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  <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=" 3:45:41">This run was terminated on:   3:45:41  20 Oct 2026</created>
    <job></job>
  </general_info>
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    <nthreads>1</nthreads>
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    <nbgrp>1</nbgrp>
    <npool>3</npool>
    <ndiag>11</ndiag>
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    <control_variables>
      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>As4Cd6</prefix>
      <pseudo_dir>/usr/share/espresso/pseudo</pseudo_dir>
      <outdir>/var/lib/material-modelling/data/Cd3As2_5910128.cif-QuantumEspresso-farhi-20261020-033851</outdir>
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      <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="Cd">
        <mass>1.124140000000000e2</mass>
        <pseudo_file>Cd.pbe-dn-rrkjus_psl.0.3.1.UPF</pseudo_file>
      </species>
      <species name="As">
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        <pseudo_file>As.pbe-n-rrkjus_psl.0.2.UPF</pseudo_file>
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        <atom name="Cd" index="5">2.664513835722336e0 0.000000000000000e0 0.000000000000000e0</atom>
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        <atom name="As" index="8">3.996770753583505e0 7.823466155950688e0 5.414065347052833e0</atom>
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      <occupations>smearing</occupations>
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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>9.741703800000003e2</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>
    </symmetry_flags>
  </input>
  <output>
    <convergence_info>
      <scf_conv>
        <convergence_achieved>true</convergence_achieved>
        <n_scf_steps>10</n_scf_steps>
        <scf_error>2.805706813833382e-6</scf_error>
      </scf_conv>
    </convergence_info>
    <algorithmic_info>
      <real_space_q>false</real_space_q>
      <real_space_beta>false</real_space_beta>
      <uspp>true</uspp>
      <paw>false</paw>
    </algorithmic_info>
    <atomic_species ntyp="2" pseudo_dir="/usr/share/espresso/pseudo/">
      <species name="Cd">
        <mass>1.124140000000000e2</mass>
        <pseudo_file>Cd.pbe-dn-rrkjus_psl.0.3.1.UPF</pseudo_file>
      </species>
      <species name="As">
        <mass>7.492159500000000e1</mass>
        <pseudo_file>As.pbe-n-rrkjus_psl.0.2.UPF</pseudo_file>
      </species>
    </atomic_species>
    <atomic_structure nat="10" alat="5.329027671445e0">
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        <atom name="Cd" index="3">2.664513835722336e0 5.215644103967126e0 0.000000000000000e0</atom>
        <atom name="Cd" index="4">0.000000000000000e0 5.215644103967126e0 0.000000000000000e0</atom>
        <atom name="Cd" index="5">2.664513835722336e0 0.000000000000000e0 0.000000000000000e0</atom>
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  <timing_info>
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  </timing_info>
  <closed DATE="20 Oct 2026" TIME=" 3:45:41"></closed>
</qes:espresso>
