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<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_030920.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
  <!--All quantities are in Hartree atomic units unless otherwise specified-->
  <general_info>
    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
    <creator NAME="PWSCF" VERSION="6.7MaX">XML file generated by PWSCF</creator>
    <created DATE="20Oct2026" TIME=" 2:49:43">This run was terminated on:   2:49:43  20 Oct 2026</created>
    <job></job>
  </general_info>
  <parallel_info>
    <nprocs>46</nprocs>
    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
    <nbgrp>1</nbgrp>
    <npool>2</npool>
    <ndiag>23</ndiag>
  </parallel_info>
  <input>
    <control_variables>
      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>Bi2Na6</prefix>
      <pseudo_dir>/usr/share/espresso/pseudo</pseudo_dir>
      <outdir>/var/lib/material-modelling/data/1010291.cif-QuantumEspresso-farhi-20261020-024359</outdir>
      <stress>true</stress>
      <forces>true</forces>
      <wf_collect>true</wf_collect>
      <disk_io>low</disk_io>
      <max_seconds>10000000</max_seconds>
      <nstep>1</nstep>
      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
      <verbosity>high</verbosity>
      <print_every>100000</print_every>
    </control_variables>
    <atomic_species ntyp="2">
      <species name="Bi">
        <mass>2.089804000000000e2</mass>
        <pseudo_file>Bi_pbe_v1.uspp.F.UPF</pseudo_file>
      </species>
      <species name="Na">
        <mass>2.298976928000000e1</mass>
        <pseudo_file>na_pbe_v1.5.uspp.F.UPF</pseudo_file>
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        <atom name="Na" index="4">0.000000000000000e0 0.000000000000000e0 1.368397929994636e1</atom>
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        <atom name="Na" index="6">5.148128724876946e0 2.971679109946125e0 7.608292490770174e0</atom>
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      <noncolin>false</noncolin>
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    <bands>
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      <occupations>smearing</occupations>
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    <basis>
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    <electron_control>
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      <conv_thr>5.000000000000000e-6</conv_thr>
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      <diago_full_acc>false</diago_full_acc>
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    <ion_control>
      <ion_dynamics>none</ion_dynamics>
      <upscale>1.000000000000000e2</upscale>
      <remove_rigid_rot>false</remove_rigid_rot>
      <refold_pos>false</refold_pos>
    </ion_control>
    <cell_control>
      <cell_dynamics>none</cell_dynamics>
      <pressure>0.000000000000000e0</pressure>
      <wmass>5.558994156800001e2</wmass>
      <cell_factor>0.000000000000000e0</cell_factor>
      <fix_volume>false</fix_volume>
      <fix_area>false</fix_area>
      <isotropic>false</isotropic>
    </cell_control>
    <symmetry_flags>
      <nosym>true</nosym>
      <nosym_evc>false</nosym_evc>
      <noinv>true</noinv>
      <no_t_rev>false</no_t_rev>
      <force_symmorphic>false</force_symmorphic>
      <use_all_frac>false</use_all_frac>
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  </input>
  <output>
    <convergence_info>
      <scf_conv>
        <convergence_achieved>true</convergence_achieved>
        <n_scf_steps>5</n_scf_steps>
        <scf_error>4.131079914625345e-6</scf_error>
      </scf_conv>
    </convergence_info>
    <algorithmic_info>
      <real_space_q>false</real_space_q>
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  </output>
  <status>0</status>
  <timing_info>
    <total label="PWSCF">
      <cpu>1.927107500000000e2</cpu>
      <wall>2.040110528469086e2</wall>
    </total>
    <partial label="electrons" calls="1">
      <cpu>1.759777580000000e2</cpu>
      <wall>1.863870310783386e2</wall>
    </partial>
  </timing_info>
  <closed DATE="20 Oct 2026" TIME=" 2:49:44"></closed>
</qes:espresso>
