracy < 1.2E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.01207347 atom 2 type 3 force = -0.00000001 0.00000000 0.01575579 atom 3 type 2 force = 0.00000000 0.00000000 -0.03323283 atom 4 type 2 force = 0.00000000 -0.00000001 0.01477525 atom 5 type 2 force = 0.00000001 0.00000000 0.01477527 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.02589587 atom 2 type 3 force = 0.00000000 0.00000000 -0.04071540 atom 3 type 2 force = -0.00000004 0.00000006 0.40065612 atom 4 type 2 force = -0.00000002 -0.00000002 -0.16666098 atom 5 type 2 force = 0.00000004 0.00000002 -0.16666069 The ionic contribution to forces atom 1 type 1 force = 0.00000012 -0.00000019 0.04784587 atom 2 type 3 force = -0.00000002 0.00000066 3.69393904 atom 3 type 2 force = 0.00000018 -0.00000013 -6.13662497 atom 4 type 2 force = 0.00000007 -0.00000038 1.19742032 atom 5 type 2 force = -0.00000035 0.00000004 1.19741973 The local contribution to forces atom 1 type 1 force = -0.00000012 0.00000020 -0.08619613 atom 2 type 3 force = 0.00000001 -0.00000067 -3.63707131 atom 3 type 2 force = -0.00000014 0.00000008 5.70699297 atom 4 type 2 force = -0.00000005 0.00000038 -1.02049966 atom 5 type 2 force = 0.00000032 -0.00000007 -1.02049933 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00079173 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000073 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00384393 atom 4 type 2 force = 0.00000000 -0.00000000 0.00492697 atom 5 type 2 force = -0.00000000 -0.00000000 0.00492695 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000205 atom 2 type 3 force = -0.00000000 0.00000000 0.00001295 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000426 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000265 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000264 Total force = 0.043989 Total SCF correction = 0.000014 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 3.75 -0.00027380 0.00000000 0.00000000 -40.28 0.00 0.00 0.00000000 -0.00027379 -0.00000000 0.00 -40.28 -0.00 0.00000000 -0.00000000 0.00062410 0.00 -0.00 91.81 kinetic stress (kbar) 24041.54 0.00 -0.00 0.00 24041.55 0.00 -0.00 0.00 24303.81 local stress (kbar) -2021.35 0.00 0.00 0.00 -2021.34 -0.00 0.00 -0.00 -3665.01 nonloc. stress (kbar) -2.67 0.00 0.00 0.00 -2.67 -0.00 0.00 -0.00 -117.85 hartree stress (kbar) 6781.88 -0.00 -0.00 -0.00 6781.87 0.00 -0.00 0.00 7121.40 exc-cor stress (kbar) -1998.65 -0.00 -0.00 -0.00 -1998.65 0.00 -0.00 0.00 -1995.58 corecor stress (kbar) -3109.33 -0.00 0.00 -0.00 -3109.33 -0.00 0.00 -0.00 -3111.17 ewald stress (kbar) -23731.70 -0.00 -0.00 -0.00 -23731.70 0.00 -0.00 0.00 -22443.80 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 Entering Dynamics: iteration = 10 time = 0.0194 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.002952697 Ti 1.999949984 1.999950011 1.872846462 O 1.999950035 1.999949950 0.167819634 O 1.999950012 0.000000021 2.124440828 O 0.000000010 1.999950002 2.124440476 kinetic energy (Ekin) = 0.01038582 Ry temperature = 273.29813780 K Ekin + Etot (const) = -272.02691344 Ry Ions kinetic stress = 2.35 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7.05 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 152.9 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.77E-09, avg # of iterations = 4.1 total cpu time spent up to now is 155.0 secs total energy = -272.03631084 Ry Harris-Foulkes estimate = -272.03631479 Ry estimated scf accuracy < 0.00000580 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 4.0 total cpu time spent up to now is 156.2 secs total energy = -272.03631027 Ry Harris-Foulkes estimate = -272.03631520 Ry estimated scf accuracy < 0.00001112 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 4.0 total cpu time spent up to now is 157.3 secs total energy = -272.03631272 Ry Harris-Foulkes estimate = -272.03631342 Ry estimated scf accuracy < 0.00000202 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 4.0 total cpu time spent up to now is 158.4 secs total energy = -272.03631304 Ry Harris-Foulkes estimate = -272.03631305 Ry estimated scf accuracy < 0.00000003 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 4.2 total cpu time spent up to now is 159.6 secs total energy = -272.03631305 Ry Harris-Foulkes estimate = -272.03631305 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-11, avg # of iterations = 4.0 total cpu time spent up to now is 160.8 secs total energy = -272.03631305 Ry Harris-Foulkes estimate = -272.03631305 Ry estimated scf accuracy < 2.0E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-12, avg # of iterations = 3.6 total cpu time spent up to now is 161.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -45.7628 -22.3540 -22.1061 -22.1061 -14.6095 -6.6361 -5.9509 -5.6714 0.1999 0.1999 0.2691 7.9496 7.9498 7.9498 8.3184 8.3184 9.1127 9.5265 9.9208 9.9208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -45.7617 -22.4076 -22.1039 -22.1039 -14.4929 -6.6341 -5.9198 -5.6336 0.3534 0.3534 0.7275 5.9432 7.4254 7.4254 7.7989 7.7989 8.2579 8.4614 9.7162 9.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -45.7617 -22.3516 -22.1598 -22.1040 -14.4875 -6.9190 -5.8533 -5.4315 0.3813 0.4312 0.6108 6.4690 7.1930 7.4042 7.6556 8.4163 8.5971 8.7190 8.8338 9.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -45.7607 -22.4035 -22.1559 -22.1019 -14.4153 -6.1502 -6.0073 -5.6797 0.0991 0.2542 0.5819 5.9274 5.9612 6.5841 6.8598 7.7099 8.6194 9.4270 9.5122 9.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -45.7617 -22.3516 -22.1598 -22.1040 -14.4875 -6.9190 -5.8533 -5.4315 0.3813 0.4312 0.6108 6.4690 7.1930 7.4041 7.6556 8.4163 8.5971 8.7190 8.8338 9.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -45.7607 -22.4035 -22.1559 -22.1019 -14.4153 -6.1502 -6.0073 -5.6797 0.0991 0.2542 0.5819 5.9274 5.9612 6.5841 6.8598 7.7099 8.6194 9.4271 9.5122 9.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -45.7606 -22.3493 -22.1560 -22.1560 -14.4097 -6.5182 -5.6863 -5.6863 0.1543 0.1543 0.6258 6.0134 6.3403 6.7627 7.4251 7.4251 8.5001 8.9555 8.9555 10.3371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -45.7596 -22.4007 -22.1533 -22.1533 -14.3454 -5.9817 -5.5016 -5.5016 -0.5303 -0.5303 -0.4448 5.7887 6.4729 6.7809 7.5530 7.5530 8.0281 10.0327 10.0327 10.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.4195 ! total energy = -272.03631305 Ry Harris-Foulkes estimate = -272.03631305 Ry estimated scf accuracy < 5.7E-11 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 -0.00000002 -0.01267521 atom 2 type 3 force = -0.00000001 0.00000001 0.04411452 atom 3 type 2 force = -0.00000000 -0.00000001 -0.05479176 atom 4 type 2 force = -0.00000000 0.00000000 0.01167636 atom 5 type 2 force = 0.00000001 0.00000001 0.01167610 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.02869229 atom 2 type 3 force = 0.00000000 0.00000001 -0.05416488 atom 3 type 2 force = -0.00000004 0.00000008 0.41698843 atom 4 type 2 force = -0.00000002 0.00000003 -0.17895614 atom 5 type 2 force = 0.00000006 0.00000004 -0.17895574 The ionic contribution to forces atom 1 type 1 force = 0.00000013 -0.00000020 0.07733795 atom 2 type 3 force = 0.00000001 0.00000070 4.00611100 atom 3 type 2 force = 0.00000022 -0.00000017 -6.63482053 atom 4 type 2 force = 0.00000009 -0.00000037 1.27568612 atom 5 type 2 force = -0.00000045 0.00000005 1.27568546 The local contribution to forces atom 1 type 1 force = -0.00000014 0.00000020 -0.11919429 atom 2 type 3 force = 0.00000000 -0.00000070 -3.90744530 atom 3 type 2 force = -0.00000018 0.00000010 6.16739789 atom 4 type 2 force = -0.00000006 0.00000036 -1.08991752 atom 5 type 2 force = 0.00000040 -0.00000006 -1.08991770 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00089699 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000098 atom 3 type 2 force = 0.00000000 -0.00000001 -0.00395029 atom 4 type 2 force = 0.00000000 -0.00000000 0.00526257 atom 5 type 2 force = -0.00000000 -0.00000000 0.00526257 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000001 0.00000001 -0.00000658 atom 2 type 3 force = -0.00000002 0.00000001 0.00001626 atom 3 type 2 force = -0.00000001 0.00000000 -0.00000570 atom 4 type 2 force = -0.00000001 -0.00000000 0.00000289 atom 5 type 2 force = 0.00000001 -0.00000000 0.00000309 Total force = 0.073359 Total SCF correction = 0.000019 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 11.66 -0.00027438 -0.00000000 0.00000000 -40.36 -0.00 0.00 -0.00000000 -0.00027437 0.00000000 -0.00 -40.36 0.00 0.00000000 0.00000000 0.00078660 0.00 0.00 115.71 kinetic stress (kbar) 24044.97 -0.00 -0.00 -0.00 24044.97 -0.00 -0.00 -0.00 24335.98 local stress (kbar) -1952.43 0.00 0.00 0.00 -1952.42 -0.00 0.00 -0.00 -3912.46 nonloc. stress (kbar) -3.56 -0.00 0.00 -0.00 -3.56 -0.00 0.00 -0.00 -136.18 hartree stress (kbar) 6776.75 -0.00 -0.00 -0.00 6776.74 0.00 -0.00 0.00 7194.12 exc-cor stress (kbar) -2000.27 -0.00 -0.00 -0.00 -2000.27 0.00 -0.00 0.00 -1996.85 corecor stress (kbar) -3109.37 0.00 0.00 0.00 -3109.37 0.00 0.00 0.00 -3111.46 ewald stress (kbar) -23796.44 -0.00 -0.00 -0.00 -23796.44 0.00 -0.00 0.00 -22257.44 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 The maximum number of steps has been reached. End of molecular dynamics calculation diffusion coefficients : atom 1 D = 0.00000001 cm^2/s atom 2 D = 0.00000346 cm^2/s atom 3 D = 0.00000923 cm^2/s atom 4 D = 0.00000267 cm^2/s atom 5 D = 0.00000267 cm^2/s < D > = 0.00000361 cm^2/s Entering Dynamics: iteration = 11 time = 0.0213 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.003642575 Ti 1.999949981 1.999950013 1.864446191 O 1.999950039 1.999949945 0.176938064 O 1.999950014 0.000000021 2.135411788 O 0.000000014 1.999950003 2.135411366 kinetic energy (Ekin) = 0.00939944 Ry temperature = 247.34200699 K Ekin + Etot (const) = -272.02691362 Ry Ions kinetic stress = 2.13 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6.38 Linear momentum : -0.0000000000 0.0000000000 0.0000000000 Writing output data file aiida.save init_run : 2.65s CPU 2.87s WALL ( 1 calls) electrons : 115.33s CPU 116.93s WALL ( 11 calls) update_pot : 4.54s CPU 4.60s WALL ( 10 calls) forces : 8.18s CPU 8.27s WALL ( 11 calls) stress : 28.23s CPU 28.52s WALL ( 11 calls) Called by init_run: wfcinit : 0.27s CPU 0.45s WALL ( 1 calls) potinit : 0.18s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 52.98s CPU 53.38s WALL ( 102 calls) sum_band : 33.17s CPU 33.69s WALL ( 102 calls) v_of_rho : 5.53s CPU 5.62s WALL ( 103 calls) v_h : 0.31s CPU 0.31s WALL ( 103 calls) v_xc : 6.28s CPU 6.38s WALL ( 125 calls) newd : 25.88s CPU 26.35s WALL ( 103 calls) mix_rho : 0.62s CPU 0.63s WALL ( 102 calls) Called by c_bands: init_us_2 : 2.37s CPU 2.43s WALL ( 1888 calls) cegterg : 45.11s CPU 45.45s WALL ( 816 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.03s WALL ( 816 calls) addusdens : 25.44s CPU 25.91s WALL ( 102 calls) Called by *egterg: h_psi : 29.38s CPU 29.61s WALL ( 3922 calls) s_psi : 2.85s CPU 2.89s WALL ( 3994 calls) g_psi : 1.04s CPU 1.04s WALL ( 3098 calls) cdiaghg : 3.61s CPU 3.77s WALL ( 3754 calls) cegterg:over : 3.23s CPU 3.22s WALL ( 3098 calls) cegterg:upda : 2.48s CPU 2.49s WALL ( 3098 calls) cegterg:last : 0.97s CPU 0.96s WALL ( 822 calls) Called by h_psi: h_psi:vloc : 23.49s CPU 23.67s WALL ( 3922 calls) h_psi:vnl : 5.74s CPU 5.76s WALL ( 3922 calls) add_vuspsi : 2.84s CPU 2.83s WALL ( 3922 calls) General routines calbec : 4.09s CPU 4.12s WALL ( 5058 calls) fft : 3.81s CPU 3.85s WALL ( 1929 calls) ffts : 0.06s CPU 0.06s WALL ( 205 calls) fftw : 19.77s CPU 19.90s WALL ( 111086 calls) interpolate : 0.52s CPU 0.53s WALL ( 205 calls) davcio : 0.00s CPU 0.01s WALL ( 152 calls) Parallel routines fft_scatter : 5.13s CPU 5.09s WALL ( 113220 calls) PWSCF : 2m42.47s CPU 2m45.52s WALL This run was terminated on: 11:31:26 4May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ; . 25 2/data-file.xml 5ffc549b8df6c479b6e313f2c33c14c5 a17254edf7bc4f4f31903d6827b2d4d5fd6cc4b5 ? output ;
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"27607": {}}, "node_attributes": {"27615": {}, "607": {"element": "Ti", "fi= lename": "Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF", "md5": "6a305ae= ff5ac06e76187d8ed020ead45"}, "27614": {"remote_path": "/scratch/merkys/aiid= a_run/30/a8/a17f-a71b-4a43-99df-7041ab619836"}, "27617": {"volume": 64.2687= 902711263, "xml_warnings": [], "stress": [[-4.03626847216222, 0.0, 0.0], [0= .0, -4.0361213671082, 0.0], [0.0, 0.0, 11.5712835491027]], "fermi_energy": = 10.4194635323317, "number_of_species": 3, "parser_info": "AiiDA QE Basic Pa= rser v0.1", "energy": -3701.24221344551, "warnings": [], "stress_units": "G= Pascal", "total_force_units": "ev / angstrom", "forces_units": "ev / angstr= om", "energy_accuracy_units": "eV", "energy_units": "eV", "total_force": 1.= 88613553848196, "fermi_energy_units": "eV", "number_of_bands": 20, "number_= of_atoms": 5, "energy_accuracy": 7.755244283421e-10, "parser_warnings": []}= , "837": {"is_local": false, "append_text": "", "remote_exec_path": "/home/= merkys/src/espresso-5.1/bin/pw.x", "input_plugin": "quantumespresso.pw", "p= repend_text": "module load intel/14.0.1 intelmpi/4.1.3 fftw/3.3.4/intel-14.= 0.1"}, "27613": {"retrieve_list": ["aiida.out", "./out/aiida.save/data-file= .xml", ["./out/aiida.save/K*[0-9]/eigenval*.xml", ".", 2], "_scheduler-stdo= ut.txt", "_scheduler-stderr.txt"], "last_jobinfo": "{\"job_id\": \"310245\"= , \"wallclock_time_seconds\": 141, \"title\": \"aiida-27613\", \"num_machin= es\": 1, \"job_state\": \"RUNNING\", \"queue_name\": \"bella\", \"num_mpipr= ocs\": 16, \"allocated_machines_raw\": \"b349\", \"submission_time\": {\"da= te\": \"2015-05-04T11:28:38.000000\", \"timezone\": null}, \"job_owner\": \= "merkys\", \"detailedJobinfo\": \"Detailed jobinfo obtained with command 's= acct --format=3DAllocCPUS,Account,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,= Cluster,Comment,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,End,Exi= tCode,GID,Group,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMS= izeNode,MaxVMSizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,NT= asks,Priority,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,St= ate,Submit,Suspended,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsab= le --jobs=3D310245'\\nReturn Code: 0\\n------------------------------------= -------------------------\\nstdout:\\nAllocCPUS|Account|AssocID|AveCPU|AveP= ages|AveRSS|AveVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExitCode|El= apsed|Eligible|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxRS= STask|MaxVMSize|MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|NC= PUS|NNodes|NodeList|NTasks|Priority|Partition|QOSRAW|ReqCPUS|Reserved|ResvC= PU|ResvCPURAW|Start|State|Submit|Suspended|SystemCPU|Timelimit|TotalCPU|UID= |User|UserCPU|\\n16|theos|850|||||bellatrix||00:45:04|2704|0:0|00:02:49|201= 5-05-04T11:28:34|2015-05-04T11:31:27|28:0|10828|theos|310245|aiida-27613|||= |||||||16|1|b349||6867|bella|1|16|00:00:04|00:01:04|64|2015-05-04T11:28:38|= FAILED|2015-05-04T11:28:34|00:00:00|01:24.587|00:30:00|13:17.327|152138|mer= kys|11:52.740|\\n1|theos|850|00:00:00|0|9612K|2089168K|bellatrix||00:02:49|= 169||00:02:49|2015-05-04T11:28:38|2015-05-04T11:31:27|28:0|||310245.batch|b= atch|9612K|b349|0|2089168K|b349|0|00:00:00|b349|0|1|1|b349|1||||1|INVALID|I= NVALID||2015-05-04T11:28:38|FAILED|2015-05-04T11:28:38|00:00:00|00:00.246||= 00:00.333|||00:00.086|\\n1|theos|850|00:04:23|0|91828K|294504K|bellatrix||0= 0:02:48|168||00:02:48|2015-05-04T11:28:39|2015-05-04T11:31:27|0:0|||310245.= 0|pmi_proxy|1371440K|b349|0|4367456K|b349|0|00:07:41|b349|0|1|1|b349|1||||1= |INVALID|INVALID||2015-05-04T11:28:39|COMPLETED|2015-05-04T11:28:39|00:00:0= 0|01:24.340||13:16.993|||11:52.653|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"= 310245\", \"R\", \"None\", \"b349\", \"merkys\", \"1\", \"16\", \"b349\", \= "bella\", \"30:00\", \"2:21\", \"2015-05-04T11:28:38\", \"aiida-27613\"], \= "annotation\": \"None\", \"requested_wallclock_time_seconds\": 1800}", "lin= kname_retrieved": "retrieved", "parser": "quantumespresso.basicpw", "max_wa= llclock_seconds": 1800, "jobresource_params": {"num_machines": 1, "default_= mpiprocs_per_machine": 16}, "remote_workdir": "/scratch/merkys/aiida_run/30= /a8/a17f-a71b-4a43-99df-7041ab619836", "state": "FINISHED", "scheduler_stat= e": "DONE", "retrieve_singlefile_list": [], "scheduler_lastchecktime": "201= 5-05-04T09:31:10.000000", "job_id": "310245"}, "798": {"element": "O", "fil= ename": "O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF", "md5": "31bbd5536f= 35391d6196718e6b64dc28"}, "27608": {"first_line_source_code": 212, "source_= code": "@optional_inline\ndef _get_aiida_structure_ase_inline(cif=3DNone, p= arameters=3DNone):\n \"\"\"\n Creates :py:class:`aiida.orm.data.struc= ture.StructureData` using ASE.\n\n .. note:: unable to correctly import = structures of alloys.\n .. note:: requires ASE module.\n \"\"\"\n = from aiida.orm.data.structure import StructureData\n\n kwargs =3D {}\n = if parameters is not None:\n kwargs =3D parameters.get_dict()\n = return {'structure': StructureData(ase=3Dcif.get_ase(**kwargs))}\n", "sour= ce_file": "# -*- coding: utf-8 -*-\nfrom aiida.orm.data.singlefile import S= inglefileData\nfrom aiida.orm.calculation.inline import optional_inline\n\n= __copyright__ =3D u\"Copyright (c), 2015, ECOLE POLYTECHNIQUE FEDERALE DE L= AUSANNE (Theory and Simulation of Materials (THEOS) and National Centre for= Computational Design and Discovery of Novel Materials (NCCR MARVEL)), Swit= zerland and ROBERT BOSCH LLC, USA. All rights reserved.\"\n__license__ =3D = \"MIT license, see LICENSE.txt file\"\n__version__ =3D \"0.4.1\"\n__contrib= utors__ =3D \"Andrea Cepellotti, Andrius Merkys, Giovanni Pizzi, Nicolas Mo= unet\"\n\nase_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_ad= p_type',\n '_atom_site_thermal_displace_type',\n '_atom_site_= B_iso_or_equiv',\n '_atom_site_U_iso_or_equiv',\n '_atom_site= _B_equiv_geom_mean',\n '_atom_site_U_equiv_geom_mean',\n '_at= om_site_type_symbol',\n ]\n}\n\n\ndef has_pycifrw():\n \"\"\"\n :r= eturn: True if the PyCifRW module can be imported, False otherwise.\n \"= \"\"\n try:\n import CifFile\n except ImportError:\n re= turn False\n return True\n\n\ndef encode_textfield_base64(content, foldw= idth=3D76):\n \"\"\"\n Encodes the contents for CIF textfield in Base= 64 using standard Python\n implementation (``base64.standard_b64encode()= ``).\n\n :param content: a string with contents\n :param foldwidth: m= aximum width of line (default is 76)\n :return: encoded string\n \"\"= \"\n import base64\n\n content =3D base64.standard_b64encode(content)= \n content =3D \"\\n\".join(list(content[i:i + foldwidth]\n = for i in range(0, len(content), foldwidth)))\n return co= ntent\n\n\ndef decode_textfield_base64(content):\n \"\"\"\n Decodes t= he contents for CIF textfield from Base64 using standard\n Python implem= entation (``base64.standard_b64decode()``)\n\n :param content: a string = with contents\n :return: decoded string\n \"\"\"\n import base64\n= \n return base64.standard_b64decode(content)\n\n\ndef encode_textfield_q= uoted_printable(content):\n \"\"\"\n Encodes the contents for CIF tex= tfield in quoted-printable encoding.\n In addition to non-ASCII characte= rs, that are encoded by Python\n function ``quopri.encodestring()``, fol= lowing characters are encoded:\n\n * '``;``', if encountered on the = beginning of the line;\n * '``\\\\t``'\n * '``.``' and '``?``= ', if comprise the entire textfield.\n\n :param content: a string with c= ontents\n :return: encoded string\n \"\"\"\n import re\n import= quopri\n\n content =3D quopri.encodestring(content)\n\n def match2qp= (m):\n prefix =3D ''\n postfix =3D ''\n if 'prefix' in= m.groupdict().keys():\n prefix =3D m.group('prefix')\n i= f 'postfix' in m.groupdict().keys():\n postfix =3D m.group('post= fix')\n h =3D hex(ord(m.group('chr')))[2:].upper()\n if len(h= ) =3D=3D 1:\n h =3D \"0{}\".format(h)\n return \"{}=3D{}{= }\".format(prefix, h, postfix)\n\n content =3D re.sub('^(?P;)', mat= ch2qp, content)\n content =3D re.sub('(?P\\t)', match2qp, content)\= n content =3D re.sub('(?P\\n)(?P;)', match2qp, content)\n = content =3D re.sub('^(?P[\\.\\?])$', match2qp, content)\n return = content\n\n\ndef decode_textfield_quoted_printable(content):\n \"\"\"\n = Decodes the contents for CIF textfield from quoted-printable encoding.\n= \n :param content: a string with contents\n :return: decoded string\n= \"\"\"\n import quopri\n\n return quopri.decodestring(content)\n\= n\ndef encode_textfield_ncr(content):\n \"\"\"\n Encodes the contents= for CIF textfield in Numeric Character Reference.\n Encoded characters:= \n\n * ``\\\\x09``, ``\\\\x0A``, ``\\\\x0D``, ``\\\\x20``--``\\\\x7E= ``;\n * '``;``', if encountered on the beginning of the line;\n = * '``\\\\t``'\n * '``.``' and '``?``', if comprise the entire tex= tfield.\n\n :param content: a string with contents\n :return: encoded= string\n \"\"\"\n import re\n\n def match2ncr(m):\n prefix= =3D ''\n postfix =3D ''\n if 'prefix' in m.groupdict().keys(= ):\n prefix =3D m.group('prefix')\n if 'postfix' in m.gro= updict().keys():\n postfix =3D m.group('postfix')\n retur= n prefix + '&#' + str(ord(m.group('chr'))) + ';' + postfix\n\n content = =3D re.sub('(?P[&\\t])', match2ncr, content)\n content =3D re.sub('= (?P[^\\x09\\x0A\\x0D\\x20-\\x7E])', match2ncr, content)\n content = =3D re.sub('^(?P;)', match2ncr, content)\n content =3D re.sub('(?P<= prefix>\\n)(?P;)', match2ncr, content)\n content =3D re.sub('^(?P[\\.\\?])$', match2ncr, content)\n return content\n\n\ndef decode_tex= tfield_ncr(content):\n \"\"\"\n Decodes the contents for CIF textfiel= d from Numeric Character Reference.\n\n :param content: a string with co= ntents\n :return: decoded string\n \"\"\"\n import re\n\n def m= atch2str(m):\n return chr(int(m.group(1)))\n\n return re.sub('&#(= \\d+);', match2str, content)\n\n\ndef encode_textfield_gzip_base64(content,= **kwargs):\n \"\"\"\n Gzips the given string and encodes it in Base6= 4.\n\n :param content: a string with contents\n :return: encoded stri= ng\n \"\"\"\n from aiida.common.utils import gzip_string\n\n retur= n encode_textfield_base64(gzip_string(content), **kwargs)\n\n\ndef decode_t= extfield_gzip_base64(content):\n \"\"\"\n Decodes the contents for CI= F textfield from Base64 and decompresses\n them with gzip.\n\n :param= content: a string with contents\n :return: decoded string\n \"\"\"\n= from aiida.common.utils import gunzip_string\n\n return gunzip_strin= g(decode_textfield_base64(content))\n\ndef decode_textfield(content,method)= :\n \"\"\"\n Decodes the contents of encoded CIF textfield.\n\n :p= aram content: the content to be decoded\n :param method: method, which w= as used for encoding the contents\n (None, 'base64', 'ncr', 'quoted-= printable', 'gzip+base64')\n :return: decoded content\n :raises Value= Error: if the encoding method is unknown\n \"\"\"\n if method =3D=3D = 'base64':\n content =3D decode_textfield_base64(content)\n elif m= ethod =3D=3D 'quoted-printable':\n content =3D decode_textfield_quot= ed_printable(content)\n elif method =3D=3D 'ncr':\n content =3D d= ecode_textfield_ncr(content)\n elif method =3D=3D 'gzip+base64':\n = content =3D decode_textfield_gzip_base64(content)\n elif method is not= None:\n raise ValueError(\"Unknown content encoding: '{}'\".format(= method))\n\n return content\n\n@optional_inline\ndef _get_aiida_structur= e_ase_inline(cif=3DNone, parameters=3DNone):\n \"\"\"\n Creates :py:c= lass:`aiida.orm.data.structure.StructureData` using ASE.\n\n .. note:: u= nable to correctly import structures of alloys.\n .. note:: requires ASE= module.\n \"\"\"\n from aiida.orm.data.structure import StructureDat= a\n\n kwargs =3D {}\n if parameters is not None:\n kwargs =3D = parameters.get_dict()\n return {'structure': StructureData(ase=3Dcif.get= _ase(**kwargs))}\n\n\n@optional_inline\ndef _get_aiida_structure_pymatgen_i= nline(cif=3DNone, parameters=3DNone):\n \"\"\"\n Creates :py:class:`a= iida.orm.data.structure.StructureData` using\n pymatgen.\n\n .. note:= : requires pymatgen module.\n \"\"\"\n from pymatgen.io.cifio import = CifParser\n from aiida.orm.data.structure import StructureData\n\n kw= args =3D {}\n if parameters is not None:\n kwargs =3D parameters.= get_dict()\n parser =3D CifParser(cif.get_file_abs_path())\n struct = =3D parser.get_structures(**kwargs)[0]\n return {'structure': StructureD= ata(pymatgen_structure=3Dstruct)}\n\n\ndef cif_from_ase(ase, full_occupanci= es=3DFalse, add_fake_biso=3DFalse):\n \"\"\"\n Construct a CIF databl= ock from the ASE structure. The code is taken\n from\n https://wiki.f= ysik.dtu.dk/ase/epydoc/ase.io.cif-pysrc.html#write_cif,\n as the origina= l ASE code contains a bug in printing the\n Hermann-Mauguin symmetry spa= ce group symbol.\n\n :param ase: ASE \"images\"\n :return: array of C= IF datablocks\n \"\"\"\n from numpy import arccos, pi, dot\n from = numpy.linalg import norm\n\n if not isinstance(ase, (list, tuple)):\n = ase =3D [ase]\n\n datablocks =3D []\n for i, atoms in enumerate(= ase):\n datablock =3D dict()\n\n cell =3D atoms.cell\n = a =3D norm(cell[0])\n b =3D norm(cell[1])\n c =3D norm(cell[= 2])\n alpha =3D arccos(dot(cell[1], cell[2]) / (b * c)) * 180. / pi\= n beta =3D arccos(dot(cell[0], cell[2]) / (a * c)) * 180. / pi\n = gamma =3D arccos(dot(cell[0], cell[1]) / (a * b)) * 180. / pi\n\n = datablock['_cell_length_a'] =3D str(a)\n datablock['_cell_length_b= '] =3D str(b)\n datablock['_cell_length_c'] =3D str(c)\n data= block['_cell_angle_alpha'] =3D str(alpha)\n datablock['_cell_angle_b= eta'] =3D str(beta)\n datablock['_cell_angle_gamma'] =3D str(gamma)\= n\n if atoms.pbc.all():\n datablock['_symmetry_space_grou= p_name_H-M'] =3D 'P 1'\n datablock['_symmetry_int_tables_number'= ] =3D str(1)\n datablock['_symmetry_equiv_pos_as_xyz'] =3D ['x, = y, z']\n\n datablock['_atom_site_label'] =3D []\n datablock['= _atom_site_fract_x'] =3D []\n datablock['_atom_site_fract_y'] =3D []= \n datablock['_atom_site_fract_z'] =3D []\n datablock['_atom_= site_type_symbol'] =3D []\n\n if full_occupancies:\n data= block['_atom_site_occupancy'] =3D []\n if add_fake_biso:\n = datablock['_atom_site_thermal_displace_type'] =3D []\n datablo= ck['_atom_site_B_iso_or_equiv'] =3D []\n\n scaled =3D atoms.get_scal= ed_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[sym= bol]))\n datablock['_atom_site_fract_x'].append(str(scaled[i][0]= ))\n datablock['_atom_site_fract_y'].append(str(scaled[i][1]))\n= datablock['_atom_site_fract_z'].append(str(scaled[i][2]))\n = datablock['_atom_site_type_symbol'].append(symbol)\n\n i= f full_occupancies:\n datablock['_atom_site_occupancy'].appe= nd(str(1.0))\n if add_fake_biso:\n datablock['_at= om_site_thermal_displace_type'].append('Biso')\n datablock['= _atom_site_B_iso_or_equiv'].append(str(1.0))\n\n datablocks.append(d= atablock)\n return datablocks\n\n\ndef pycifrw_from_cif(datablocks, loop= s=3Ddict()):\n \"\"\"\n Constructs PyCifRW's CifFile from an array of= CIF datablocks.\n\n :param datablocks: an array of CIF datablocks\n = :param loops: optional list of lists of CIF tag loops.\n :return: CifFil= e\n \"\"\"\n import CifFile\n\n cif =3D CifFile.CifFile()\n nr = =3D 0\n for values in datablocks:\n name =3D str(nr)\n nr = =3D nr + 1\n cif.NewBlock(name)\n datablock =3D cif[name]\n = for loopname in loops.keys():\n loopdata =3D ([[]], [[]])\= n row_size =3D None\n for tag in loops[loopname]:\n = if tag in values:\n tag_values =3D values.= pop(tag)\n if not isinstance(tag_values, list):\n = tag_values =3D [tag_values]\n if row_si= ze is None:\n row_size =3D len(tag_values)\n = elif row_size !=3D len(tag_values):\n ra= ise ValueError(\"Number of values for tag \"\n = \"'{}' is different from \"\n = \"the others in the same \"\n = \"loop\".format(tag))\n loopdata[0][0].append(tag)\n = loopdata[1][0].append(tag_values)\n if row_siz= e is not None and row_size > 0:\n datablock.AddCifItem(loopd= ata)\n for tag in sorted(values.keys()):\n datablock[tag]= =3D values[tag]\n return cif\n\n@optional_inline\ndef refine_inline(nod= e):\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 :py:class:`aiida.orm.data.cif.CifData`\n\n :note: can be use= d as inline calculation.\n \"\"\"\n from aiida.orm.data.structure imp= ort StructureData,ase_refine_cell\n\n if len(node.values.keys()) > 1:\n = raise 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 original_atoms =3D node.get_ase(index=3DNone)\n if len(original_a= toms) > 1:\n raise ValueError(\"CifData seems to contain more than o= ne crystal \"\n \"structure -- such refinement is n= ot supported \"\n \"yet\")\n\n original_atoms = =3D original_atoms[0]\n\n refined_atoms,symmetry =3D ase_refine_cell(ori= ginal_atoms)\n\n cif =3D CifData(ase=3Drefined_atoms)\n cif.values.di= ctionary[name] =3D cif.values.dictionary.pop(str(0))\n\n cif.values[name= ]['_symmetry_space_group_name_H-M'] =3D symmetry['hm']\n cif.values[nam= e]['_symmetry_space_group_name_Hall'] =3D symmetry['hall']\n cif.values[= name]['_symmetry_Int_Tables_number'] =3D symmetry['tables']\n cif.va= lues[name]['_chemical_formula_sum'] =3D \\\n StructureData(ase=3Dref= ined_atoms).get_formula(mode=3D'hill',separator=3D' ')\n\n if '_cell_for= mula_units_Z' in node.values[name].keys():\n old_Z =3D node.values[n= ame]['_cell_formula_units_Z']\n if len(original_atoms) % len(refined= _atoms):\n new_Z =3D old_Z * len(original_atoms) / len(refined_a= toms)\n cif.values[name]['_cell_formula_units_Z'] =3D new_Z\n\n = return {'cif': cif}\n\nclass CifData(SinglefileData):\n \"\"\"\n W= rapper for Crystallographic Interchange File (CIF)\n\n :note: the file (= physical) is held as the authoritative source of\n information, so a= ll conversions are done through the physical file:\n when setting ``= ase`` or ``values``, a physical CIF file is generated\n first, the v= alues are updated from the physical CIF file.\n \"\"\"\n\n @classmeth= od\n def from_md5(cls, md5):\n \"\"\"\n Return a list of a= ll CIF files that match a given MD5 hash.\n \n :note: the has= h has to be stored in a ``_md5`` attribute, otherwise\n the CIF = file will not be found.\n \"\"\"\n queryset =3D cls.query(dba= ttributes__key=3D'md5', dbattributes__tval=3Dmd5)\n return list(quer= yset)\n\n @classmethod\n def get_or_create(cls, filename, use_first= =3DFalse, store_cif=3DTrue):\n \"\"\"\n Pass the same paramet= er of the init; if a file with the same md5\n is found, that CifData= is returned. \n \n :param filename: an absolute filename on = disk\n :param use_first: if False (default), raise an exception if m= ore than \\\n one CIF file is found.\\\n If i= t is True, instead, use the first available CIF file.\n :param bool = store_cif: If false, the CifData objects are not stored in \n = the database. default=3DTrue.\n :return (cif, created): where cif = is the CifData object, and create is either\\\n True if the obje= ct was created, or False if the object was retrieved\\\n from th= e DB.\n \"\"\"\n import aiida.common.utils\n import os= \n from aiida.common.exceptions import ParsingError\n\n if no= t os.path.abspath(filename):\n raise ValueError(\"filename must = be an absolute path\")\n md5 =3D aiida.common.utils.md5_file(filenam= e)\n\n cifs =3D cls.from_md5(md5)\n if len(cifs) =3D=3D 0:\n = if store_cif:\n instance =3D cls(file=3Dfilename)= .store()\n return (instance, True)\n else:\n = instance =3D cls(file=3Dfilename)\n return (insta= nce, True)\n else:\n if len(cifs) > 1:\n i= f use_first:\n return (cifs[0], False)\n = else:\n raise ValueError(\"More than one copy of a CIF f= ile \"\n \"with the same MD5 has been f= ound in \"\n \"the DB. pks=3D{}\".forma= t(\n \",\".join([str(i.pk) for i in cifs])))\n = else:\n return (cifs[0], False)\n\n def _get_aiida_= structure(self, converter=3D'ase', store=3DFalse, **kwargs):\n \"\"\= "\n Creates :py:class:`aiida.orm.data.structure.StructureData`.\n\n = :param converter: specify the converter. Default 'ase'.\n :pa= ram store: If True, intermediate calculation gets stored in the\n = AiiDA database for record. Default False.\n :return: :py:class:`ai= ida.orm.data.structure.StructureData` node.\n \"\"\"\n from a= iida.orm.data.parameter import ParameterData\n import cif # This sa= me module\n\n param =3D ParameterData(dict=3Dkwargs)\n try:\n= conv_f =3D getattr(cif, '_get_aiida_structure_{}_inline'.format= (converter))\n ret_dict =3D conv_f(cif=3Dself, parameters=3Dpara= m, store=3Dstore)\n return ret_dict['structure']\n except= AttributeError:\n raise ValueError(\"No such converter '{}' ava= ilable\".format(converter))\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 se= lf._ase =3D self.get_ase()\n return self._ase\n\n def get_ase(sel= f, **kwargs):\n \"\"\"\n Returns ASE object, representing the= CIF. This function differs\n from the property ``ase`` by the possi= bility to pass the keyworded\n arguments (kwargs) to ase.io.cif.read= _cif().\n\n :note: requires ASE module.\n \"\"\"\n if = not kwargs and self._ase:\n return self.ase\n else:\n = from ase.io.cif import read_cif\n\n return read_cif(self= .get_file_abs_path(), **kwargs)\n\n def set_ase(self, aseatoms):\n = cif =3D cif_from_ase(aseatoms)\n self.values =3D pycifrw_from_cif(= cif, loops=3Dase_loops)\n\n @ase.setter\n def ase(self, aseatoms):\n = self.set_ase(aseatoms)\n\n @property\n def values(self):\n = \"\"\"\n PyCifRW structure, representing the CIF datablocks.\n\n= :note: requires PyCifRW module.\n \"\"\"\n if self._v= alues is None:\n import CifFile\n\n self._values =3D = CifFile.ReadCif(self.get_file_abs_path())\n return self._values\n\n = def set_values(self, values):\n import CifFile\n import te= mpfile\n\n with tempfile.NamedTemporaryFile() as f:\n f.w= rite(values.WriteOut())\n f.flush()\n self.set_file(f= .name)\n\n @values.setter\n def values(self, values):\n self.s= et_values(values)\n\n def __init__(self, **kwargs):\n \"\"\"\n = Initialises an instance of CifData.\n \"\"\"\n self._db_= source_attrs =3D ['db_source',\n 'db_url',\= n 'db_id',\n = 'db_version',\n 'extras',\n = 'url',\n 'source_md5']\n= super(CifData, self).__init__(**kwargs)\n self._values =3D N= one\n self._ase =3D None\n\n def store(self, *args, **kwargs):\n = \"\"\"\n Store the node.\n \"\"\"\n self._set_a= ttr('md5', self.generate_md5())\n return super(CifData, self).store(= *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 file\n = is different from the source, the source has to be deleted.\n = \"\"\"\n super(CifData, self).set_file(filename)\n md5sum =3D= self.generate_md5()\n if self.get_attr('source_md5', '') and self.g= et_attr('source_md5') !=3D md5sum:\n for key in self._db_source_= attrs:\n try:\n self._del_attr(key)\n = except AttributeError:\n pass\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\n @p= roperty\n def source(self):\n \"\"\"\n A dictionary repres= enting the source of a CIF.\n \"\"\"\n source_dict =3D {}\n = for k in self._db_source_attrs:\n source_dict[k] =3D self.= get_attr(k, \"\")\n return source_dict\n\n @source.setter\n de= f source(self, source):\n \"\"\"\n Set the file source descri= ptions.\n :raises ValueError: if unknown data source attribute is fo= und in\n supplied dictionary.\n \"\"\"\n unknown_k= eys =3D []\n for k in source.keys():\n if k in self._db_s= ource_attrs:\n self._set_attr(k, source[k])\n els= e:\n unknown_keys.append(k)\n if unknown_keys:\n = raise ValueError(\"Unknown data source attribute(s) \" +\n = \", \".join(unknown_keys) +\n = \": only \" + \", \".join(self._db_source_attrs) +\n = \" are supported\")\n\n def set_source(self, source):\n \= "\"\"\n Set the file source descriptions.\n \"\"\"\n s= elf.source =3D source\n\n def get_formulae(self, mode=3D'sum'):\n = \"\"\"\n Get the formula.\n \"\"\"\n formula_tag =3D = \"_chemical_formula_{}\".format(mode)\n formulae =3D []\n for= datablock in self.values.keys():\n formula =3D None\n = if formula_tag in self.values[datablock].keys():\n formula= =3D self.values[datablock][formula_tag]\n formulae.append(formu= la)\n return formulae\n\n def generate_md5(self):\n \"\"\"= \n Generate MD5 hash of the file's contents on-the-fly.\n \"\= "\"\n import aiida.common.utils\n from aiida.common.exception= s import ValidationError\n\n abspath =3D self.get_file_abs_path()\n = if not abspath:\n raise ValidationError(\"No valid CIF wa= s passed!\")\n\n return aiida.common.utils.md5_file(abspath)\n\n = def _prepare_cif(self):\n \"\"\"\n Write the given CIF file t= o a string of format CIF.\n \"\"\"\n if self._values: # if v= alues have been changed\n self.values =3D self._values\n = with open(self.get_file_abs_path()) as f:\n return f.read()\n\n = def _prepare_tcod(self, **kwargs):\n \"\"\"\n Write the gi= ven 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 _validate(self):\n \"\"\"\n Valid= ate the structure.\n \"\"\"\n from aiida.common.exceptions im= port ValidationError\n\n super(CifData, self)._validate()\n\n = try:\n attr_md5 =3D self.get_attr('md5')\n except Attrib= uteError:\n raise ValidationError(\"attribute 'md5' not set.\")\= n md5 =3D self.generate_md5()\n if attr_md5 !=3D md5:\n = raise ValidationError(\"Attribute 'md5' says '{}' but '{}' was \"\n = \"parsed instead.\".format(\n = attr_md5, md5))\n", "function_name": "_get_aiida_structure_ase_inline"}, = "27609": {"kinds": [{"symbols": ["Ba"], "weights": [1.0], "mass": 137.33, "= name": "Ba"}, {"symbols": ["Ti"], "mass": 47.88, "weights": [1.0], "name": = "Ti"}, {"symbols": ["O"], "mass": 15.9994, "weights": [1.0], "name": "O"}],= "pbc3": true, "pbc2": true, "pbc1": true, "sites": [{"position": [0.0, 0.0= , 0.0], "kind_name": "Ba"}, {"position": [1.99995, 1.99995, 1.936194], "kin= d_name": "Ti"}, {"position": [1.99995, 1.99995, 0.064272], "kind_name": "O"= }, {"position": [1.99995, 1.26674709448504e-16, 2.068755], "kind_name": "O"= }, {"position": [2.49136327746242e-16, 1.99995, 2.068755], "kind_name": "O"= }], "cell": [[3.9999, 0.0, 0.0], [2.44923236595475e-16, 3.9999, 0.0], [2.45= 970309608746e-16, 2.45970309608746e-16, 4.017]]}, "27611": {"also_bands": t= rue}, "27618": {"array|forces": [11, 5, 3], "array|energy_accuracy": [26], = "array|total_force": [11], "array|stress": [11, 3, 3], "array|energy": [26]= }, "506": {"element": "Ba", "filename": "Ba.pbesol-spn-rrkjus_psl.0.2.3-tot= -pslib030.UPF", "md5": "790e619c8b62cace47857cba76d8beb9"}, "27616": {"kind= s": [{"symbols": ["Ba"], "weights": [1.0], "mass": 137.33, "name": "Ba"}, {= "symbols": ["Ti"], "mass": 47.88, "weights": [1.0], "name": "Ti"}, {"symbol= s": ["O"], "mass": 15.9994, "weights": [1.0], "name": "O"}], "pbc3": true, = "pbc2": true, "pbc1": true, "sites": [{"position": [-1.1841772657317e-09, -= 9.40030152349861e-10, -0.00364257474494416], "kind_name": "Ba"}, {"position= ": [1.99994998110869, 1.99995001281203, 1.86444619065824], "kind_name": "Ti= "}, {"position": [1.99995003864267, 1.99994994534212, 0.176938064048877], "= kind_name": "O"}, {"position": [1.99995001401904, 2.12101001294573e-08, 2.1= 3541178824081], "kind_name": "O"}, {"position": [1.40369800828044e-08, 1.99= 995000317506, 2.13541136574389], "kind_name": "O"}], "cell": [[3.9999, 0.0,= 0.0], [0.0, 3.9999, 0.0], [0.0, 0.0, 4.017]]}, "27612": {"mesh": [2, 2, 2]= , "offset": [0.0, 0.0, 0.0]}, "27610": {"CONTROL": {"wf_collect": true, "ca= lculation": "md", "tprnfor": true, "restart_mode": "from_scratch", "dt": 40= , "nstep": 10, "tstress": true}, "IONS": {"ion_temperature": "not_controlle= d", "pot_extrapolation": "first_order", "wfc_extrapolation": "first_order"}= , "ELECTRONS": {"conv_thr": 1e-09}, "SYSTEM": {"ecutrho": 320.0, "ecutwfc":= 40.0, "nosym": true}}, "27604": {"source": {"db_version": "87343", "db_id"= : "1507756", "url": "http://www.crystallography.net/cod/1507756.cif@87343",= "db_url": "http://www.crystallography.net", "extras": {}, "db_source": "Cr= ystallography Open Database", "source_md5": "c1fccd7831e5aa722e06fb33c25fe1= 52"}, "cif": "#------------------------------------------------------------= ------------------\n#$Date: 2015-05-04 16:13:25 +0300 (Mon, 04 May 2015) $\= n#$Revision: 261 $\n#$URL: file:///home/coder/svn-repositories/cod/cif/1/= 50/77/1507756.cif $\n#-----------------------------------------------------= -------------------------\n#\n# This file is available in the Crystallograp= hy Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data o= n this site have been placed in the public domain by the\n# contributors.\n= l-Shakarchi'\n_publ_section_title\n;\n Three Techniques Used to Produce BaT= iO3 Fine Powder\n;\n_journal_name_full 'Journal of Modern Physics'\n_journa= l_page_first 1420\n_journal_page_last 1428\n_jou= rnal_volume 2\n_journal_year 2011\n_jou= rnal_paper_doi 10.4236/jmp.2011.211175\n_chemical_formula_str= uctural BaTiO3\n_chemical_formula_sum 'Ba O3 Ti'\n_space_gro= up_IT_number 99\n_symmetry_Int_Tables_number 99\n_symmetry_s= pace_group_name_Hall 'P 4 -2'\n_symmetry_space_group_name_H-M 'P 4 m m'\= n_audit_creation_date 2012-06-19\n_audit_creation_method = 'Journal of Modern Physics,'\n_audit_update_record 2012-06-= 19\n_cell_angle_alpha 90.000\n_cell_angle_beta = 90.000\n_cell_angle_gamma 90.000\n_cell_formula_units_Z = 1\n_cell_length_a 3.9999\n_cell_length_b = 3.9999\n_cell_length_c 4.0170\n_cell_volume = 64.269\n_[local]_cod_data_source_file BT.cif\n_[local= ]_cod_data_source_block BaTiO3\n_[local]_cod_cif_authors_sg_Hall P_4_-2\n= _cod_original_cell_volume 64.3\n_cod_database_code 150= 7756\nloop_\n_symmetry_equiv_pos_site_id\n_symmetry_equiv_pos_as_xyz\n1 x,y= ,z\n2 -y,x,z\n3 -x,-y,z\n4 y,-x,z\n5 -x,y,z\n6 x,-y,z\n7 -y,-x,z\n8 y,x,z\n= loop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_fract_x\n_atom_= site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_symmetry= _multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_calc_flag\nba Ba 0.000= 0 0.0000 0.0000 1.000 1 a d\nti Ti 0.5000 0.5000 0.4820 1.000 1 b d\no O 0.= 5000 0.5000 0.0160 1.000 1 b d\no O 0.5000 0.0000 0.5150 1.000 2 c d\nloop_= \n_atom_type_symbol\n_atom_type_radius_bond\nBa 1.200\nTi 1.200\nO 1.200\n"= }, "27605": {"first_line_source_code": 11, "source_code": "@optional_inline= \ndef _get_cif_inline(parameters=3DNone):\n \"\"\"\n Wraps CIF file i= n :py:class:`aiida.orm.data.cif.CifData` instance.\n \"\"\"\n from ai= ida.common.utils import md5_file\n from aiida.orm.data.cif import CifDat= a\n import tempfile\n\n cif =3D parameters.get_dict().pop('cif')\n = source =3D parameters.get_dict().pop('source', {})\n\n with tempfile.Na= medTemporaryFile() as f:\n f.write(cif)\n f.flush()\n = if 'source_md5' not in source.keys() or source['source_md5'] is None:\n = source['source_md5'] =3D md5_file(f.name)\n return {'cif': C= ifData(file=3Df.name, source=3Dsource)}\n", "source_file": "# -*- coding: u= tf-8 -*-\n\n__copyright__ =3D u\"Copyright (c), 2015, ECOLE POLYTECHNIQUE F= EDERALE DE LAUSANNE (Theory and Simulation of Materials (THEOS) and Nationa= l Centre for Computational Design and Discovery of Novel Materials (NCCR MA= RVEL)), Switzerland and ROBERT BOSCH LLC, USA. All rights reserved.\"\n__li= cense__ =3D \"MIT license, see LICENSE.txt file\"\n__version__ =3D \"0.4.1\= "\n__contributors__ =3D \"Andrea Cepellotti, Andrius Merkys, Giovanni Pizzi= , Nicolas Mounet\"\n\nfrom aiida.orm.calculation.inline import optional_inl= ine\n\n\n@optional_inline\ndef _get_cif_inline(parameters=3DNone):\n \"\= "\"\n Wraps CIF file in :py:class:`aiida.orm.data.cif.CifData` instance.= \n \"\"\"\n from aiida.common.utils import md5_file\n from aiida.o= rm.data.cif import CifData\n import tempfile\n\n cif =3D parameters.g= et_dict().pop('cif')\n source =3D parameters.get_dict().pop('source', {}= )\n\n with tempfile.NamedTemporaryFile() as f:\n f.write(cif)\n = f.flush()\n if 'source_md5' not in source.keys() or source['so= urce_md5'] is None:\n source['source_md5'] =3D md5_file(f.name)\= n return {'cif': CifData(file=3Df.name, source=3Dsource)}\n\n\nclass= DbImporter(object):\n \"\"\"\n Base class for database importers.\n = \"\"\"\n\n def query(self, **kwargs):\n \"\"\"\n Method= to query the database.\n\n :param id: database-specific entry ident= ificator\n :param element: element name from periodic table of eleme= nts\n :param number_of_elements: number of different elements\n = :param mineral_name: name of mineral\n :param chemical_name: chem= ical name of substance\n :param formula: chemical formula\n := param volume: volume of the unit cell in cubic angstroms\n :param sp= acegroup: symmetry space group symbol in Hermann-Mauguin\n notat= ion\n :param spacegroup_hall: symmetry space group symbol in Hall\n = notation\n :param a: length of lattice vector in angstrom= s\n :param b: length of lattice vector in angstroms\n :param = c: length of lattice vector in angstroms\n :param alpha: angles betw= een lattice vectors in degrees\n :param beta: angles between lattice= vectors in degrees\n :param gamma: angles between lattice vectors i= n degrees\n :param z: number of the formula units in the unit cell\n= :param measurement_temp: temperature in kelvins at which the\n = unit-cell parameters were measured\n :param measurement_press= ure: pressure in kPa at which the\n unit-cell parameters were me= asured\n :param diffraction_temp: mean temperature in kelvins at whi= ch\n the intensities were measured\n :param diffraction_p= ressure: mean pressure in kPa at which the\n intensities were me= asured\n :param authors: authors of the publication\n :param = journal: name of the journal\n :param title: title of the publicatio= n\n :param year: year of the publication\n :param journal_vol= ume: journal volume of the publication\n :param journal_issue: journ= al issue of the publication\n :param first_page: first page of the p= ublication\n :param last_page: last page of the publication\n = :param doi: digital object identifyer (DOI), refering to the\n = publication\n\n :raises NotImplementedError: if search using given k= eyword is not\n implemented.\n \"\"\"\n raise NotI= mplementedError(\"not implemented in base class\")\n\n def setup_db(self= , **kwargs):\n \"\"\"\n Sets the database parameters. The met= hod should reconnect to the\n database using updated parameters, if = already connected.\n \"\"\"\n raise NotImplementedError(\"not= implemented in base class\")\n\n def get_supported_keywords(self):\n = \"\"\"\n Returns the list of all supported query keywords.\n\n = :return: list of strings\n \"\"\"\n raise NotImplement= edError(\"not implemented in base class\")\n\n\nclass DbSearchResults(objec= t):\n \"\"\"\n Base class for database results.\n\n All classes, i= nheriting this one and overriding ``at()``, are able to\n benefit from h= aving functions ``__iter__``, ``__len__`` and\n ``__getitem__``.\n \"= \"\"\n\n def __init__(self, results):\n self._results =3D results= \n self._entries =3D {}\n\n class DbSearchResultsIterator(object)= :\n \"\"\"\n Iterator for search results\n \"\"\"\n\n = def __init__(self, results, increment=3D1):\n self._resul= ts =3D results\n self._position =3D 0\n self._increme= nt =3D increment\n\n def next(self):\n pos =3D self._posi= tion\n if pos >=3D 0 and pos < len(self._results):\n = self._position =3D self._position + self._increment\n re= turn self._results[pos]\n else:\n raise StopItera= tion()\n\n def __iter__(self):\n \"\"\"\n Instances of\n = :py:class:`aiida.tools.dbimporters.baseclasses.DbSearchResults` can\n= be used as iterators.\n \"\"\"\n return self.DbSearch= ResultsIterator(self)\n\n def __len__(self):\n return len(self.re= sults)\n\n def __getitem__(self, key):\n return self.at(key)\n\n = def fetch_all(self):\n \"\"\"\n Returns all query results = as an array of\n :py:class:`aiida.tools.dbimporters.baseclasses.DbEn= try`.\n \"\"\"\n results =3D []\n for entry in self:\n= results.append(entry)\n return results\n\n def next(s= elf):\n \"\"\"\n Returns the next result of the query (instan= ce of\n :py:class:`aiida.tools.dbimporters.baseclasses.DbEntry`).\n\= n :raise StopIteration: when the end of result array is reached.\n = \"\"\"\n raise NotImplementedError(\"not implemented in base c= lass\")\n\n def at(self, position):\n \"\"\"\n Returns ``p= osition``-th result as\n :py:class:`aiida.tools.dbimporters.baseclas= ses.DbEntry`.\n\n :param position: zero-based index of a result.\n\n= :raise IndexError: if ``position`` is out of bounds.\n \"\"\= "\n if position < 0 | position >=3D len(self._results):\n = raise IndexError(\"index out of bounds\")\n if position not in self= ._entries:\n source_dict =3D self._get_source_dict(self._results= [position])\n url =3D self._get_url(self._results[position])\n = self._entries[position] =3D self._return_class(url, **source_dict= )\n return self._entries[position]\n\n def _get_source_dict(self,= result_dict):\n \"\"\"\n Returns a dictionary, which is pass= ed as kwargs to the created\n DbEntry instance, describing the sourc= e of the entry.\n\n :param result_dict: dictionary, describing an en= try in the results.\n \"\"\"\n raise NotImplementedError(\"no= t implemented in base class\")\n\n def _get_url(self, result_dict):\n = \"\"\"\n Returns an URL of an entry CIF file.\n\n :param= result_dict: dictionary, describing an entry in the results.\n \"\"= \"\n raise NotImplementedError(\"not implemented in base class\")\n\= n\nclass DbEntry(object):\n \"\"\"\n Represents an entry from the str= ucture database (COD, ICSD, ...).\n \"\"\"\n\n def __init__(self, db_= source=3DNone, db_url=3DNone, db_id=3DNone,\n db_version=3D= None, extras=3D{}, url=3DNone):\n \"\"\"\n Sets the basic par= ameters for the database entry:\n\n :param db_source: name of the so= urce database\n :param db_url: URL of the source database\n := param db_id: structure identifyer in the database\n :param db_versio= n: version of the database\n :param extras: a dictionary with some e= xtra parameters\n (e.g. database ID number)\n :param url:= URL of the structure (should be permanent)\n \"\"\"\n self.s= ource =3D {\n 'db_source': db_source,\n 'db_url': db_= url,\n 'db_id': db_id,\n 'db_version': db_version,\n = 'extras': extras,\n 'url': url,\n 'source_= md5': None,\n }\n self._cif =3D None\n\n def __repr__(self= ):\n return \"{}({})\".format(self.__class__.__name__,\n = \",\".join([\"{}=3D{}\".format(k, '\"{}\"'.format(v)\n = if issubclass(v.__class__, basestring)\n = else v)\n = for k, v in self.source.iteritems()]))\n\n @property\n def cif(self):= \n \"\"\"\n Returns raw contents of a CIF file as string.\n = \"\"\"\n if self._cif is None:\n import urllib2\n\n= self._cif =3D urllib2.urlopen(self.source['url']).read()\n = return self._cif\n\n def get_raw_cif(self):\n \"\"\"\n = Returns raw contents of a CIF file as string.\n\n :return: contents = of a file as string\n \"\"\"\n return self.cif\n\n def get= _ase_structure(self):\n \"\"\"\n Returns ASE representation o= f the CIF.\n\n .. note:: To be removed, as it is duplicated in\n = :py:class:`aiida.orm.data.cif.CifData`.\n \"\"\"\n im= port ase.io.cif\n import StringIO\n\n return ase.io.cif.read_= cif(StringIO.StringIO(self.cif))\n\n def get_cif_node(self, store=3DFals= e):\n \"\"\"\n Creates a CIF node, that can be used in AiiDA = workflow.\n\n :return: :py:class:`aiida.orm.data.cif.CifData` object= \n \"\"\"\n from aiida.orm.data.parameter import ParameterDat= a\n import baseclasses # This same module\n\n pd =3D Paramet= erData(dict=3D{'cif': self.cif, 'source': self.source})\n ret_dict = =3D _get_cif_inline(parameters=3Dpd, store=3Dstore)\n return ret_dic= t['cif']\n\n def get_aiida_structure(self):\n \"\"\"\n Ret= urns AiiDA-compatible structure, representing the crystal\n structur= e from the CIF file.\n \"\"\"\n raise NotImplementedError(\"n= ot implemented in base class\")\n\n def get_parsed_cif(self):\n \= "\"\"\n Returns data structure, representing the CIF file. Can be cr= eated\n using PyCIFRW or any other open-source parser.\n\n :r= eturn: list of lists\n \"\"\"\n raise NotImplementedError(\"n= ot implemented in base class\")\n", "function_name": "_get_cif_inline"}, "2= 7606": {"db_version": "87343", "db_id": "1507756", "url": "http://www.cryst= allography.net/cod/1507756.cif@87343", "db_source": "Crystallography Open D= atabase", "db_url": "http://www.crystallography.net", "filename": "tmpLbVhh= C", "extras": {}, "formulae": ["Ba O3 Ti"], "source_md5": "c1fccd7831e5aa72= 2e06fb33c25fe152", "md5": "c1fccd7831e5aa722e06fb33c25fe152"}, "27607": {}}} ; quoted-printable 32 aiida/nodes/ . . ? ? . . 33 aiida/nodes/91/ . . ? ? . . 34 aiida/nodes/91/46/ . . ? ? . . 35 aiida/nodes/91/46/54c2-94fa-4570-9881-6bccd1de54d9/ . . ? ? . . 36 aiida/nodes/91/46/54c2-94fa-4570-9881-6bccd1de54d9/path/ . . ? ? . . 37 aiida/nodes/78/ . . ? ? . . 38 aiida/nodes/78/ca/ . . ? ? . . 39 aiida/nodes/78/ca/175e-84f8-4876-a8dd-9fc7c6e7dcba/ . . ? ? . . 40 aiida/nodes/78/ca/175e-84f8-4876-a8dd-9fc7c6e7dcba/path/ . . ? ? . . 41 aiida/nodes/78/45/ . . ? ? . . 42 aiida/nodes/78/45/aafb-6599-4cd7-9b12-82a977031a44/ . . ? ? . . 43 aiida/nodes/78/45/aafb-6599-4cd7-9b12-82a977031a44/path/ . . ? ? . . 44 aiida/nodes/fe/ . . ? ? . . 45 aiida/nodes/fe/ed/ . . ? ? . . 46 aiida/nodes/fe/ed/33c1-02f3-42d3-ae4c-33a3f649067e/ . . ? ? . . 47 aiida/nodes/fe/ed/33c1-02f3-42d3-ae4c-33a3f649067e/path/ . . ? ? . . 48 aiida/nodes/fe/ed/33c1-02f3-42d3-ae4c-33a3f649067e/path/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF 790e619c8b62cace47857cba76d8beb9 6d2183e22b92694997829047da1fa7cc9821e5d4 ? ? ; Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Author: ADC Generation date: 6Nov2012 Pseudopotential type: USPP Element: Ba Functional: PBESOL Suggested minimum cutoff for wavefunctions: 28. Ry Suggested minimum cutoff for charge density: 166. Ry The Pseudo was generated with a Scalar-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.6000 Valence configuration: nl pn l occ Rcut Rcut US E pseu 5S 1 0 2.00 1.500 1.800 -2.477113 6S 2 0 2.00 1.500 1.800 -0.238612 5P 2 1 6.00 1.500 1.700 -1.377435 6P 3 1 0.00 1.500 1.700 -0.090354 Generation configuration: 5S 1 0 2.00 1.500 1.800 -2.477147 6S 2 0 2.00 1.500 1.800 -0.238618 5P 2 1 6.00 1.500 1.700 -1.377462 6P 3 1 0.00 1.500 1.700 -0.090358 5D 3 2 -2.00 2.000 2.300 0.100000 5D 3 2 -2.00 2.000 2.300 0.300000 Pseudization used: troullier-martins &input title='Ba d', zed=56.0, rel=1, config='[Xe] 5d0.0 6s2 6p0', iswitch=3, dft='PBESOL' / &inputp pseudotype=3, file_pseudopw='Ba.pbesol-spn-rrkjus_psl.0.2.3.UPF', author='ADC', lloc=-1, rcloc=2.6, which_augfun='PSQ', rmatch_augfun=1.5, nlcc=.true., rcore=1.5, tm=.true. / 6 5S 1 0 2.00 0.00 1.50 1.80 0.0 6S 2 0 2.00 0.00 1.50 1.80 0.0 5P 2 1 6.00 0.00 1.50 1.70 0.0 6P 3 1 0.00 0.00 1.50 1.70 0.0 5D 3 2 -2.00 0.10 2.00 2.30 0.0 5D 3 2 -2.00 0.30 2.00 2.30 0.0 1.628360652775922E-005 1.648842908337540E-005 1.669582798958182E-005 1.690583565287953E-005 1.711848488739321E-005 1.733380891999837E-005 1.755184139551319E-005 1.777261638195556E-005 1.799616837586626E-005 1.822253230769919E-005 1.845174354727923E-005 1.868383790932890E-005 1.891885165906447E-005 1.915682151786244E-005 1.939778466899746E-005 1.964177876345211E-005 1.988884192580006E-005 2.013901276016308E-005 2.039233035624299E-005 2.064883429542960E-005 2.090856465698526E-005 2.117156202430737E-005 2.143786749126966E-005 2.170752266864312E-005 2.198056969059787E-005 2.225705122128660E-005 2.253701046151097E-005 2.282049115547187E-005 2.310753759760443E-005 2.339819463949929E-005 2.369250769691056E-005 2.399052275685226E-005 2.429228638478382E-005 2.459784573188602E-005 2.490724854242855E-005 2.522054316123003E-005 2.553777854121204E-005 2.585900425104814E-005 2.618427048290898E-005 2.651362806030512E-005 2.684712844602808E-005 2.718482375019163E-005 2.752676673837411E-005 2.787301083986308E-005 2.822361015600387E-005 2.857861946865293E-005 2.893809424873762E-005 2.930209066492368E-005 2.967066559239168E-005 3.004387662172395E-005 3.042178206790311E-005 3.080444097942397E-005 3.119191314751999E-005 3.158425911550573E-005 3.198154018823696E-005 3.238381844168955E-005 3.279115673265906E-005 3.320361870858216E-005 3.362126881748174E-005 3.404417231803708E-005 3.447239528978052E-005 3.490600464342262E-005 3.534506813130708E-005 3.578965435799713E-005 3.623983279099525E-005 3.669567377159748E-005 3.715724852588445E-005 3.762462917585061E-005 3.809788875067336E-005 3.857710119812419E-005 3.906234139612295E-005 3.955368516443780E-005 4.005120927653220E-005 4.055499147156084E-005 4.106511046651671E-005 4.158164596853061E-005 4.210467868732559E-005 4.263429034782810E-005 4.317056370293756E-005 4.371358254645684E-005 4.426343172618497E-005 4.482019715717497E-005 4.538396583515818E-005 4.595482585013750E-005 4.653286640015176E-005 4.711817780521289E-005 4.771085152141876E-005 4.831098015524334E-005 4.891865747800658E-005 4.953397844052658E-005 5.015703918795558E-005 5.078793707480299E-005 5.142677068014719E-005 5.207363982303871E-005 5.272864557809726E-005 5.339189029130465E-005 5.406347759599670E-005 5.474351242905612E-005 5.543210104730908E-005 5.612935104412822E-005 5.683537136624405E-005 5.755027233076832E-005 5.827416564243122E-005 5.900716441103539E-005 5.974938316912985E-005 6.050093788990556E-005 6.126194600531669E-005 6.203252642442952E-005 6.281279955200229E-005 6.360288730729874E-005 6.440291314313805E-005 6.521300206518471E-005 6.603328065148093E-005 6.686387707222465E-005 6.770492110979656E-005 6.855654417903864E-005 6.941887934778804E-005 7.029206135766935E-005 7.117622664514804E-005 7.207151336284925E-005 7.297806140114405E-005 7.389601241000779E-005 7.482550982115321E-005 7.576669887044179E-005 7.671972662057749E-005 7.768474198408516E-005 7.866189574657867E-005 7.965134059032146E-005 8.065323111808332E-005 8.166772387729773E-005 8.269497738452225E-005 8.373515215020733E-005 8.478841070377638E-005 8.585491761902117E-005 8.693483953981720E-005 8.802834520616163E-005 8.913560548053959E-005 9.025679337462168E-005 9.139208407629735E-005 9.254165497704865E-005 9.370568569966758E-005 9.488435812632278E-005 9.607785642697893E-005 9.728636708817366E-005 9.851007894215663E-005 9.974918319639464E-005 1.010038734634484E-004 1.022743457912247E-004 1.035607986936097E-004 1.048634331814866E-004 1.061824527941445E-004 1.075180636310814E-004 1.088704743842078E-004 1.102398963704554E-004 1.116265435647957E-004 1.130306326336741E-004 1.144523829688640E-004 1.158920167217480E-004 1.173497588380288E-004 1.188258370928781E-004 1.203204821265262E-004 1.218339274803005E-004 1.233664096331166E-004 1.249181680384288E-004 1.264894451616451E-004 1.280804865180125E-004 1.296915407109802E-004 1.313228594710435E-004 1.329746976950775E-004 1.346473134861657E-004 1.363409681939279E-004 1.380559264553584E-004 1.397924562361745E-004 1.415508288726874E-004 1.433313191141993E-004 1.451342051659323E-004 1.469597687325005E-004 1.488082950619252E-004 1.506800729902059E-004 1.525753949864526E-004 1.544945571985827E-004 1.564378594995969E-004 1.584056055344332E-004 1.603981027674128E-004 1.624156625302826E-004 1.644586000708597E-004 1.665272346022915E-004 1.686218893529323E-004 1.707428916168483E-004 1.728905728049588E-004 1.750652684968184E-004 1.772673184930538E-004 1.794970668684569E-004 1.817548620257476E-004 1.840410567500134E-004 1.863560082638304E-004 1.887000782830831E-004 1.910736330734809E-004 1.934770435077884E-004 1.959106851237766E-004 1.983749381828983E-004 2.008701877297083E-004 2.033968236520246E-004 2.059552407418504E-004 2.085458387570617E-004 2.111690224838682E-004 2.138252018000647E-004 2.165147917390732E-004 2.192382125547935E-004 2.219958897872695E-004 2.247882543291785E-004 2.276157424931619E-004 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3.496973828983594E-020 1.863191983244937E-020 9.847284428920052E-021 5.162081860933492E-021 2.683725832589805E-021 1.383601494719232E-021 7.072903113160548E-022 3.584691812583654E-022 1.801052621571731E-022 8.969616744550768E-023 4.427373129704596E-023 2.165680353573108E-023 1.049709698269954E-023 5.041046346116026E-024 2.398270560631082E-024 1.130187265380579E-024 5.275036708964619E-025 2.438208554829388E-025 1.115920577770390E-025 5.056603563440150E-026 2.268261637881293E-026 1.007118933345550E-026 4.425535206159183E-027 1.924383470884876E-027 8.279437914914126E-028 3.523996153933009E-028 1.483667287671900E-028 6.177952838591573E-029 2.543895849839005E-029 1.035713594154928E-029 4.168730414449894E-030 1.658552124746754E-030 6.521571004268614E-031 2.534013520647713E-031 9.728238979985338E-032 3.689455886932991E-032 1.382058925782869E-032 5.112807778014254E-033 1.867638031382898E-033 6.735302470324832E-034 2.397632362275396E-034 8.423609664818634E-035 2.920331814033235E-035 9.988764033288967E-036 3.370258769247271E-036 1.121533124062480E-036 3.680296534452894E-037 1.190690552820585E-037 3.797370440268269E-038 1.193593889350792E-038 3.696922847759352E-039 1.128116584427578E-039 ; . 49 aiida/nodes/53/ . . ? ? . . 50 aiida/nodes/53/49/ . . ? ? . . 51 aiida/nodes/53/49/2115-a0d9-49f8-99d3-a2f580d97674/ . . ? ? . . 52 aiida/nodes/53/49/2115-a0d9-49f8-99d3-a2f580d97674/path/ . . ? ? . . 53 aiida/nodes/30/ . . ? ? . . 54 aiida/nodes/30/a8/ . . ? ? . . 55 aiida/nodes/30/a8/a17f-a71b-4a43-99df-7041ab619836/ . . ? ? . . 56 aiida/nodes/30/a8/a17f-a71b-4a43-99df-7041ab619836/raw_input/ . . ? ? . . 57 aiida/nodes/30/a8/a17f-a71b-4a43-99df-7041ab619836/raw_input/out/ . . ? ? . . 58 aiida/nodes/30/a8/a17f-a71b-4a43-99df-7041ab619836/raw_input/_aiidasubmit.sh 1f6b491e39a6e729924d440429adc6b7 96be5327c208ae113f40b4ddca9492307e4c74fe ? ? ;#!/bin/bash module load intelmpi/4.1.3 module load intel/14.0.1 intelmpi/4.1.3 fftw/3.3.4/intel-14.0.1 'mpirun' '-np' '16' '/home/merkys/src/espresso-5.1/bin/pw.x' '-in' 'aiida.in' > 'aiida.out' ; . 59 aiida/nodes/30/a8/a17f-a71b-4a43-99df-7041ab619836/raw_input/aiida.in 674881dce3f81b7888d12c1460663558 882ef50f1e43b9b536e0f279c30499e5f42fb550 ? ? ;&CONTROL calculation = 'md' dt = 40 nstep = 10 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' tprnfor = .true. tstress = .true. verbosity = 'high' wf_collect = .true. / &SYSTEM ecutrho = 3.2000000000d+02 ecutwfc = 4.0000000000d+01 ibrav = 0 nat = 5 nosym = .true. ntyp = 3 / &ELECTRONS conv_thr = 1.0000000000d-09 / &IONS ion_temperature = 'not_controlled' pot_extrapolation = 'first_order' wfc_extrapolation = 'first_order' / ATOMIC_SPECIES Ba 137.33 Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF O 15.9994 O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF Ti 47.88 Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF ATOMIC_POSITIONS angstrom Ba 0.0000000000 0.0000000000 0.0000000000 Ti 1.9999500000 1.9999500000 1.9361940000 O 1.9999500000 1.9999500000 0.0642720000 O 1.9999500000 0.0000000000 2.0687550000 O 0.0000000000 1.9999500000 2.0687550000 K_POINTS automatic 2 2 2 0 0 0 CELL_PARAMETERS angstrom 3.9999000000 0.0000000000 0.0000000000 0.0000000000 3.9999000000 0.0000000000 0.0000000000 0.0000000000 4.0170000000 ; . 60 aiida/nodes/30/a8/a17f-a71b-4a43-99df-7041ab619836/raw_input/pseudo/ . . ? ? . . 61 aiida/nodes/30/a8/a17f-a71b-4a43-99df-7041ab619836/raw_input/.aiida/ . . ? ? . . 62 aiida/nodes/30/a8/a17f-a71b-4a43-99df-7041ab619836/raw_input/.aiida/job_tmpl.json 011e9a3ebcc3b7619ac1b49a28727b29 95a9d72ccc159e8c44d2178b69e1dc222fe0bfc4 ? ? '{"import_sys_environment": true, "join_files": null, "prepend_text": "module load intelmpi/4.1.3\n\nmodule load intel/14.0.1 intelmpi/4.1.3 fftw/3.3.4/intel-14.0.1", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["mpirun", "-np", "16", "/home/merkys/src/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 16}, "rerunnable": false, "job_name": "aiida-27613", "stdin_name": null}' . 63 aiida/nodes/30/a8/a17f-a71b-4a43-99df-7041ab619836/raw_input/.aiida/calcinfo.json a90c857d9e3489ed72170c359d5ae5e7 0667bb158d3eece1ad0eba44b1a59e41fccf6dae ? ? '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", ["./out/aiida.save/K*[0-9]/eigenval*.xml", ".", 2], "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/merkys/.aiida/repository/repository/node/fe/ed/33c1-02f3-42d3-ae4c-33a3f649067e/path/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF", "./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF"], ["/home/merkys/.aiida/repository/repository/node/67/55/cd4a-b80b-4945-9ee4-1ca8363dea92/path/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF", "./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF"], ["/home/merkys/.aiida/repository/repository/node/c1/ee/e978-914b-4725-bcba-18d13244506f/path/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF", "./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-in", "aiida.in"], "uuid": "30a8a17f-a71b-4a43-99df-7041ab619836"}' . 64 aiida/nodes/30/a8/a17f-a71b-4a43-99df-7041ab619836/path/ . . ? ? . . 65 aiida/nodes/f7/ . . ? ? . . 66 aiida/nodes/f7/a3/ . . ? ? . . 67 aiida/nodes/f7/a3/3789-f50f-4215-b7cc-20de136f4e3e/ . . ? ? . . 68 aiida/nodes/f7/a3/3789-f50f-4215-b7cc-20de136f4e3e/path/ . . ? ? . . 69 aiida/nodes/67/ . . ? ? . . 70 aiida/nodes/67/55/ . . ? ? . . 71 aiida/nodes/67/55/cd4a-b80b-4945-9ee4-1ca8363dea92/ . . ? ? . . 72 aiida/nodes/67/55/cd4a-b80b-4945-9ee4-1ca8363dea92/path/ . . ? ? . . 73 aiida/nodes/67/55/cd4a-b80b-4945-9ee4-1ca8363dea92/path/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF 6a305aeff5ac06e76187d8ed020ead45 13a02b49d165a7420720302087e1a91d19d4e55e ? ? ; Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Author: ADC Generation date: 6Nov2012 Pseudopotential type: USPP Element: Ti Functional: PBESOL Suggested minimum cutoff for wavefunctions: 46. Ry Suggested minimum cutoff for charge density: 568. Ry The Pseudo was generated with a Scalar-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.0000 Valence configuration: nl pn l occ Rcut Rcut US E pseu 3S 1 0 2.00 1.100 1.500 -4.590012 4S 2 0 2.00 1.100 1.500 -0.329047 3P 2 1 6.00 1.400 1.500 -2.849875 3D 3 2 2.00 1.400 1.700 -0.314207 Generation configuration: 3S 1 0 2.00 1.100 1.500 -4.590048 4S 2 0 2.00 1.100 1.500 -0.329052 3P 2 1 6.00 1.400 1.500 -2.849907 4P 3 1 0.00 0.900 1.800 3.300000 3D 3 2 2.00 1.400 1.700 -0.314229 3D 3 2 -2.00 1.400 1.700 0.300000 Pseudization used: troullier-martins &input title='Ti d', zed=22.0, rel=1, config='[Ar] 3d2.0 4s2 4p0', iswitch=3, dft='PBESOL' / &inputp pseudotype=3, file_pseudopw='Ti.pbesol-spn-rrkjus_psl.0.2.3.UPF', author='ADC', lloc=-1, rcloc=2.0, which_augfun='PSQ', rmatch_augfun=0.8, nlcc=.true., rcore=1.5, tm=.true. / 6 3S 1 0 2.00 0.00 1.10 1.50 0.0 4S 2 0 2.00 0.00 1.10 1.50 0.0 3P 2 1 6.00 0.00 1.40 1.50 0.0 4P 3 1 0.00 3.30 0.90 1.80 0.0 3D 3 2 2.00 0.00 1.40 1.70 0.0 3D 3 2 -2.00 0.30 1.40 1.70 0.0 4.144918025247801E-005 4.197054675768283E-005 4.249847124620828E-005 4.303303620732972E-005 4.357432516790999E-005 4.412242270545040E-005 4.467741446130630E-005 4.523938715406870E-005 4.580842859311411E-005 4.638462769232521E-005 4.696807448398350E-005 4.755886013283720E-005 4.815707695034592E-005 4.876281840910440E-005 4.937617915744808E-005 4.999725503424174E-005 5.062614308385469E-005 5.126294157132420E-005 5.190774999770943E-005 5.256066911563899E-005 5.322180094505338E-005 5.389124878914604E-005 5.456911725050459E-005 5.525551224745521E-005 5.595054103061277E-005 5.665431219963862E-005 5.736693572020975E-005 5.808852294120111E-005 5.881918661208400E-005 5.955904090054364E-005 6.030820141031780E-005 6.106678519926031E-005 6.183491079763153E-005 6.261269822661895E-005 6.340026901709085E-005 6.419774622858552E-005 6.500525446853975E-005 6.582291991175889E-005 6.665087032013196E-005 6.748923506259485E-005 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1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 96 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 97 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/K00001/ . . ? ? . . 98 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/K00001/eigenval.xml a56bb23a64b2741d0bc6bb0b5f0d5875 e38019f9686ac6fb0cc4958f11d2ad763c031536 ? ? ; -1.681750455828523E+000 -8.214948748966836E-001 -8.123838532528672E-001 -8.123838363591711E-001 -5.368882516540310E-001 -2.438714897467985E-001 -2.186930583327621E-001 -2.084217191686162E-001 7.346157359756947E-003 7.346169177506905E-003 9.887634813200732E-003 2.921419608737317E-001 2.921508779985568E-001 2.921509847302804E-001 3.056968849622674E-001 3.056968948803274E-001 3.348867762620874E-001 3.500931488102100E-001 3.645817695126614E-001 3.645818949262677E-001 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 99 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/_scheduler-stderr.txt c9f260497bb17b672381cbebd1151abb 909b587bedc23769356434ad00f33869677d4d6e ? ? ;forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000079094D io_files_mp_check 159 io_files.f90 pw.x 00000000008A7208 xml_io_base_mp_cr 81 xml_io_base.f90 pw.x 00000000004D6600 io_rho_xml_mp_wri 210 io_rho_xml.f90 pw.x 0000000000483AB0 electrons_scf_ 760 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 15, file "Unknown" Image PC Routine Line Source pw.x 0000000000AFA4DE Unknown Unknown Unknown pw.x 0000000000AF8F76 Unknown Unknown Unknown pw.x 0000000000A9DDF2 Unknown Unknown Unknown pw.x 0000000000A366EB Unknown Unknown Unknown pw.x 0000000000A35C52 Unknown Unknown Unknown pw.x 0000000000A2D413 Unknown Unknown Unknown pw.x 000000000062A212 buffers_mp_close_ 620 buffers.f90 pw.x 0000000000598115 scf_mp_close_mix_ 442 scf_mod.f90 pw.x 0000000000483ACD electrons_scf_ 765 electrons.f90 pw.x 000000000048171E electrons_ 133 electrons.f90 pw.x 0000000000406EEC run_pwscf_ 90 run_pwscf.f90 pw.x 0000000000406D59 MAIN__ 30 pwscf.f90 pw.x 0000000000406CCC Unknown Unknown Unknown libc.so.6 00000035D001ED5D Unknown Unknown Unknown pw.x 0000000000406BC9 Unknown Unknown Unknown ; . 100 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/K00006/ . . ? ? . . 101 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/K00006/eigenval.xml bc5a93aee720c3abb2b9ff126a9b450c 166a8d19546d829acfae0c68b17e06016f301b7d ? ? ; -1.681673468143786E+000 -8.233134294206299E-001 -8.142152009629555E-001 -8.122298744175298E-001 -5.297509031530239E-001 -2.260148208783545E-001 -2.207648632947290E-001 -2.087242210524081E-001 3.642711122620990E-003 9.341183245028563E-003 2.138298076176050E-002 2.178291546037479E-001 2.190704115618171E-001 2.419598257520147E-001 2.520931789789087E-001 2.833330221206534E-001 3.167558583339867E-001 3.464379306908590E-001 3.495662507934434E-001 3.649078128885636E-001 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 102 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/K00004/ . . ? ? . . 103 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/K00004/eigenval.xml 002bb3df63eb78119316b4b686b2319f 261774f5a327f94b2b49103755d87cfa4cbbab57 ? ? ; -1.681673468165523E+000 -8.233134294613382E-001 -8.142151932693629E-001 -8.122298800422221E-001 -5.297509029849901E-001 -2.260148373399123E-001 -2.207651409133339E-001 -2.087239452595209E-001 3.642690907867564E-003 9.341199448050001E-003 2.138298957359402E-002 2.178292373601182E-001 2.190704453894296E-001 2.419600250166279E-001 2.520931756507064E-001 2.833332181602898E-001 3.167555974112807E-001 3.464376717889804E-001 3.495660024554933E-001 3.649079813005531E-001 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 104 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/aiida.out a9f7670e17bec65ea10e623513ea0e0a b7dbb687916cb940b9b8f6528de2a9325da73c0b ? ? ; Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors Reading input from aiida.in Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors Reading input from aiida.in Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 This program is part of the open-source Quantum ESPRESSO suite 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 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors Reading input from aiida.in 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 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Program PWSCF v.5.1 starts on 4May2015 at 11:28:40 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 Parallel version (MPI), running on 1 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 Sum 1457 725 221 41963 14803 2533 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) ( 0 1 0 ) ( 0 0 1 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_1 (1) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) nstep = 10 celldm(1)= 7.558716 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Subspace diagonalization in iterative solution of the eigenvalue problem: Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 a serial algorithm will be used celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1457 725 221 41963 14803 2533 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) bravais-lattice index = 0 lattice parameter (alat) = 7.5587 a.u. unit-cell volume = 433.7073 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBESOL ( 1 4 10 8 0) nstep = 10 celldm(1)= 7.558716 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 1.004275 ) 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 0.995743 ) PseudoPot. # 1 for Ba read from file: ./pseudo/Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 790e619c8b62cace47857cba76d8beb9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1251 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: ./pseudo/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF MD5 check sum: 31bbd5536f35391d6196718e6b64dc28 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: ./pseudo/Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF MD5 check sum: 6a305aeff5ac06e76187d8ed020ead45 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.33000 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.88000 Ti( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) point group C_1 (1) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4840606 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160684 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5172017 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5172017 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4978715), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4978715), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.4978715), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.4978715), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 Dense grid: 41963 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14803 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 1856, 20) NL pseudopotentials 1.70 Mb ( 1856, 60) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.32 Mb ( 41963) G-vector shells 0.02 Mb ( 2557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 1856, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 11.12 Mb ( 91125, 8) Check: negative/imaginary core charge= -0.000038 0.000000 Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms Check: negative/imaginary core charge= -0.000038 0.000000 Initial potential from superposition of free atoms starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 starting charge 39.98294, renormalised to 40.00000 Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs Starting wfc are 30 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation total cpu time spent up to now is 3.5 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation total cpu time spent up to now is 3.7 secs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb per-process dynamical memory: 55.6 Mb total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb total cpu time spent up to now is 3.6 secs Self-consistent Calculation per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 iteration # 1 ecut= 40.00 Ry beta=0.70 iteration # 1 ecut= 40.00 Ry beta=0.70 iteration # 1 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb total cpu time spent up to now is 3.8 secs per-process dynamical memory: 55.6 Mb Davidson diagonalization with overlap Davidson diagonalization with overlap Davidson diagonalization with overlap Self-consistent Calculation Davidson diagonalization with overlap iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation Davidson diagonalization with overlap total cpu time spent up to now is 3.6 secs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation per-process dynamical memory: 55.6 Mb iteration # 1 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 3.6 secs Davidson diagonalization with overlap per-process dynamical memory: 55.6 Mb total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation Self-consistent Calculation total cpu time spent up to now is 3.6 secs iteration # 1 ecut= 40.00 Ry beta=0.70 per-process dynamical memory: 55.6 Mb iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation Davidson diagonalization with overlap Davidson diagonalization with overlap iteration # 1 ecut= 40.00 Ry beta=0.70 Self-consistent Calculation Davidson diagonalization with overlap iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 3.6 secs Davidson diagonalization with overlap per-process dynamical memory: 55.6 Mb total cpu time spent up to now is 3.6 secs per-process dynamical memory: 55.6 Mb Davidson diagonalization with overlap Self-consistent Calculation Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 4.9 secs total cpu time spent up to now is 5.1 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry total energy = -270.93775500 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry total cpu time spent up to now is 4.8 secs iteration # 2 ecut= 40.00 Ry beta=0.70 total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 4.9 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 4.9 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 4.8 secs total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry total energy = -270.93775500 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry Davidson diagonalization with overlap iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 4.8 secs total energy = -270.93775500 Ry Harris-Foulkes estimate = -272.47360590 Ry estimated scf accuracy < 1.91525370 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 ethr = 4.79E-03, avg # of iterations = 5.8 total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.7 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Davidson diagonalization with overlap Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry total cpu time spent up to now is 6.6 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 6.5 secs total energy = -267.66594024 Ry Harris-Foulkes estimate = -274.83141136 Ry estimated scf accuracy < 31.48561787 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 ethr = 4.79E-03, avg # of iterations = 6.9 total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.4 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 8.1 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 8.2 secs total energy = -271.81661158 Ry Harris-Foulkes estimate = -272.04217181 Ry estimated scf accuracy < 0.68222620 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 ethr = 1.71E-03, avg # of iterations = 2.6 total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.3 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.3 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.6 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 9.3 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Davidson diagonalization with overlap Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 9.4 secs total cpu time spent up to now is 9.4 secs total energy = -271.93844208 Ry Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry total energy = -271.93844208 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Harris-Foulkes estimate = -271.99089741 Ry estimated scf accuracy < 0.37399105 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 ethr = 9.35E-04, avg # of iterations = 2.6 total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.5 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.5 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.8 secs total energy = -272.03675691 Ry total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.5 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.7 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 10.6 secs total energy = -272.03675691 Ry Harris-Foulkes estimate = -272.07193037 Ry estimated scf accuracy < 0.28958753 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 ethr = 7.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.7 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.7 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 12.0 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.7 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry total cpu time spent up to now is 11.7 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.9 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 11.8 secs total energy = -272.00296403 Ry Harris-Foulkes estimate = -272.04444678 Ry estimated scf accuracy < 0.17467495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 ethr = 4.37E-04, avg # of iterations = 3.6 total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 13.3 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.0 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.2 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 13.1 secs total energy = -272.02191023 Ry Harris-Foulkes estimate = -272.02836558 Ry estimated scf accuracy < 0.01758103 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 ethr = 4.40E-05, avg # of iterations = 4.1 total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.3 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.6 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.4 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.5 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.5 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.5 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 14.5 secs total energy = -272.02682874 Ry Harris-Foulkes estimate = -272.02730957 Ry estimated scf accuracy < 0.00229258 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 ethr = 5.73E-06, avg # of iterations = 2.5 total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.7 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 15.9 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.7 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.6 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.7 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.7 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.7 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.8 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.8 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 15.8 secs total energy = -272.02650342 Ry Harris-Foulkes estimate = -272.02702225 Ry estimated scf accuracy < 0.00126589 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 ethr = 3.16E-06, avg # of iterations = 4.0 total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 16.9 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 16.9 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.2 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.0 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.1 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.1 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.1 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 17.2 secs total energy = -272.02682949 Ry Harris-Foulkes estimate = -272.02685508 Ry estimated scf accuracy < 0.00016773 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 ethr = 4.19E-07, avg # of iterations = 1.9 total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.1 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.1 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.4 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.3 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.2 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.3 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.3 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.3 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 18.4 secs total energy = -272.02679380 Ry Harris-Foulkes estimate = -272.02683748 Ry estimated scf accuracy < 0.00010360 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 ethr = 2.59E-07, avg # of iterations = 4.0 total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.6 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.8 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.5 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.6 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.6 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.6 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.6 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.7 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.7 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 19.7 secs total energy = -272.02682470 Ry Harris-Foulkes estimate = -272.02683054 Ry estimated scf accuracy < 0.00002443 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 ethr = 6.11E-08, avg # of iterations = 2.4 total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.6 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.8 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 21.0 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.7 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.8 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.8 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.8 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.9 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.9 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.9 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 20.9 secs total energy = -272.02682382 Ry Harris-Foulkes estimate = -272.02682596 Ry estimated scf accuracy < 0.00000924 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 ethr = 2.31E-08, avg # of iterations = 4.0 total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.1 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.3 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.0 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.1 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.1 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.1 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.1 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.2 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.2 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.3 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 22.3 secs total energy = -272.02682640 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 ethr = 8.11E-10, avg # of iterations = 3.2 total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.2 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.4 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.6 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.3 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.4 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.4 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.4 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.5 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.5 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.6 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 23.5 secs total energy = -272.02682642 Ry Harris-Foulkes estimate = -272.02682646 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 ethr = 8.05E-10, avg # of iterations = 1.5 total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.4 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.4 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.8 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.5 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.6 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.6 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.6 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.7 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.7 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 24.7 secs total energy = -272.02682638 Ry Harris-Foulkes estimate = -272.02682643 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 ethr = 4.83E-10, avg # of iterations = 3.5 total cpu time spent up to now is 25.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 25.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 ethr = 3.12E-11, avg # of iterations = 3.4 total cpu time spent up to now is 27.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 26.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 27.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 ethr = 1.94E-11, avg # of iterations = 3.9 total cpu time spent up to now is 28.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.3 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.5 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.5 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 28.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 ethr = 1.94E-11, avg # of iterations = 3.1 total cpu time spent up to now is 29.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.5 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.4 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.5 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.5 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 29.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 ethr = 1.01E-11, avg # of iterations = 2.5 total cpu time spent up to now is 30.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.6 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.7 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 total cpu time spent up to now is 30.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap Davidson diagonalization with overlap total cpu time spent up to now is 30.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 30.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 ethr = 6.50E-12, avg # of iterations = 2.4 total cpu time spent up to now is 31.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.8 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 31.9 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.0 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.1 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 32.2 secs total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 ethr = 2.64E-12, avg # of iterations = 3.4 total cpu time spent up to now is 33.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations Forces acting on atoms (Ry/au): total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations total cpu time spent up to now is 33.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2562 -22.6050 -22.5943 -22.5943 -14.5484 -6.5526 -5.8924 -5.8059 0.2774 0.2774 0.2847 7.9346 7.9346 7.9382 8.9933 8.9933 9.1395 9.9771 9.9960 9.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2552 -22.6553 -22.5923 -22.5923 -14.4306 -6.7485 -5.7696 -5.6460 0.4424 0.4424 0.7332 6.1520 7.4439 7.4439 8.2511 8.2511 8.3005 8.3271 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1459 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5643 9.3991 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2552 -22.6461 -22.6028 -22.5923 -14.4264 -6.8072 -5.8329 -5.5174 0.4544 0.4574 0.7015 6.2485 7.4112 7.4806 8.0236 8.3330 8.4182 8.5424 9.2750 9.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2542 -22.6517 -22.6428 -22.5904 -14.3517 -6.1460 -5.8870 -5.7640 0.2339 0.2748 0.6625 5.9106 6.1012 6.3931 7.3454 7.5540 8.5642 9.3990 9.4254 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2541 -22.6427 -22.6427 -22.6008 -14.3481 -6.2618 -5.7640 -5.7640 0.2333 0.2333 0.6684 5.9121 6.1682 6.4202 7.5148 7.5148 8.5263 9.2718 9.2718 10.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2532 -22.6492 -22.6403 -22.6403 -14.2828 -5.7105 -5.5811 -5.5811 -0.4629 -0.4629 -0.4280 5.7333 6.3945 6.4362 7.7870 7.7870 7.8433 10.2026 10.2026 10.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3258 ! total energy = -272.02682641 Ry Harris-Foulkes estimate = -272.02682641 Ry estimated scf accuracy < 1.7E-10 Ry convergence has been achieved in 23 iterations atom 1 type 1 force = -0.00000003 -0.00000005 -0.00800292 atom 2 type 3 force = -0.00000004 0.00000015 -0.07876939 atom 3 type 2 force = 0.00000003 -0.00000005 0.04891572 atom 4 type 2 force = 0.00000003 -0.00000000 0.01892818 atom 5 type 2 force = 0.00000001 -0.00000005 0.01892842 The non-local contrib. to forces atom 1 type 1 force = 0.00000004 -0.00000002 0.01420271 atom 2 type 3 force = -0.00000018 0.00000026 -0.00650158 atom 3 type 2 force = 0.00000004 0.00000001 0.25832054 atom 4 type 2 force = -0.00000003 -0.00000014 -0.11567898 atom 5 type 2 force = -0.00000001 0.00000003 -0.11567822 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.06748185 atom 2 type 3 force = -0.00000000 -0.00000000 1.45502687 atom 3 type 2 force = -0.00000000 -0.00000000 -2.80778233 atom 4 type 2 force = -0.00000000 0.00000000 0.64263680 atom 5 type 2 force = 0.00000000 -0.00000000 0.64263680 The local contribution to forces atom 1 type 1 force = 0.00000004 -0.00000015 -0.09026376 atom 2 type 3 force = -0.00000043 0.00000055 -1.52746594 atom 3 type 2 force = -0.00000037 0.00000020 2.60126025 atom 4 type 2 force = -0.00000015 -0.00000023 -0.50998372 atom 5 type 2 force = 0.00000051 0.00000001 -0.50998486 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00039957 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000017 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00306555 atom 4 type 2 force = 0.00000000 0.00000001 0.00178143 atom 5 type 2 force = 0.00000000 -0.00000000 0.00178139 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000012 0.00000014 0.00000120 atom 2 type 3 force = 0.00000057 -0.00000065 -0.00000407 atom 3 type 2 force = 0.00000034 -0.00000025 0.00000731 atom 4 type 2 force = 0.00000020 0.00000038 -0.00000285 atom 5 type 2 force = -0.00000050 -0.00000007 -0.00000220 Total force = 0.096840 Total SCF correction = 0.000009 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -30.31 -0.00026482 -0.00000000 -0.00000000 -38.96 -0.00 -0.00 -0.00000000 -0.00026482 -0.00000000 -0.00 -38.96 -0.00 -0.00000000 -0.00000000 -0.00008850 -0.00 -0.00 -13.02 kinetic stress (kbar) 24035.37 0.00 0.00 0.00 24035.37 0.00 0.00 0.00 24130.81 local stress (kbar) -2261.59 -0.00 -0.00 -0.00 -2261.59 -0.00 -0.00 -0.00 -2597.88 nonloc. stress (kbar) 4.08 -0.00 -0.00 -0.00 4.07 -0.00 -0.00 -0.00 -24.57 hartree stress (kbar) 6761.24 0.00 0.00 0.00 6761.24 0.00 0.00 0.00 6823.22 exc-cor stress (kbar) -1990.08 0.00 0.00 0.00 -1990.08 0.00 0.00 0.00 -1989.30 corecor stress (kbar) -3109.53 0.00 -0.00 0.00 -3109.53 0.00 -0.00 0.00 -3110.21 ewald stress (kbar) -23478.44 -0.00 -0.00 -0.00 -23478.44 -0.00 -0.00 -0.00 -23245.10 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 Molecular Dynamics Calculation mass Ba = 137.33 mass O = 16.00 mass Ti = 47.88 Time step = 40.00 a.u., 1.9351 femto-seconds Entering Dynamics: iteration = 1 time = 0.0019 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000000 -0.000000000 -0.000027067 Ti 1.999950000 1.999950001 1.935429875 O 1.999950001 1.999949999 0.065692057 O 1.999950001 -0.000000000 2.069304498 O 0.000000000 1.999949999 2.069304505 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -272.02682641 Ry Ions kinetic stress = 0.00 (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 37.6 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.4 total cpu time spent up to now is 39.5 secs total energy = -272.02710729 Ry Harris-Foulkes estimate = -272.02711112 Ry estimated scf accuracy < 0.00000516 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 4.8 total cpu time spent up to now is 40.7 secs total energy = -272.02710568 Ry Harris-Foulkes estimate = -272.02711405 Ry estimated scf accuracy < 0.00002429 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 4.8 total cpu time spent up to now is 41.9 secs total energy = -272.02710975 Ry Harris-Foulkes estimate = -272.02710986 Ry estimated scf accuracy < 0.00000032 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 43.0 secs total energy = -272.02710981 Ry Harris-Foulkes estimate = -272.02710982 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-11, avg # of iterations = 4.0 total cpu time spent up to now is 44.2 secs total energy = -272.02710981 Ry Harris-Foulkes estimate = -272.02710982 Ry estimated scf accuracy < 9.7E-09 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 4.1 total cpu time spent up to now is 45.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2501 -22.6004 -22.5885 -22.5885 -14.5491 -6.5532 -5.8940 -5.8048 0.2765 0.2765 0.2844 7.9349 7.9349 7.9383 8.9875 8.9875 9.1392 9.9723 9.9934 9.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2491 -22.6508 -22.5865 -22.5865 -14.4313 -6.7476 -5.7685 -5.6492 0.4414 0.4414 0.7330 6.1503 7.4442 7.4442 8.2467 8.2467 8.3000 8.3283 9.6217 9.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2491 -22.6404 -22.5983 -22.5865 -14.4271 -6.8084 -5.8338 -5.5166 0.4535 0.4571 0.7005 6.2507 7.4098 7.4819 8.0168 8.3337 8.4199 8.5461 9.2685 9.4354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2481 -22.6472 -22.6370 -22.5846 -14.3525 -6.1450 -5.8899 -5.7632 0.2324 0.2745 0.6616 5.9115 6.0999 6.3947 7.3412 7.5555 8.5647 9.3992 9.4261 10.1232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2491 -22.6404 -22.5983 -22.5865 -14.4271 -6.8084 -5.8338 -5.5166 0.4535 0.4571 0.7005 6.2507 7.4098 7.4819 8.0168 8.3337 8.4199 8.5461 9.2685 9.4354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2481 -22.6472 -22.6370 -22.5846 -14.3525 -6.1450 -5.8899 -5.7632 0.2324 0.2745 0.6616 5.9115 6.0999 6.3947 7.3412 7.5555 8.5647 9.3992 9.4261 10.1232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2480 -22.6370 -22.6370 -22.5963 -14.3488 -6.2649 -5.7633 -5.7633 0.2324 0.2324 0.6679 5.9132 6.1697 6.4234 7.5149 7.5149 8.5259 9.2679 9.2679 10.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2471 -22.6447 -22.6346 -22.6346 -14.2836 -5.7137 -5.5804 -5.5804 -0.4638 -0.4638 -0.4282 5.7341 6.3951 6.4394 7.7855 7.7855 7.8450 10.2004 10.2004 10.3265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3265 ! total energy = -272.02710981 Ry Harris-Foulkes estimate = -272.02710981 Ry estimated scf accuracy < 6.5E-10 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000002 -0.00804478 atom 2 type 3 force = -0.00000003 0.00000001 -0.07844279 atom 3 type 2 force = 0.00000003 -0.00000004 0.04845592 atom 4 type 2 force = 0.00000000 0.00000001 0.01901600 atom 5 type 2 force = -0.00000000 0.00000001 0.01901566 The non-local contrib. to forces atom 1 type 1 force = 0.00000001 -0.00000002 0.01433591 atom 2 type 3 force = -0.00000002 0.00000004 -0.00654502 atom 3 type 2 force = 0.00000004 -0.00000008 0.26101387 atom 4 type 2 force = 0.00000000 -0.00000002 -0.11628224 atom 5 type 2 force = 0.00000001 0.00000001 -0.11628250 The ionic contribution to forces atom 1 type 1 force = 0.00000001 -0.00000000 0.06597240 atom 2 type 3 force = -0.00000000 -0.00000000 1.48858737 atom 3 type 2 force = 0.00000000 -0.00000001 -2.85686781 atom 4 type 2 force = 0.00000000 0.00000003 0.65115402 atom 5 type 2 force = -0.00000001 -0.00000001 0.65115403 The local contribution to forces atom 1 type 1 force = 0.00000001 -0.00000005 -0.08894001 atom 2 type 3 force = -0.00000006 0.00000011 -1.56063347 atom 3 type 2 force = -0.00000005 0.00000015 2.64719918 atom 4 type 2 force = -0.00000003 -0.00000011 -0.51780046 atom 5 type 2 force = 0.00000002 0.00000009 -0.51780071 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00040302 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000017 atom 3 type 2 force = -0.00000000 0.00000000 -0.00308266 atom 4 type 2 force = -0.00000000 -0.00000000 0.00177599 atom 5 type 2 force = 0.00000000 -0.00000000 0.00177600 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000002 0.00000008 0.00000518 atom 2 type 3 force = 0.00000005 -0.00000016 -0.00003023 atom 3 type 2 force = 0.00000004 -0.00000012 0.00001462 atom 4 type 2 force = 0.00000002 0.00000010 -0.00001004 atom 5 type 2 force = -0.00000002 -0.00000009 -0.00000988 Total force = 0.096380 Total SCF correction = 0.000037 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -30.08 -0.00026547 -0.00000000 -0.00000000 -39.05 -0.00 -0.00 -0.00000000 -0.00026548 -0.00000000 -0.00 -39.05 -0.00 -0.00000000 -0.00000000 -0.00008245 -0.00 -0.00 -12.13 kinetic stress (kbar) 24035.23 0.00 -0.00 0.00 24035.23 0.00 -0.00 0.00 24132.84 local stress (kbar) -2259.04 0.00 0.00 0.00 -2259.05 -0.00 0.00 -0.00 -2608.76 nonloc. stress (kbar) 3.92 -0.00 -0.00 -0.00 3.92 -0.00 -0.00 -0.00 -25.64 hartree stress (kbar) 6761.47 -0.00 -0.00 -0.00 6761.47 0.00 -0.00 0.00 6826.25 exc-cor stress (kbar) -1990.16 -0.00 0.00 -0.00 -1990.16 0.00 0.00 0.00 -1989.36 corecor stress (kbar) -3109.52 -0.00 0.00 -0.00 -3109.52 -0.00 0.00 -0.00 -3110.22 ewald stress (kbar) -23480.95 0.00 -0.00 0.00 -23480.95 0.00 -0.00 0.00 -23237.25 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 Entering Dynamics: iteration = 2 time = 0.0039 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000000 -0.000000000 -0.000108552 Ti 1.999949999 1.999950003 1.933143837 O 1.999950003 1.999949995 0.069925531 O 1.999950002 0.000000000 2.070958091 O 0.000000000 1.999949998 2.070958085 kinetic energy (Ekin) = 0.00028321 Ry temperature = 7.45254948 K Ekin + Etot (const) = -272.02682660 Ry Ions kinetic stress = 0.06 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.19 Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 49.4 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.89E-08, avg # of iterations = 2.5 total cpu time spent up to now is 51.3 secs total energy = -272.02793687 Ry Harris-Foulkes estimate = -272.02795199 Ry estimated scf accuracy < 0.00002035 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 4.8 total cpu time spent up to now is 52.6 secs total energy = -272.02793067 Ry Harris-Foulkes estimate = -272.02796384 Ry estimated scf accuracy < 0.00009649 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 4.8 total cpu time spent up to now is 53.8 secs total energy = -272.02794670 Ry Harris-Foulkes estimate = -272.02794711 Ry estimated scf accuracy < 0.00000121 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 4.0 total cpu time spent up to now is 54.9 secs total energy = -272.02794690 Ry Harris-Foulkes estimate = -272.02794695 Ry estimated scf accuracy < 0.00000010 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 4.0 total cpu time spent up to now is 56.0 secs total energy = -272.02794693 Ry Harris-Foulkes estimate = -272.02794694 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-11, avg # of iterations = 4.4 total cpu time spent up to now is 57.1 secs total energy = -272.02794694 Ry Harris-Foulkes estimate = -272.02794694 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-12, avg # of iterations = 3.8 total cpu time spent up to now is 58.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2321 -22.5873 -22.5715 -22.5715 -14.5512 -6.5551 -5.8989 -5.8015 0.2740 0.2740 0.2837 7.9355 7.9355 7.9383 8.9696 8.9696 9.1384 9.9576 9.9858 9.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2311 -22.6378 -22.5695 -22.5695 -14.4334 -6.7447 -5.7651 -5.6593 0.4385 0.4385 0.7325 6.1445 7.4451 7.4451 8.2330 8.2330 8.2988 8.3318 9.6241 9.6241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2311 -22.6234 -22.5851 -22.5694 -14.4292 -6.8120 -5.8366 -5.5144 0.4511 0.4561 0.6974 6.2571 7.4050 7.4857 7.9961 8.3359 8.4251 8.5571 9.2485 9.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.2301 -22.6343 -22.6200 -22.5675 -14.3546 -6.1420 -5.8991 -5.7611 0.2282 0.2737 0.6590 5.9139 6.0958 6.3991 7.3280 7.5601 8.5660 9.3996 9.4285 10.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2311 -22.6234 -22.5851 -22.5694 -14.4292 -6.8120 -5.8366 -5.5144 0.4511 0.4561 0.6974 6.2571 7.4050 7.4857 7.9961 8.3359 8.4251 8.5571 9.2485 9.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.2301 -22.6343 -22.6200 -22.5675 -14.3546 -6.1420 -5.8991 -5.7610 0.2282 0.2737 0.6590 5.9139 6.0958 6.3991 7.3280 7.5601 8.5660 9.3996 9.4285 10.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.2300 -22.6200 -22.6200 -22.5831 -14.3509 -6.2745 -5.7613 -5.7613 0.2297 0.2297 0.6666 5.9164 6.1745 6.4329 7.5148 7.5148 8.5242 9.2560 9.2560 10.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.2291 -22.6317 -22.6176 -22.6176 -14.2857 -5.7237 -5.5783 -5.5783 -0.4661 -0.4661 -0.4288 5.7365 6.3967 6.4490 7.7807 7.7807 7.8502 10.1937 10.1937 10.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3290 ! total energy = -272.02794694 Ry Harris-Foulkes estimate = -272.02794694 Ry estimated scf accuracy < 1.3E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000001 -0.00817169 atom 2 type 3 force = -0.00000003 -0.00000002 -0.07724828 atom 3 type 2 force = 0.00000002 -0.00000004 0.04692012 atom 4 type 2 force = -0.00000000 0.00000004 0.01925002 atom 5 type 2 force = 0.00000000 0.00000003 0.01924983 The non-local contrib. to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.01474220 atom 2 type 3 force = -0.00000001 -0.00000003 -0.00674553 atom 3 type 2 force = 0.00000002 -0.00000001 0.26896122 atom 4 type 2 force = -0.00000002 0.00000012 -0.11810344 atom 5 type 2 force = 0.00000001 0.00000001 -0.11810326 The ionic contribution to forces atom 1 type 1 force = 0.00000002 -0.00000002 0.06158931 atom 2 type 3 force = -0.00000002 0.00000002 1.58883421 atom 3 type 2 force = 0.00000001 -0.00000002 -3.00353628 atom 4 type 2 force = 0.00000001 0.00000004 0.67655639 atom 5 type 2 force = -0.00000002 -0.00000002 0.67655637 The local contribution to forces atom 1 type 1 force = -0.00000002 -0.00000002 -0.08511850 atom 2 type 3 force = 0.00000003 0.00000003 -1.65949358 atom 3 type 2 force = -0.00000002 0.00000005 2.78447274 atom 4 type 2 force = 0.00000001 -0.00000014 -0.54116526 atom 5 type 2 force = -0.00000002 0.00000009 -0.54116446 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00041284 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000017 atom 3 type 2 force = -0.00000000 0.00000000 -0.00318115 atom 4 type 2 force = 0.00000000 -0.00000001 0.00176877 atom 5 type 2 force = -0.00000000 0.00000000 0.00176877 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000005 0.00000781 atom 2 type 3 force = -0.00000004 -0.00000004 -0.00003786 atom 3 type 2 force = 0.00000002 -0.00000006 0.00000893 atom 4 type 2 force = -0.00000000 0.00000003 -0.00000110 atom 5 type 2 force = 0.00000002 -0.00000005 -0.00000224 Total force = 0.094745 Total SCF correction = 0.000040 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -29.16 -0.00026605 -0.00000000 0.00000000 -39.14 -0.00 0.00 -0.00000000 -0.00026606 0.00000000 -0.00 -39.14 0.00 0.00000000 0.00000000 -0.00006258 0.00 0.00 -9.21 kinetic stress (kbar) 24034.92 -0.00 0.00 -0.00 24034.92 -0.00 0.00 -0.00 24139.05 local stress (kbar) -2251.38 0.00 -0.00 0.00 -2251.39 -0.00 -0.00 -0.00 -2642.12 nonloc. stress (kbar) 3.59 -0.00 -0.00 -0.00 3.59 0.00 -0.00 0.00 -28.78 hartree stress (kbar) 6762.26 -0.00 0.00 -0.00 6762.26 0.00 0.00 0.00 6835.62 exc-cor stress (kbar) -1990.43 -0.00 0.00 -0.00 -1990.43 -0.00 0.00 -0.00 -1989.55 corecor stress (kbar) -3109.51 0.00 0.00 0.00 -3109.51 0.00 0.00 0.00 -3110.27 ewald stress (kbar) -23488.59 -0.00 -0.00 -0.00 -23488.59 0.00 -0.00 0.00 -23213.16 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 Entering Dynamics: iteration = 3 time = 0.0058 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000000 -0.000000000 -0.000245313 Ti 1.999949997 1.999950004 1.929359061 O 1.999950007 1.999949989 0.076883252 O 1.999950003 0.000000003 2.073729367 O 0.000000000 1.999949998 2.073729337 kinetic energy (Ekin) = 0.00111922 Ry temperature = 29.45180625 K Ekin + Etot (const) = -272.02682772 Ry Ions kinetic stress = 0.25 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.76 Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 62.3 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.85E-08, avg # of iterations = 2.2 total cpu time spent up to now is 64.2 secs total energy = -272.02928007 Ry Harris-Foulkes estimate = -272.02929505 Ry estimated scf accuracy < 0.00001998 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 4.8 total cpu time spent up to now is 65.5 secs total energy = -272.02927391 Ry Harris-Foulkes estimate = -272.02930730 Ry estimated scf accuracy < 0.00009785 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 4.8 total cpu time spent up to now is 66.7 secs total energy = -272.02928994 Ry Harris-Foulkes estimate = -272.02929029 Ry estimated scf accuracy < 0.00000102 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 4.2 total cpu time spent up to now is 67.8 secs total energy = -272.02929013 Ry Harris-Foulkes estimate = -272.02929019 Ry estimated scf accuracy < 0.00000011 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 4.0 total cpu time spent up to now is 68.9 secs total energy = -272.02929016 Ry Harris-Foulkes estimate = -272.02929018 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 4.1 total cpu time spent up to now is 70.0 secs total energy = -272.02929017 Ry Harris-Foulkes estimate = -272.02929017 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-12, avg # of iterations = 4.2 total cpu time spent up to now is 71.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.2019 -22.5659 -22.5427 -22.5427 -14.5547 -6.5584 -5.9066 -5.7956 0.2697 0.2697 0.2825 7.9368 7.9368 7.9386 8.9384 8.9384 9.1371 9.9327 9.9742 9.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.2010 -22.6166 -22.5407 -22.5407 -14.4371 -6.7395 -5.7591 -5.6762 0.4337 0.4337 0.7317 6.1346 7.4467 7.4467 8.2095 8.2095 8.2967 8.3380 9.6283 9.6283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.2009 -22.5948 -22.5637 -22.5407 -14.4327 -6.8181 -5.8409 -5.5104 0.4470 0.4544 0.6922 6.2681 7.3969 7.4926 7.9615 8.3399 8.4340 8.5754 9.2151 9.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.1999 -22.6131 -22.5914 -22.5388 -14.3583 -6.1368 -5.9142 -5.7572 0.2208 0.2723 0.6545 5.9180 6.0885 6.4068 7.3054 7.5679 8.5683 9.4005 9.4326 10.1055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.2009 -22.5948 -22.5637 -22.5407 -14.4327 -6.8181 -5.8409 -5.5104 0.4470 0.4544 0.6922 6.2681 7.3969 7.4926 7.9615 8.3399 8.4340 8.5754 9.2151 9.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.1999 -22.6131 -22.5914 -22.5388 -14.3583 -6.1368 -5.9142 -5.7572 0.2208 0.2723 0.6545 5.9180 6.0885 6.4068 7.3054 7.5679 8.5683 9.4005 9.4326 10.1055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.1999 -22.5914 -22.5914 -22.5617 -14.3545 -6.2905 -5.7577 -5.7577 0.2252 0.2252 0.6643 5.9218 6.1827 6.4493 7.5142 7.5142 8.5216 9.2363 9.2363 10.2535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.1990 -22.6105 -22.5889 -22.5889 -14.2894 -5.7404 -5.5745 -5.5745 -0.4702 -0.4702 -0.4299 5.7405 6.3994 6.4654 7.7722 7.7722 7.8591 10.1826 10.1826 10.3333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3333 ! total energy = -272.02929017 Ry Harris-Foulkes estimate = -272.02929017 Ry estimated scf accuracy < 2.6E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000001 0.00000000 -0.00836565 atom 2 type 3 force = -0.00000000 -0.00000002 -0.07462395 atom 3 type 2 force = 0.00000000 0.00000000 0.04386094 atom 4 type 2 force = 0.00000001 0.00000002 0.01956436 atom 5 type 2 force = -0.00000000 -0.00000001 0.01956430 The non-local contrib. to forces atom 1 type 1 force = -0.00000000 0.00000000 0.01542572 atom 2 type 3 force = 0.00000001 -0.00000002 -0.00726474 atom 3 type 2 force = -0.00000000 0.00000002 0.28171559 atom 4 type 2 force = 0.00000001 0.00000007 -0.12114637 atom 5 type 2 force = -0.00000002 -0.00000001 -0.12114637 The ionic contribution to forces atom 1 type 1 force = 0.00000003 -0.00000004 0.05479396 atom 2 type 3 force = -0.00000003 0.00000011 1.75425570 atom 3 type 2 force = 0.00000003 -0.00000004 -3.24573344 atom 4 type 2 force = 0.00000001 -0.00000002 0.71834192 atom 5 type 2 force = -0.00000004 -0.00000001 0.71834185 The local contribution to forces atom 1 type 1 force = -0.00000004 0.00000004 -0.07925512 atom 2 type 3 force = 0.00000004 -0.00000014 -1.82181109 atom 3 type 2 force = -0.00000001 0.00000003 3.01112891 atom 4 type 2 force = -0.00000001 -0.00000000 -0.57965525 atom 5 type 2 force = 0.00000006 0.00000001 -0.57965534 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00043102 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000016 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00348941 atom 4 type 2 force = 0.00000000 -0.00000001 0.00178791 atom 5 type 2 force = 0.00000000 -0.00000000 0.00178791 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000001 -0.00000000 0.00000607 atom 2 type 3 force = -0.00000001 0.00000003 -0.00003636 atom 3 type 2 force = -0.00000000 -0.00000001 0.00000658 atom 4 type 2 force = -0.00000000 -0.00000002 0.00000343 atom 5 type 2 force = 0.00000001 -0.00000001 0.00000353 Total force = 0.091258 Total SCF correction = 0.000038 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -27.62 -0.00026762 0.00000000 0.00000000 -39.37 0.00 0.00 0.00000000 -0.00026762 0.00000000 0.00 -39.37 0.00 0.00000000 0.00000000 -0.00002811 0.00 0.00 -4.13 kinetic stress (kbar) 24034.50 0.00 0.00 0.00 24034.50 0.00 0.00 0.00 24149.58 local stress (kbar) -2238.47 0.00 0.00 0.00 -2238.46 -0.00 0.00 -0.00 -2699.59 nonloc. stress (kbar) 2.99 -0.00 0.00 -0.00 2.99 -0.00 0.00 -0.00 -34.23 hartree stress (kbar) 6763.74 -0.00 -0.00 -0.00 6763.74 0.00 -0.00 0.00 6851.64 exc-cor stress (kbar) -1990.89 -0.00 -0.00 -0.00 -1990.89 0.00 -0.00 0.00 -1989.88 corecor stress (kbar) -3109.49 0.00 -0.00 0.00 -3109.49 -0.00 -0.00 -0.00 -3110.34 ewald stress (kbar) -23501.75 -0.00 -0.00 -0.00 -23501.75 0.00 -0.00 0.00 -23171.32 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 Entering Dynamics: iteration = 4 time = 0.0077 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000000 -0.000000000 -0.000438662 Ti 1.999949996 1.999950005 1.924126463 O 1.999950011 1.999949983 0.086387599 O 1.999950004 0.000000007 2.077636577 O 0.000000000 1.999949998 2.077636519 kinetic energy (Ekin) = 0.00245924 Ry temperature = 64.71387591 K Ekin + Etot (const) = -272.02683093 Ry Ions kinetic stress = 0.56 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 1.67 Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 75.3 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.47E-08, avg # of iterations = 2.4 total cpu time spent up to now is 77.1 secs total energy = -272.03102674 Ry Harris-Foulkes estimate = -272.03104070 Ry estimated scf accuracy < 0.00001844 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 4.5 total cpu time spent up to now is 78.4 secs total energy = -272.03102109 Ry Harris-Foulkes estimate = -272.03105204 Ry estimated scf accuracy < 0.00009058 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 4.8 total cpu time spent up to now is 79.6 secs total energy = -272.03103594 Ry Harris-Foulkes estimate = -272.03103626 Ry estimated scf accuracy < 0.00000094 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 3.8 total cpu time spent up to now is 80.7 secs total energy = -272.03103611 Ry Harris-Foulkes estimate = -272.03103616 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-10, avg # of iterations = 4.6 total cpu time spent up to now is 81.8 secs total energy = -272.03103616 Ry Harris-Foulkes estimate = -272.03103617 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 4.6 total cpu time spent up to now is 82.9 secs total energy = -272.03103616 Ry Harris-Foulkes estimate = -272.03103617 Ry estimated scf accuracy < 8.1E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 3.1 total cpu time spent up to now is 84.0 secs total energy = -272.03103617 Ry Harris-Foulkes estimate = -272.03103617 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-12, avg # of iterations = 4.1 total cpu time spent up to now is 85.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.1600 -22.5374 -22.5026 -22.5026 -14.5598 -6.5633 -5.9166 -5.7867 0.2635 0.2635 0.2808 7.9387 7.9387 7.9391 8.8924 8.8924 9.1354 9.8972 9.9601 9.9601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.1591 -22.5885 -22.5005 -22.5005 -14.4422 -6.7319 -5.7502 -5.6999 0.4267 0.4267 0.7307 6.1200 7.4490 7.4490 8.1753 8.1753 8.2939 8.3471 9.6346 9.6346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.1590 -22.5549 -22.5352 -22.5005 -14.4378 -6.8268 -5.8463 -5.5045 0.4412 0.4520 0.6848 6.2839 7.3847 7.5031 7.9128 8.3458 8.4468 8.6005 9.1683 9.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.1580 -22.5849 -22.5514 -22.4986 -14.3635 -6.1291 -5.9353 -5.7513 0.2103 0.2705 0.6481 5.9236 6.0776 6.4181 7.2725 7.5792 8.5719 9.4020 9.4389 10.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.1590 -22.5549 -22.5352 -22.5005 -14.4378 -6.8268 -5.8463 -5.5044 0.4412 0.4520 0.6848 6.2839 7.3847 7.5031 7.9128 8.3458 8.4468 8.6005 9.1683 9.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.1580 -22.5849 -22.5514 -22.4986 -14.3635 -6.1291 -5.9353 -5.7513 0.2103 0.2705 0.6481 5.9236 6.0776 6.4181 7.2725 7.5792 8.5718 9.4020 9.4389 10.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.1580 -22.5514 -22.5514 -22.5332 -14.3596 -6.3129 -5.7522 -5.7522 0.2187 0.2187 0.6609 5.9295 6.1947 6.4730 7.5124 7.5124 8.5180 9.2087 9.2087 10.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.1571 -22.5823 -22.5489 -22.5489 -14.2945 -5.7639 -5.5688 -5.5688 -0.4759 -0.4759 -0.4313 5.7463 6.4032 6.4893 7.7592 7.7592 7.8720 10.1672 10.1673 10.3398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3398 ! total energy = -272.03103617 Ry Harris-Foulkes estimate = -272.03103617 Ry estimated scf accuracy < 2.1E-10 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.00862052 atom 2 type 3 force = -0.00000001 0.00000001 -0.06973085 atom 3 type 2 force = 0.00000000 0.00000000 0.03864943 atom 4 type 2 force = 0.00000000 -0.00000001 0.01985087 atom 5 type 2 force = 0.00000001 -0.00000000 0.01985106 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.01639731 atom 2 type 3 force = 0.00000000 0.00000001 -0.00842079 atom 3 type 2 force = -0.00000002 0.00000003 0.29853293 atom 4 type 2 force = -0.00000002 -0.00000001 -0.12543296 atom 5 type 2 force = 0.00000002 0.00000001 -0.12543419 The ionic contribution to forces atom 1 type 1 force = 0.00000005 -0.00000008 0.04643796 atom 2 type 3 force = -0.00000005 0.00000023 1.98165067 atom 3 type 2 force = 0.00000004 -0.00000004 -3.57910721 atom 4 type 2 force = 0.00000002 -0.00000012 0.77550936 atom 5 type 2 force = -0.00000006 0.00000001 0.77550923 The local contribution to forces atom 1 type 1 force = -0.00000005 0.00000008 -0.07221426 atom 2 type 3 force = 0.00000004 -0.00000022 -2.04327184 atom 3 type 2 force = -0.00000002 0.00000002 3.32305061 atom 4 type 2 force = 0.00000001 0.00000012 -0.63240899 atom 5 type 2 force = 0.00000005 -0.00000002 -0.63240741 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00045876 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000017 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00412188 atom 4 type 2 force = 0.00000000 -0.00000000 0.00188489 atom 5 type 2 force = -0.00000000 -0.00000000 0.00188491 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000007 atom 2 type 3 force = -0.00000001 -0.00000001 0.00001149 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000481 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000122 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000126 Total force = 0.084962 Total SCF correction = 0.000013 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -25.21 -0.00026923 -0.00000000 0.00000000 -39.60 -0.00 0.00 -0.00000000 -0.00026924 0.00000000 -0.00 -39.61 0.00 0.00000000 0.00000000 0.00002441 0.00 0.00 3.59 kinetic stress (kbar) 24034.17 0.00 -0.00 0.00 24034.17 0.00 -0.00 0.00 24164.70 local stress (kbar) -2220.01 -0.00 0.00 -0.00 -2220.02 -0.00 0.00 -0.00 -2783.77 nonloc. stress (kbar) 2.23 -0.00 0.00 -0.00 2.23 0.00 0.00 0.00 -42.10 hartree stress (kbar) 6766.09 0.00 -0.00 0.00 6766.10 0.00 -0.00 0.00 6875.00 exc-cor stress (kbar) -1991.58 0.00 -0.00 0.00 -1991.58 0.00 -0.00 0.00 -1990.37 corecor stress (kbar) -3109.46 0.00 -0.00 0.00 -3109.46 -0.00 -0.00 -0.00 -3110.43 ewald stress (kbar) -23521.04 -0.00 -0.00 -0.00 -23521.04 0.00 -0.00 0.00 -23109.43 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 Entering Dynamics: iteration = 5 time = 0.0097 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000000 -0.000000001 -0.000690324 Ti 1.999949994 1.999950006 1.917540977 O 1.999950015 1.999949977 0.098135985 O 1.999950005 0.000000011 2.082696355 O 0.000000001 1.999949998 2.082696282 kinetic energy (Ekin) = 0.00419922 Ry temperature = 110.50068985 K Ekin + Etot (const) = -272.02683694 Ry Ions kinetic stress = 0.95 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2.85 Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 89.2 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 2.8 total cpu time spent up to now is 91.1 secs total energy = -272.03299593 Ry Harris-Foulkes estimate = -272.03300713 Ry estimated scf accuracy < 0.00001479 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 4.2 total cpu time spent up to now is 92.3 secs total energy = -272.03299160 Ry Harris-Foulkes estimate = -272.03301583 Ry estimated scf accuracy < 0.00007028 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 4.8 total cpu time spent up to now is 93.5 secs total energy = -272.03300326 Ry Harris-Foulkes estimate = -272.03300357 Ry estimated scf accuracy < 0.00000088 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 3.9 total cpu time spent up to now is 94.6 secs total energy = -272.03300342 Ry Harris-Foulkes estimate = -272.03300347 Ry estimated scf accuracy < 0.00000010 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 4.1 total cpu time spent up to now is 95.8 secs total energy = -272.03300346 Ry Harris-Foulkes estimate = -272.03300347 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 4.6 total cpu time spent up to now is 96.9 secs total energy = -272.03300346 Ry Harris-Foulkes estimate = -272.03300346 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 3.8 total cpu time spent up to now is 97.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.1070 -22.5036 -22.4513 -22.4513 -14.5663 -6.5703 -5.9279 -5.7747 0.2556 0.2556 0.2787 7.9399 7.9413 7.9413 8.8298 8.8298 9.1333 9.8509 9.9454 9.9454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.1060 -22.5551 -22.4493 -22.4493 -14.4488 -6.7215 -5.7380 -5.7300 0.4177 0.4177 0.7295 6.1003 7.4518 7.4518 8.1297 8.1297 8.2903 8.3594 9.6431 9.6431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.1059 -22.5038 -22.5014 -22.4492 -14.4442 -6.8382 -5.8521 -5.4964 0.4337 0.4490 0.6752 6.3048 7.3677 7.5177 7.8503 8.3538 8.4638 8.6319 9.1088 9.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.1050 -22.5514 -22.5004 -22.4473 -14.3702 -6.1191 -5.9617 -5.7433 0.1966 0.2681 0.6398 5.9305 6.0626 6.4334 7.2283 7.5941 8.5767 9.4042 9.4473 10.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.1059 -22.5038 -22.5014 -22.4492 -14.4442 -6.8382 -5.8521 -5.4963 0.4337 0.4490 0.6752 6.3048 7.3677 7.5177 7.8503 8.3538 8.4638 8.6319 9.1088 9.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.1050 -22.5514 -22.5004 -22.4473 -14.3702 -6.1191 -5.9617 -5.7433 0.1966 0.2681 0.6398 5.9305 6.0627 6.4334 7.2283 7.5941 8.5766 9.4042 9.4473 10.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.1049 -22.5003 -22.5003 -22.4993 -14.3662 -6.3414 -5.7448 -5.7448 0.2104 0.2104 0.6566 5.9395 6.2106 6.5045 7.5084 7.5084 8.5136 9.1740 9.1740 10.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.1040 -22.5488 -22.4979 -22.4979 -14.3012 -5.7938 -5.5611 -5.5611 -0.4833 -0.4833 -0.4331 5.7537 6.4081 6.5210 7.7406 7.7406 7.8892 10.1481 10.1481 10.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3486 ! total energy = -272.03300346 Ry Harris-Foulkes estimate = -272.03300346 Ry estimated scf accuracy < 4.5E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00898134 atom 2 type 3 force = -0.00000001 0.00000000 -0.06155226 atom 3 type 2 force = 0.00000000 0.00000000 0.03066088 atom 4 type 2 force = 0.00000000 -0.00000001 0.01993680 atom 5 type 2 force = 0.00000000 0.00000000 0.01993592 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.01766677 atom 2 type 3 force = 0.00000000 0.00000000 -0.01058539 atom 3 type 2 force = -0.00000002 0.00000004 0.31831388 atom 4 type 2 force = -0.00000001 -0.00000001 -0.13098890 atom 5 type 2 force = 0.00000001 0.00000002 -0.13098827 The ionic contribution to forces atom 1 type 1 force = 0.00000007 -0.00000011 0.03786288 atom 2 type 3 force = -0.00000006 0.00000034 2.26519870 atom 3 type 2 force = 0.00000006 -0.00000005 -3.99575909 atom 4 type 2 force = 0.00000002 -0.00000020 0.84634884 atom 5 type 2 force = -0.00000009 0.00000002 0.84634867 The local contribution to forces atom 1 type 1 force = -0.00000007 0.00000011 -0.06536239 atom 2 type 3 force = 0.00000005 -0.00000035 -2.31650733 atom 3 type 2 force = -0.00000004 0.00000002 3.71269104 atom 4 type 2 force = -0.00000001 0.00000021 -0.69790821 atom 5 type 2 force = 0.00000009 -0.00000003 -0.69791054 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00049755 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000019 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00494295 atom 4 type 2 force = 0.00000000 -0.00000000 0.00213180 atom 5 type 2 force = -0.00000000 -0.00000000 0.00213174 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000352 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000839 atom 3 type 2 force = -0.00000000 0.00000000 0.00000766 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000294 atom 5 type 2 force = 0.00000000 0.00000000 0.00000396 Total force = 0.074862 Total SCF correction = 0.000013 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -21.82 -0.00027134 -0.00000000 0.00000000 -39.91 -0.00 0.00 -0.00000000 -0.00027134 -0.00000000 -0.00 -39.91 -0.00 0.00000000 -0.00000000 0.00009776 0.00 -0.00 14.38 kinetic stress (kbar) 24034.18 -0.00 -0.00 -0.00 24034.18 0.00 -0.00 0.00 24184.60 local stress (kbar) -2195.66 -0.00 0.00 -0.00 -2195.66 -0.00 0.00 -0.00 -2897.53 nonloc. stress (kbar) 1.28 -0.00 0.00 -0.00 1.28 -0.00 0.00 -0.00 -52.61 hartree stress (kbar) 6769.44 -0.00 -0.00 -0.00 6769.45 0.00 -0.00 0.00 6906.39 exc-cor stress (kbar) -1992.55 -0.00 -0.00 -0.00 -1992.55 0.00 -0.00 0.00 -1991.05 corecor stress (kbar) -3109.42 -0.00 0.00 -0.00 -3109.42 -0.00 0.00 -0.00 -3110.51 ewald stress (kbar) -23547.19 -0.00 -0.00 -0.00 -23547.19 0.00 -0.00 0.00 -23024.90 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 Entering Dynamics: iteration = 6 time = 0.0116 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.001002738 Ti 1.999949992 1.999950007 1.909761281 O 1.999950019 1.999949971 0.111664583 O 1.999950006 0.000000014 2.088913692 O 0.000000002 1.999949998 2.088913551 kinetic energy (Ekin) = 0.00615771 Ry temperature = 162.03734353 K Ekin + Etot (const) = -272.02684575 Ry Ions kinetic stress = 1.39 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4.18 Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 102.0 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 2.8 total cpu time spent up to now is 103.9 secs total energy = -272.03492092 Ry Harris-Foulkes estimate = -272.03493063 Ry estimated scf accuracy < 0.00001264 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 4.1 total cpu time spent up to now is 105.2 secs total energy = -272.03491718 Ry Harris-Foulkes estimate = -272.03493819 Ry estimated scf accuracy < 0.00006084 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 4.8 total cpu time spent up to now is 106.4 secs total energy = -272.03492731 Ry Harris-Foulkes estimate = -272.03492758 Ry estimated scf accuracy < 0.00000078 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 3.5 total cpu time spent up to now is 107.5 secs total energy = -272.03492745 Ry Harris-Foulkes estimate = -272.03492747 Ry estimated scf accuracy < 0.00000005 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.4 total cpu time spent up to now is 108.6 secs total energy = -272.03492747 Ry Harris-Foulkes estimate = -272.03492747 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-11, avg # of iterations = 5.1 total cpu time spent up to now is 109.8 secs total energy = -272.03492747 Ry Harris-Foulkes estimate = -272.03492747 Ry estimated scf accuracy < 3.7E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-12, avg # of iterations = 3.5 total cpu time spent up to now is 110.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -46.0445 -22.4671 -22.3903 -22.3903 -14.5741 -6.5796 -5.9390 -5.7591 0.2459 0.2459 0.2763 7.9410 7.9446 7.9446 8.7498 8.7498 9.1309 9.7947 9.9325 9.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -46.0435 -22.5191 -22.3882 -22.3882 -14.4567 -6.7082 -5.7658 -5.7223 0.4067 0.4067 0.7284 6.0752 7.4545 7.4545 8.0727 8.0727 8.2859 8.3752 9.6541 9.6541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -46.0434 -22.4649 -22.4431 -22.3882 -14.4520 -6.8521 -5.8573 -5.4859 0.4246 0.4454 0.6636 6.3307 7.3451 7.5369 7.7748 8.3641 8.4850 8.6686 9.0383 9.2840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -46.0424 -22.5154 -22.4396 -22.3863 -14.3783 -6.1072 -5.9916 -5.7331 0.1797 0.2654 0.6297 5.9381 6.0431 6.4533 7.1724 7.6127 8.5829 9.4074 9.4580 10.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -46.0434 -22.4649 -22.4431 -22.3882 -14.4520 -6.8521 -5.8573 -5.4859 0.4246 0.4454 0.6636 6.3307 7.3451 7.5369 7.7748 8.3641 8.4850 8.6686 9.0383 9.2840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -46.0424 -22.5154 -22.4396 -22.3863 -14.3783 -6.1072 -5.9916 -5.7331 0.1797 0.2654 0.6297 5.9381 6.0431 6.4533 7.1724 7.6127 8.5829 9.4074 9.4580 10.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -46.0424 -22.4628 -22.4396 -22.4396 -14.3740 -6.3751 -5.7352 -5.7352 0.2005 0.2005 0.6514 5.9516 6.2305 6.5440 7.5009 7.5009 8.5086 9.1333 9.1333 10.2793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -46.0415 -22.5127 -22.4371 -22.4371 -14.3092 -5.8293 -5.5512 -5.5512 -0.4921 -0.4921 -0.4353 5.7623 6.4145 6.5607 7.7153 7.7153 7.9106 10.1259 10.1259 10.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3599 ! total energy = -272.03492747 Ry Harris-Foulkes estimate = -272.03492747 Ry estimated scf accuracy < 9.4E-11 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00952384 atom 2 type 3 force = -0.00000001 0.00000000 -0.04926632 atom 3 type 2 force = -0.00000000 0.00000000 0.01955072 atom 4 type 2 force = -0.00000000 -0.00000001 0.01961957 atom 5 type 2 force = 0.00000001 0.00000000 0.01961986 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.01924927 atom 2 type 3 force = -0.00000000 0.00000000 -0.01440146 atom 3 type 2 force = -0.00000003 0.00000004 0.33974271 atom 4 type 2 force = -0.00000001 -0.00000001 -0.13785409 atom 5 type 2 force = 0.00000003 0.00000002 -0.13785446 The ionic contribution to forces atom 1 type 1 force = 0.00000008 -0.00000013 0.03097882 atom 2 type 3 force = -0.00000006 0.00000044 2.59537438 atom 3 type 2 force = 0.00000008 -0.00000006 -4.48279200 atom 4 type 2 force = 0.00000003 -0.00000028 0.92821956 atom 5 type 2 force = -0.00000014 0.00000003 0.92821925 The local contribution to forces atom 1 type 1 force = -0.00000008 0.00000014 -0.06060360 atom 2 type 3 force = 0.00000005 -0.00000045 -2.63055386 atom 3 type 2 force = -0.00000005 0.00000002 4.16773354 atom 4 type 2 force = -0.00000002 0.00000028 -0.77365915 atom 5 type 2 force = 0.00000012 -0.00000004 -0.77365767 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00054945 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000025 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00543232 atom 4 type 2 force = 0.00000000 -0.00000000 0.00260141 atom 5 type 2 force = -0.00000000 -0.00000000 0.00260142 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000121 atom 2 type 3 force = 0.00000000 0.00000000 0.00001145 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000464 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000842 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000790 Total force = 0.060580 Total SCF correction = 0.000017 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -17.14 -0.00027263 -0.00000000 0.00000000 -40.11 -0.00 0.00 -0.00000000 -0.00027264 -0.00000000 -0.00 -40.11 -0.00 0.00000000 -0.00000000 0.00019567 0.00 -0.00 28.78 kinetic stress (kbar) 24034.78 -0.00 -0.00 -0.00 24034.78 0.00 -0.00 0.00 24209.24 local stress (kbar) -2164.67 0.00 0.00 0.00 -2164.67 -0.00 0.00 -0.00 -3043.27 nonloc. stress (kbar) 0.29 0.00 0.00 0.00 0.29 -0.00 0.00 -0.00 -65.72 hartree stress (kbar) 6773.63 -0.00 -0.00 -0.00 6773.63 0.00 -0.00 0.00 6946.60 exc-cor stress (kbar) -1993.80 -0.00 -0.00 -0.00 -1993.80 0.00 -0.00 0.00 -1991.94 corecor stress (kbar) -3109.37 -0.00 0.00 -0.00 -3109.37 -0.00 0.00 -0.00 -3110.57 ewald stress (kbar) -23580.96 -0.00 -0.00 -0.00 -23580.97 0.00 -0.00 0.00 -22915.54 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 Entering Dynamics: iteration = 7 time = 0.0135 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.001379574 Ti 1.999949991 1.999950008 1.901025740 O 1.999950023 1.999949965 0.126328324 O 1.999950008 0.000000017 2.096270168 O 0.000000003 1.999949999 2.096269976 kinetic energy (Ekin) = 0.00807013 Ry temperature = 212.36199469 K Ekin + Etot (const) = -272.02685733 Ry Ions kinetic stress = 1.82 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5.47 Linear momentum : -0.0000000000 -0.0000000000 0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 115.0 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 116.9 secs total energy = -272.03648245 Ry Harris-Foulkes estimate = -272.03648805 Ry estimated scf accuracy < 0.00000741 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 4.0 total cpu time spent up to now is 118.1 secs total energy = -272.03648048 Ry Harris-Foulkes estimate = -272.03649177 Ry estimated scf accuracy < 0.00003170 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 4.0 total cpu time spent up to now is 119.3 secs total energy = -272.03648601 Ry Harris-Foulkes estimate = -272.03648626 Ry estimated scf accuracy < 0.00000071 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.4 total cpu time spent up to now is 120.4 secs total energy = -272.03648613 Ry Harris-Foulkes estimate = -272.03648614 Ry estimated scf accuracy < 0.00000003 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 5.2 total cpu time spent up to now is 121.6 secs total energy = -272.03648614 Ry Harris-Foulkes estimate = -272.03648615 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-11, avg # of iterations = 3.5 total cpu time spent up to now is 122.6 secs total energy = -272.03648614 Ry Harris-Foulkes estimate = -272.03648614 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-12, avg # of iterations = 4.2 total cpu time spent up to now is 123.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -45.9748 -22.4310 -22.3215 -22.3215 -14.5829 -6.5914 -5.9481 -5.7402 0.2349 0.2349 0.2739 7.9427 7.9482 7.9482 8.6533 8.6533 9.1280 9.7304 9.9232 9.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -45.9738 -22.4834 -22.3194 -22.3194 -14.4657 -6.6920 -5.8053 -5.7031 0.3941 0.3941 0.7274 6.0453 7.4560 7.4560 8.0057 8.0057 8.2807 8.3941 9.6676 9.6676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -45.9738 -22.4287 -22.3746 -22.3194 -14.4608 -6.8682 -5.8607 -5.4734 0.4141 0.4415 0.6505 6.3612 7.3161 7.5612 7.6881 8.3762 8.5100 8.7092 8.9596 9.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -45.9728 -22.4796 -22.3710 -22.3174 -14.3875 -6.0969 -6.0203 -5.7209 0.1603 0.2624 0.6182 5.9458 6.0187 6.4784 7.1049 7.6346 8.5906 9.4116 9.4708 10.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -45.9738 -22.4287 -22.3746 -22.3194 -14.4608 -6.8682 -5.8607 -5.4734 0.4141 0.4415 0.6505 6.3612 7.3161 7.5612 7.6881 8.3762 8.5100 8.7092 8.9596 9.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -45.9728 -22.4796 -22.3710 -22.3174 -14.3875 -6.0969 -6.0203 -5.7209 0.1603 0.2624 0.6182 5.9458 6.0187 6.4784 7.1049 7.6346 8.5906 9.4116 9.4708 10.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -45.9727 -22.4266 -22.3710 -22.3710 -14.3829 -6.4121 -5.7238 -5.7238 0.1891 0.1891 0.6454 5.9656 6.2544 6.5911 7.4887 7.4887 8.5041 9.0884 9.0884 10.2925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -45.9718 -22.4769 -22.3684 -22.3684 -14.3182 -5.8684 -5.5395 -5.5395 -0.5019 -0.5019 -0.4377 5.7713 6.4233 6.6081 7.6828 7.6828 7.9362 10.1017 10.1017 10.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3735 ! total energy = -272.03648614 Ry Harris-Foulkes estimate = -272.03648614 Ry estimated scf accuracy < 1.9E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.01030094 atom 2 type 3 force = -0.00000001 0.00000000 -0.03225141 atom 3 type 2 force = -0.00000000 0.00000000 0.00514274 atom 4 type 2 force = 0.00000000 -0.00000001 0.01870478 atom 5 type 2 force = 0.00000001 0.00000000 0.01870482 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.02115011 atom 2 type 3 force = -0.00000000 0.00000001 -0.02045156 atom 3 type 2 force = -0.00000003 0.00000005 0.36135098 atom 4 type 2 force = -0.00000002 -0.00000001 -0.14607636 atom 5 type 2 force = 0.00000003 0.00000002 -0.14607617 The ionic contribution to forces atom 1 type 1 force = 0.00000009 -0.00000016 0.02826730 atom 2 type 3 force = -0.00000006 0.00000053 2.95799591 atom 3 type 2 force = 0.00000011 -0.00000008 -5.02109256 atom 4 type 2 force = 0.00000004 -0.00000033 1.01741488 atom 5 type 2 force = -0.00000019 0.00000003 1.01741447 The local contribution to forces atom 1 type 1 force = -0.00000010 0.00000016 -0.06043074 atom 2 type 3 force = 0.00000005 -0.00000054 -2.96989855 atom 3 type 2 force = -0.00000008 0.00000004 4.66991564 atom 4 type 2 force = -0.00000003 0.00000033 -0.85604708 atom 5 type 2 force = 0.00000017 -0.00000005 -0.85604680 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00061581 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000036 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00512515 atom 4 type 2 force = 0.00000000 -0.00000000 0.00331598 atom 5 type 2 force = -0.00000000 -0.00000000 0.00331596 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000074 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000731 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000201 atom 4 type 2 force = -0.00000000 0.00000000 0.00000151 atom 5 type 2 force = -0.00000000 0.00000000 0.00000151 Total force = 0.043272 Total SCF correction = 0.000008 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -11.22 -0.00027359 -0.00000000 0.00000000 -40.25 -0.00 0.00 -0.00000000 -0.00027359 -0.00000000 -0.00 -40.25 -0.00 0.00000000 -0.00000000 0.00031837 0.00 -0.00 46.83 kinetic stress (kbar) 24036.17 0.00 -0.00 0.00 24036.17 0.00 -0.00 0.00 24238.17 local stress (kbar) -2126.12 -0.00 0.00 -0.00 -2126.12 -0.00 0.00 -0.00 -3221.81 nonloc. stress (kbar) -0.74 -0.00 0.00 -0.00 -0.74 -0.00 0.00 -0.00 -81.38 hartree stress (kbar) 6778.03 0.00 -0.00 0.00 6778.03 0.00 -0.00 0.00 6996.05 exc-cor stress (kbar) -1995.30 0.00 -0.00 0.00 -1995.30 0.00 -0.00 0.00 -1993.02 corecor stress (kbar) -3109.32 -0.00 0.00 -0.00 -3109.32 -0.00 0.00 -0.00 -3110.68 ewald stress (kbar) -23622.97 -0.00 -0.00 -0.00 -23622.97 0.00 -0.00 0.00 -22780.51 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 Entering Dynamics: iteration = 8 time = 0.0155 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.001826090 Ti 1.999949989 1.999950009 1.891664472 O 1.999950027 1.999949960 0.141290660 O 1.999950009 0.000000019 2.104712669 O 0.000000005 1.999949999 2.104712428 kinetic energy (Ekin) = 0.00961277 Ry temperature = 252.95567659 K Ekin + Etot (const) = -272.02687338 Ry Ions kinetic stress = 2.17 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6.52 Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 127.8 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.92E-09, avg # of iterations = 3.8 total cpu time spent up to now is 129.9 secs total energy = -272.03735275 Ry Harris-Foulkes estimate = -272.03735588 Ry estimated scf accuracy < 0.00000431 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.5 total cpu time spent up to now is 131.1 secs total energy = -272.03735177 Ry Harris-Foulkes estimate = -272.03735780 Ry estimated scf accuracy < 0.00001652 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.0 total cpu time spent up to now is 132.3 secs total energy = -272.03735474 Ry Harris-Foulkes estimate = -272.03735494 Ry estimated scf accuracy < 0.00000057 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 3.2 total cpu time spent up to now is 133.4 secs total energy = -272.03735483 Ry Harris-Foulkes estimate = -272.03735483 Ry estimated scf accuracy < 0.00000001 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 4.9 total cpu time spent up to now is 134.6 secs total energy = -272.03735484 Ry Harris-Foulkes estimate = -272.03735484 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-12, avg # of iterations = 3.8 total cpu time spent up to now is 135.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -45.9014 -22.3984 -22.2480 -22.2480 -14.5922 -6.6055 -5.9535 -5.7184 0.2230 0.2230 0.2717 7.9449 7.9512 7.9512 8.5440 8.5440 9.1244 9.6614 9.9184 9.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -45.9004 -22.4513 -22.2459 -22.2459 -14.4753 -6.6735 -5.8461 -5.6811 0.3804 0.3804 0.7267 6.0120 7.4541 7.4541 7.9324 7.9324 8.2745 8.4157 9.6830 9.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -45.9004 -22.3961 -22.3014 -22.2459 -14.4702 -6.8855 -5.8613 -5.4594 0.4029 0.4375 0.6365 6.3955 7.2800 7.5902 7.5935 8.3898 8.5380 8.7519 8.8769 9.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -45.8994 -22.4474 -22.2977 -22.2439 -14.3972 -6.1000 -6.0340 -5.7071 0.1393 0.2594 0.6058 5.9528 5.9900 6.5091 7.0274 7.6590 8.5995 9.4166 9.4850 9.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -45.9004 -22.3961 -22.3014 -22.2459 -14.4702 -6.8855 -5.8613 -5.4594 0.4029 0.4375 0.6365 6.3955 7.2800 7.5902 7.5935 8.3898 8.5380 8.7519 8.8769 9.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -45.8994 -22.4474 -22.2977 -22.2439 -14.3972 -6.1000 -6.0341 -5.7071 0.1393 0.2594 0.6058 5.9528 5.9900 6.5091 7.0274 7.6590 8.5995 9.4166 9.4850 9.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -45.8993 -22.3939 -22.2977 -22.2977 -14.3924 -6.4502 -5.7111 -5.7111 0.1770 0.1770 0.6389 5.9810 6.2814 6.6449 7.4712 7.4712 8.5008 9.0417 9.0417 10.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -45.8984 -22.4447 -22.2951 -22.2951 -14.3278 -5.9089 -5.5265 -5.5265 -0.5122 -0.5122 -0.4402 5.7797 6.4354 6.6622 7.6432 7.6432 7.9651 10.0771 10.0771 10.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.3888 ! total energy = -272.03735484 Ry Harris-Foulkes estimate = -272.03735484 Ry estimated scf accuracy < 7.1E-10 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.01122847 atom 2 type 3 force = -0.00000001 0.00000000 -0.01033838 atom 3 type 2 force = 0.00000000 0.00000001 -0.01262589 atom 4 type 2 force = 0.00000000 -0.00000001 0.01709643 atom 5 type 2 force = 0.00000001 0.00000000 0.01709631 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.02337175 atom 2 type 3 force = -0.00000000 0.00000001 -0.02920781 atom 3 type 2 force = -0.00000004 0.00000006 0.38193331 atom 4 type 2 force = -0.00000002 -0.00000001 -0.15567960 atom 5 type 2 force = 0.00000004 0.00000002 -0.15567950 The ionic contribution to forces atom 1 type 1 force = 0.00000011 -0.00000018 0.03273454 atom 2 type 3 force = -0.00000004 0.00000061 3.33314985 atom 3 type 2 force = 0.00000014 -0.00000011 -5.58410428 atom 4 type 2 force = 0.00000006 -0.00000037 1.10911019 atom 5 type 2 force = -0.00000026 0.00000004 1.10910969 The local contribution to forces atom 1 type 1 force = -0.00000011 0.00000018 -0.06782954 atom 2 type 3 force = 0.00000003 -0.00000061 -3.31407605 atom 3 type 2 force = -0.00000011 0.00000006 5.19408136 atom 4 type 2 force = -0.00000004 0.00000037 -0.94031299 atom 5 type 2 force = 0.00000023 -0.00000006 -0.94031269 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00069657 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000052 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00432648 atom 4 type 2 force = 0.00000000 -0.00000000 0.00417533 atom 5 type 2 force = -0.00000000 -0.00000000 0.00417533 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000309 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000102 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000493 atom 4 type 2 force = 0.00000000 0.00000000 0.00000837 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000834 Total force = 0.031256 Total SCF correction = 0.000013 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -4.14 -0.00027397 -0.00000000 0.00000000 -40.30 -0.00 0.00 -0.00000000 -0.00027397 -0.00000000 -0.00 -40.30 -0.00 0.00000000 -0.00000000 0.00046345 0.00 -0.00 68.18 kinetic stress (kbar) 24038.48 0.00 -0.00 0.00 24038.48 0.00 -0.00 0.00 24270.32 local stress (kbar) -2078.82 -0.00 0.00 -0.00 -2078.82 -0.00 0.00 -0.00 -3431.10 nonloc. stress (kbar) -1.75 -0.00 0.00 -0.00 -1.75 -0.00 0.00 -0.00 -99.08 hartree stress (kbar) 6781.43 0.00 -0.00 0.00 6781.43 0.00 -0.00 0.00 7054.63 exc-cor stress (kbar) -1996.95 0.00 -0.00 0.00 -1996.95 0.00 -0.00 0.00 -1994.26 corecor stress (kbar) -3109.31 0.00 0.00 0.00 -3109.31 -0.00 0.00 -0.00 -3110.88 ewald stress (kbar) -23673.38 -0.00 -0.00 -0.00 -23673.38 0.00 -0.00 0.00 -22621.46 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Entering Dynamics: iteration = 9 time = 0.0174 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.002348559 Ti 1.999949986 1.999950010 1.882102623 O 1.999950031 1.999949955 0.155519918 O 1.999950011 0.000000020 2.114147813 O 0.000000007 1.999950000 2.114147516 kinetic energy (Ekin) = 0.01045994 Ry temperature = 275.24864274 K Ekin + Etot (const) = -272.02689490 Ry Ions kinetic stress = 2.37 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7.10 Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file aiida.save first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 139.8 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.46E-09, avg # of iterations = 4.0 total cpu time spent up to now is 141.9 secs total energy = -272.03729846 Ry Harris-Foulkes estimate = -272.03729994 Ry estimated scf accuracy < 0.00000239 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-09, avg # of iterations = 4.1 total cpu time spent up to now is 143.1 secs total energy = -272.03729858 Ry Harris-Foulkes estimate = -272.03729968 Ry estimated scf accuracy < 0.00000208 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-09, avg # of iterations = 4.1 total cpu time spent up to now is 144.3 secs total energy = -272.03729904 Ry Harris-Foulkes estimate = -272.03729948 Ry estimated scf accuracy < 0.00000129 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 3.6 total cpu time spent up to now is 145.4 secs total energy = -272.03729924 Ry Harris-Foulkes estimate = -272.03729925 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 5.0 total cpu time spent up to now is 146.6 secs total energy = -272.03729925 Ry Harris-Foulkes estimate = -272.03729926 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 3.9 total cpu time spent up to now is 147.7 secs total energy = -272.03729925 Ry Harris-Foulkes estimate = -272.03729925 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-12, avg # of iterations = 4.0 total cpu time spent up to now is 148.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -45.8290 -22.3723 -22.1745 -22.1745 -14.6014 -6.6209 -5.9544 -5.6948 0.2110 0.2110 0.2699 7.9474 7.9523 7.9523 8.4289 8.4289 9.1196 9.5918 9.9181 9.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -45.8280 -22.4256 -22.1723 -22.1723 -14.4846 -6.6537 -5.8854 -5.6572 0.3664 0.3664 0.7267 5.9771 7.4454 7.4454 7.8600 7.8600 8.2671 8.4388 9.6997 9.6997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -45.8279 -22.3699 -22.2280 -22.1724 -14.4794 -6.9030 -5.8587 -5.4448 0.3916 0.4339 0.6228 6.4321 7.2379 7.4962 7.6226 8.4037 8.5678 8.7944 8.7950 9.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -45.8269 -22.4216 -22.2243 -22.1703 -14.4068 -6.1228 -6.0250 -5.6928 0.1182 0.2566 0.5933 5.9582 5.9586 6.5448 6.9437 7.6847 8.6094 9.4221 9.4994 9.9581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -45.8279 -22.3699 -22.2280 -22.1724 -14.4794 -6.9030 -5.8587 -5.4448 0.3916 0.4339 0.6228 6.4321 7.2379 7.4962 7.6226 8.4037 8.5678 8.7944 8.7950 9.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -45.8269 -22.4216 -22.2243 -22.1703 -14.4068 -6.1228 -6.0250 -5.6928 0.1182 0.2566 0.5933 5.9582 5.9586 6.5448 6.9437 7.6847 8.6094 9.4221 9.4994 9.9581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -45.8269 -22.3677 -22.2243 -22.2243 -14.4016 -6.4865 -5.6981 -5.6981 0.1650 0.1650 0.6322 5.9972 6.3107 6.7031 7.4490 7.4490 8.4994 8.9964 8.9964 10.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -45.8259 -22.4188 -22.2217 -22.2217 -14.3372 -5.9477 -5.5132 -5.5132 -0.5221 -0.5221 -0.4427 5.7860 6.4517 6.7209 7.5985 7.5985 7.9964 10.0536 10.0536 10.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.4047 ! total energy = -272.03729925 Ry Harris-Foulkes estimate = -272.03729925 Ry estimated scf accuracy < 1.2E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.01207347 atom 2 type 3 force = -0.00000001 0.00000000 0.01575579 atom 3 type 2 force = 0.00000000 0.00000000 -0.03323283 atom 4 type 2 force = 0.00000000 -0.00000001 0.01477525 atom 5 type 2 force = 0.00000001 0.00000000 0.01477527 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.02589587 atom 2 type 3 force = 0.00000000 0.00000000 -0.04071540 atom 3 type 2 force = -0.00000004 0.00000006 0.40065612 atom 4 type 2 force = -0.00000002 -0.00000002 -0.16666098 atom 5 type 2 force = 0.00000004 0.00000002 -0.16666069 The ionic contribution to forces atom 1 type 1 force = 0.00000012 -0.00000019 0.04784587 atom 2 type 3 force = -0.00000002 0.00000066 3.69393904 atom 3 type 2 force = 0.00000018 -0.00000013 -6.13662497 atom 4 type 2 force = 0.00000007 -0.00000038 1.19742032 atom 5 type 2 force = -0.00000035 0.00000004 1.19741973 The local contribution to forces atom 1 type 1 force = -0.00000012 0.00000020 -0.08619613 atom 2 type 3 force = 0.00000001 -0.00000067 -3.63707131 atom 3 type 2 force = -0.00000014 0.00000008 5.70699297 atom 4 type 2 force = -0.00000005 0.00000038 -1.02049966 atom 5 type 2 force = 0.00000032 -0.00000007 -1.02049933 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00079173 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000073 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00384393 atom 4 type 2 force = 0.00000000 -0.00000000 0.00492697 atom 5 type 2 force = -0.00000000 -0.00000000 0.00492695 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000205 atom 2 type 3 force = -0.00000000 0.00000000 0.00001295 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000426 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000265 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000264 Total force = 0.043989 Total SCF correction = 0.000014 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 3.75 -0.00027380 0.00000000 0.00000000 -40.28 0.00 0.00 0.00000000 -0.00027379 -0.00000000 0.00 -40.28 -0.00 0.00000000 -0.00000000 0.00062410 0.00 -0.00 91.81 kinetic stress (kbar) 24041.54 0.00 -0.00 0.00 24041.55 0.00 -0.00 0.00 24303.81 local stress (kbar) -2021.35 0.00 0.00 0.00 -2021.34 -0.00 0.00 -0.00 -3665.01 nonloc. stress (kbar) -2.67 0.00 0.00 0.00 -2.67 -0.00 0.00 -0.00 -117.85 hartree stress (kbar) 6781.88 -0.00 -0.00 -0.00 6781.87 0.00 -0.00 0.00 7121.40 exc-cor stress (kbar) -1998.65 -0.00 -0.00 -0.00 -1998.65 0.00 -0.00 0.00 -1995.58 corecor stress (kbar) -3109.33 -0.00 0.00 -0.00 -3109.33 -0.00 0.00 -0.00 -3111.17 ewald stress (kbar) -23731.70 -0.00 -0.00 -0.00 -23731.70 0.00 -0.00 0.00 -22443.80 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 Entering Dynamics: iteration = 10 time = 0.0194 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.002952697 Ti 1.999949984 1.999950011 1.872846462 O 1.999950035 1.999949950 0.167819634 O 1.999950012 0.000000021 2.124440828 O 0.000000010 1.999950002 2.124440476 kinetic energy (Ekin) = 0.01038582 Ry temperature = 273.29813780 K Ekin + Etot (const) = -272.02691344 Ry Ions kinetic stress = 2.35 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7.05 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 first order wave-functions extrapolation first order charge density extrapolation Check: negative/imaginary core charge= -0.000038 0.000000 total cpu time spent up to now is 152.9 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.77E-09, avg # of iterations = 4.1 total cpu time spent up to now is 155.0 secs total energy = -272.03631084 Ry Harris-Foulkes estimate = -272.03631479 Ry estimated scf accuracy < 0.00000580 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 4.0 total cpu time spent up to now is 156.2 secs total energy = -272.03631027 Ry Harris-Foulkes estimate = -272.03631520 Ry estimated scf accuracy < 0.00001112 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 4.0 total cpu time spent up to now is 157.3 secs total energy = -272.03631272 Ry Harris-Foulkes estimate = -272.03631342 Ry estimated scf accuracy < 0.00000202 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 4.0 total cpu time spent up to now is 158.4 secs total energy = -272.03631304 Ry Harris-Foulkes estimate = -272.03631305 Ry estimated scf accuracy < 0.00000003 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 4.2 total cpu time spent up to now is 159.6 secs total energy = -272.03631305 Ry Harris-Foulkes estimate = -272.03631305 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-11, avg # of iterations = 4.0 total cpu time spent up to now is 160.8 secs total energy = -272.03631305 Ry Harris-Foulkes estimate = -272.03631305 Ry estimated scf accuracy < 2.0E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-12, avg # of iterations = 3.6 total cpu time spent up to now is 161.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -45.7628 -22.3540 -22.1061 -22.1061 -14.6095 -6.6361 -5.9509 -5.6714 0.1999 0.1999 0.2691 7.9496 7.9498 7.9498 8.3184 8.3184 9.1127 9.5265 9.9208 9.9208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000-0.4979 ( 1848 PWs) bands (ev): -45.7617 -22.4076 -22.1039 -22.1039 -14.4929 -6.6341 -5.9198 -5.6336 0.3534 0.3534 0.7275 5.9432 7.4254 7.4254 7.7989 7.7989 8.2579 8.4614 9.7162 9.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000 0.0000 ( 1848 PWs) bands (ev): -45.7617 -22.3516 -22.1598 -22.1040 -14.4875 -6.9190 -5.8533 -5.4315 0.3813 0.4312 0.6108 6.4690 7.1930 7.4042 7.6556 8.4163 8.5971 8.7190 8.8338 9.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-0.5000-0.4979 ( 1852 PWs) bands (ev): -45.7607 -22.4035 -22.1559 -22.1019 -14.4153 -6.1502 -6.0073 -5.6797 0.0991 0.2542 0.5819 5.9274 5.9612 6.5841 6.8598 7.7099 8.6194 9.4270 9.5122 9.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000 0.0000 ( 1848 PWs) bands (ev): -45.7617 -22.3516 -22.1598 -22.1040 -14.4875 -6.9190 -5.8533 -5.4315 0.3813 0.4312 0.6108 6.4690 7.1930 7.4041 7.6556 8.4163 8.5971 8.7190 8.8338 9.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000 0.0000-0.4979 ( 1852 PWs) bands (ev): -45.7607 -22.4035 -22.1559 -22.1019 -14.4153 -6.1502 -6.0073 -5.6797 0.0991 0.2542 0.5819 5.9274 5.9612 6.5841 6.8598 7.7099 8.6194 9.4271 9.5122 9.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000 0.0000 ( 1852 PWs) bands (ev): -45.7606 -22.3493 -22.1560 -22.1560 -14.4097 -6.5182 -5.6863 -5.6863 0.1543 0.1543 0.6258 6.0134 6.3403 6.7627 7.4251 7.4251 8.5001 8.9555 8.9555 10.3371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-0.5000-0.4979 ( 1856 PWs) bands (ev): -45.7596 -22.4007 -22.1533 -22.1533 -14.3454 -5.9817 -5.5016 -5.5016 -0.5303 -0.5303 -0.4448 5.7887 6.4729 6.7809 7.5530 7.5530 8.0281 10.0327 10.0327 10.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 10.4195 ! total energy = -272.03631305 Ry Harris-Foulkes estimate = -272.03631305 Ry estimated scf accuracy < 5.7E-11 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 -0.00000002 -0.01267521 atom 2 type 3 force = -0.00000001 0.00000001 0.04411452 atom 3 type 2 force = -0.00000000 -0.00000001 -0.05479176 atom 4 type 2 force = -0.00000000 0.00000000 0.01167636 atom 5 type 2 force = 0.00000001 0.00000001 0.01167610 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.02869229 atom 2 type 3 force = 0.00000000 0.00000001 -0.05416488 atom 3 type 2 force = -0.00000004 0.00000008 0.41698843 atom 4 type 2 force = -0.00000002 0.00000003 -0.17895614 atom 5 type 2 force = 0.00000006 0.00000004 -0.17895574 The ionic contribution to forces atom 1 type 1 force = 0.00000013 -0.00000020 0.07733795 atom 2 type 3 force = 0.00000001 0.00000070 4.00611100 atom 3 type 2 force = 0.00000022 -0.00000017 -6.63482053 atom 4 type 2 force = 0.00000009 -0.00000037 1.27568612 atom 5 type 2 force = -0.00000045 0.00000005 1.27568546 The local contribution to forces atom 1 type 1 force = -0.00000014 0.00000020 -0.11919429 atom 2 type 3 force = 0.00000000 -0.00000070 -3.90744530 atom 3 type 2 force = -0.00000018 0.00000010 6.16739789 atom 4 type 2 force = -0.00000006 0.00000036 -1.08991752 atom 5 type 2 force = 0.00000040 -0.00000006 -1.08991770 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00089699 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000098 atom 3 type 2 force = 0.00000000 -0.00000001 -0.00395029 atom 4 type 2 force = 0.00000000 -0.00000000 0.00526257 atom 5 type 2 force = -0.00000000 -0.00000000 0.00526257 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000001 0.00000001 -0.00000658 atom 2 type 3 force = -0.00000002 0.00000001 0.00001626 atom 3 type 2 force = -0.00000001 0.00000000 -0.00000570 atom 4 type 2 force = -0.00000001 -0.00000000 0.00000289 atom 5 type 2 force = 0.00000001 -0.00000000 0.00000309 Total force = 0.073359 Total SCF correction = 0.000019 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 11.66 -0.00027438 -0.00000000 0.00000000 -40.36 -0.00 0.00 -0.00000000 -0.00027437 0.00000000 -0.00 -40.36 0.00 0.00000000 0.00000000 0.00078660 0.00 0.00 115.71 kinetic stress (kbar) 24044.97 -0.00 -0.00 -0.00 24044.97 -0.00 -0.00 -0.00 24335.98 local stress (kbar) -1952.43 0.00 0.00 0.00 -1952.42 -0.00 0.00 -0.00 -3912.46 nonloc. stress (kbar) -3.56 -0.00 0.00 -0.00 -3.56 -0.00 0.00 -0.00 -136.18 hartree stress (kbar) 6776.75 -0.00 -0.00 -0.00 6776.74 0.00 -0.00 0.00 7194.12 exc-cor stress (kbar) -2000.27 -0.00 -0.00 -0.00 -2000.27 0.00 -0.00 0.00 -1996.85 corecor stress (kbar) -3109.37 0.00 0.00 0.00 -3109.37 0.00 0.00 0.00 -3111.46 ewald stress (kbar) -23796.44 -0.00 -0.00 -0.00 -23796.44 0.00 -0.00 0.00 -22257.44 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 The maximum number of steps has been reached. End of molecular dynamics calculation diffusion coefficients : atom 1 D = 0.00000001 cm^2/s atom 2 D = 0.00000346 cm^2/s atom 3 D = 0.00000923 cm^2/s atom 4 D = 0.00000267 cm^2/s atom 5 D = 0.00000267 cm^2/s < D > = 0.00000361 cm^2/s Entering Dynamics: iteration = 11 time = 0.0213 pico-seconds ATOMIC_POSITIONS (angstrom) Ba -0.000000001 -0.000000001 -0.003642575 Ti 1.999949981 1.999950013 1.864446191 O 1.999950039 1.999949945 0.176938064 O 1.999950014 0.000000021 2.135411788 O 0.000000014 1.999950003 2.135411366 kinetic energy (Ekin) = 0.00939944 Ry temperature = 247.34200699 K Ekin + Etot (const) = -272.02691362 Ry Ions kinetic stress = 2.13 (kbar) 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6.38 Linear momentum : -0.0000000000 0.0000000000 0.0000000000 Writing output data file aiida.save init_run : 2.65s CPU 2.87s WALL ( 1 calls) electrons : 115.33s CPU 116.93s WALL ( 11 calls) update_pot : 4.54s CPU 4.60s WALL ( 10 calls) forces : 8.18s CPU 8.27s WALL ( 11 calls) stress : 28.23s CPU 28.52s WALL ( 11 calls) Called by init_run: wfcinit : 0.27s CPU 0.45s WALL ( 1 calls) potinit : 0.18s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 52.98s CPU 53.38s WALL ( 102 calls) sum_band : 33.17s CPU 33.69s WALL ( 102 calls) v_of_rho : 5.53s CPU 5.62s WALL ( 103 calls) v_h : 0.31s CPU 0.31s WALL ( 103 calls) v_xc : 6.28s CPU 6.38s WALL ( 125 calls) newd : 25.88s CPU 26.35s WALL ( 103 calls) mix_rho : 0.62s CPU 0.63s WALL ( 102 calls) Called by c_bands: init_us_2 : 2.37s CPU 2.43s WALL ( 1888 calls) cegterg : 45.11s CPU 45.45s WALL ( 816 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.03s WALL ( 816 calls) addusdens : 25.44s CPU 25.91s WALL ( 102 calls) Called by *egterg: h_psi : 29.38s CPU 29.61s WALL ( 3922 calls) s_psi : 2.85s CPU 2.89s WALL ( 3994 calls) g_psi : 1.04s CPU 1.04s WALL ( 3098 calls) cdiaghg : 3.61s CPU 3.77s WALL ( 3754 calls) cegterg:over : 3.23s CPU 3.22s WALL ( 3098 calls) cegterg:upda : 2.48s CPU 2.49s WALL ( 3098 calls) cegterg:last : 0.97s CPU 0.96s WALL ( 822 calls) Called by h_psi: h_psi:vloc : 23.49s CPU 23.67s WALL ( 3922 calls) h_psi:vnl : 5.74s CPU 5.76s WALL ( 3922 calls) add_vuspsi : 2.84s CPU 2.83s WALL ( 3922 calls) General routines calbec : 4.09s CPU 4.12s WALL ( 5058 calls) fft : 3.81s CPU 3.85s WALL ( 1929 calls) ffts : 0.06s CPU 0.06s WALL ( 205 calls) fftw : 19.77s CPU 19.90s WALL ( 111086 calls) interpolate : 0.52s CPU 0.53s WALL ( 205 calls) davcio : 0.00s CPU 0.01s WALL ( 152 calls) Parallel routines fft_scatter : 5.13s CPU 5.09s WALL ( 113220 calls) PWSCF : 2m42.47s CPU 2m45.52s WALL This run was terminated on: 11:31:26 4May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ; . 105 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/data-file.xml 5ffc549b8df6c479b6e313f2c33c14c5 a17254edf7bc4f4f31903d6827b2d4d5fd6cc4b5 ? ? ;
T T F F None free 7.558715558929284E+000 7.558715558929284E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.558715558929284E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.558715558929284E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.591029875801629E+000 1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.957430918595965E-001 5 3 Ba 1.373300000000000E+002 Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF O 1.599940000000000E+001 O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF Ti 4.788000000000000E+001 Ti.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF ./pseudo/ 1 1 F 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 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 2.000000000000000E+001 1.600000000000000E+002 1856 F 41963 14803 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F PBESOL F 0 F F F 8 0 0.000000000000000E+000 1 1 1 1 1 1 1 1 8 1 F 30 20 4.000000000000000E+001 3.829082615827792E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2.500000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 -4.978715459297983E-001 2.500000000000000E-001 0.000000000000000E+000 -5.000000000000000E-001 0.000000000000000E+000 2.500000000000000E-001 0.000000000000000E+000 -5.000000000000000E-001 -4.978715459297983E-001 2.500000000000000E-001 -5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 2.500000000000000E-001 -5.000000000000000E-001 0.000000000000000E+000 -4.978715459297983E-001 2.500000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001 0.000000000000000E+000 2.500000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001 -4.978715459297983E-001 2.500000000000000E-001 1856 1847 1848 1848 1852 1848 1852 1852 1856 ; . 106 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/K00008/ . . ? ? . . 107 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/K00008/eigenval.xml d1603c8542af37c3ef805bfac601abf5 30394182aec0c42262eaf81202a1fe4942649903 ? ? ; -1.681636101548503E+000 -8.232100130943447E-001 -8.141195940772501E-001 -8.141195764789104E-001 -5.271850729485423E-001 -2.198251899708398E-001 -2.021787320486963E-001 -2.021784426810801E-001 -1.948668746908104E-002 -1.948666240493995E-002 -1.634775412551835E-002 2.127323947131799E-001 2.378754044024023E-001 2.491939223990574E-001 2.775669385220586E-001 2.775669998543705E-001 2.950275455138006E-001 3.686960781778291E-001 3.686962840491157E-001 3.829082615827792E-001 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 108 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/K00003/ . . ? ? . . 109 aiida/nodes/2a/8c/aa40-6da4-4e75-adfb-4e26ab3abacd/path/K00003/eigenval.xml 387c31d5e3194bab7eb2933002745336 303314afe86408f34210b34de9ad6e1cadf24757 ? ? ; -1.681711006635378E+000 -8.214053077435133E-001 -8.143558911647362E-001 -8.123063696115542E-001 -5.324050709246024E-001 -2.542693686244590E-001 -2.151041527353904E-001 -1.996037653878041E-001 1.401144364905266E-002 1.584504923300790E-002 2.244771366946369E-002 2.377304396272919E-001 2.643392970230307E-001 2.720975324506936E-001 2.813384520176458E-001 3.092925193972929E-001 3.159387801732065E-001 3.204159430129069E-001 3.246351261632561E-001 3.320851600321403E-001 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 ; . 110 aiida/nodes/93/ . . ? 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? . . 124 aiida/nodes/c1/ee/e978-914b-4725-bcba-18d13244506f/ . . ? ? . . 125 aiida/nodes/c1/ee/e978-914b-4725-bcba-18d13244506f/path/ . . ? ? . . 126 aiida/nodes/c1/ee/e978-914b-4725-bcba-18d13244506f/path/O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF 31bbd5536f35391d6196718e6b64dc28 df62b7acc459a11318309e5a0d0a17c527bcacac ? ? ; Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9605 Author: Lorenzo Paulatto, modified by ADC Generation date: 6Nov2012 Pseudopotential type: USPP Element: O Functional: PBESOL Suggested minimum cutoff for wavefunctions: 47. Ry Suggested minimum cutoff for charge density: 323. Ry The Pseudo was generated with a Scalar-Relativistic Calculation L component and cutoff radius for Local Potential: 2 1.3000 Valence configuration: nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.000 1.350 -1.749893 2P 2 1 4.00 1.000 1.350 -0.659585 Generation configuration: 2S 1 0 2.00 1.000 1.350 -1.749890 2S 1 0 0.00 1.000 1.350 0.050000 2P 2 1 4.00 1.000 1.350 -0.659581 2P 2 1 0.00 1.000 1.350 0.050000 3D 3 2 -2.00 1.300 1.300 0.150000 Pseudization used: troullier-martins &input title='O', zed=8, rel=1, config='[He] 2s2 2p4 3d-2', iswitch=3, dft='PBESOL' / &inputp pseudotype=3, file_pseudopw='O.pbesol-n-rrkjus_psl.0.1.UPF', author='Lorenzo Paulatto, modified by ADC', lloc=2, which_augfun='PSQ', rmatch_augfun=0.90, nlcc=.true., new_core_ps=.true., rcore=0.5, tm=.true. / 5 2S 1 0 2.00 0.00 1.00 1.35 0.0 2S 1 0 0.00 0.05 1.00 1.35 0.0 2P 2 1 4.00 0.00 1.00 1.35 0.0 2P 2 1 0.00 0.05 1.00 1.35 0.0 3D 3 2 -2.00 0.15 1.30 1.30 0.0 1.139852456943145E-004 1.154190035836278E-004 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. loop_ _tcod_content_encoding_id _tcod_content_encoding_layer_id _tcod_content_encoding_layer_type quoted-printable 1 quoted-printable base64 1 base64