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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=" 5Feb2025" TIME="10:48:32">This run was terminated on:  10:48:32   5 Feb 2025</created>
    <job></job>
  </general_info>
  <parallel_info>
    <nprocs>32</nprocs>
    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
    <nbgrp>1</nbgrp>
    <npool>1</npool>
    <ndiag>32</ndiag>
  </parallel_info>
  <input>
    <control_variables>
      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>pwscf</prefix>
      <pseudo_dir>/usr/share/espresso/pseudo</pseudo_dir>
      <outdir>/var/www/html/data/material-modeling/BiSbTe3_mp-1227340_computed.cif-QuantumEspresso-bertran-20250205-104804/</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="3">
      <species name="Bi">
        <mass>2.089804000000000e2</mass>
        <pseudo_file>Bi_pbe_v1.uspp.F.UPF</pseudo_file>
      </species>
      <species name="Sb">
        <mass>1.217600000000000e2</mass>
        <pseudo_file>sb_pbe_v1.4.uspp.F.UPF</pseudo_file>
      </species>
      <species name="Te">
        <mass>1.276000000000000e2</mass>
        <pseudo_file>Te_pbe_v1.uspp.F.UPF</pseudo_file>
      </species>
    </atomic_species>
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      <atomic_positions>
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        <atom name="Sb" index="2">2.276005956992681e1 4.780218249352544e0 2.841038224292657e0</atom>
        <atom name="Te" index="3">1.143695763026610e-1 2.402065477897159e-2 1.427625159274819e-2</atom>
        <atom name="Te" index="4">1.210633083852569e1 2.542651675804378e0 1.511180081121416e0</atom>
        <atom name="Te" index="5">4.485965339416589e1 9.421721114543438e0 5.599633411921748e0</atom>
      </atomic_positions>
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        <a3>1.846498068449319e1 3.878137373576674e0 7.127434670669826e0</a3>
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    </atomic_structure>
    <dft>
      <functional>PBE</functional>
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      <lsda>false</lsda>
      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
    </spin>
    <bands>
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      <occupations>smearing</occupations>
    </bands>
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      <gamma_only>false</gamma_only>
      <ecutwfc>1.500000000000000e1</ecutwfc>
      <ecutrho>6.000000000000000e1</ecutrho>
    </basis>
    <electron_control>
      <diagonalization>davidson</diagonalization>
      <mixing_mode>plain</mixing_mode>
      <mixing_beta>7.000000000000000e-1</mixing_beta>
      <conv_thr>5.000000000000000e-6</conv_thr>
      <mixing_ndim>8</mixing_ndim>
      <max_nstep>100</max_nstep>
      <real_space_q>false</real_space_q>
      <real_space_beta>false</real_space_beta>
      <tq_smoothing>false</tq_smoothing>
      <tbeta_smoothing>false</tbeta_smoothing>
      <diago_thr_init>0.000000000000000e0</diago_thr_init>
      <diago_full_acc>false</diago_full_acc>
      <diago_cg_maxiter>20</diago_cg_maxiter>
      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
    </electron_control>
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      <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>7.135404000000001e2</wmass>
      <cell_factor>0.000000000000000e0</cell_factor>
      <fix_volume>false</fix_volume>
      <fix_area>false</fix_area>
      <isotropic>false</isotropic>
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    <symmetry_flags>
      <nosym>false</nosym>
      <nosym_evc>false</nosym_evc>
      <noinv>false</noinv>
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      <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>10</n_scf_steps>
        <scf_error>1.329137556801545e-6</scf_error>
      </scf_conv>
    </convergence_info>
    <algorithmic_info>
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      <real_space_beta>false</real_space_beta>
      <uspp>true</uspp>
      <paw>false</paw>
    </algorithmic_info>
    <atomic_species ntyp="3" pseudo_dir="/usr/share/espresso/pseudo/">
      <species name="Bi">
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        <pseudo_file>Bi_pbe_v1.uspp.F.UPF</pseudo_file>
      </species>
      <species name="Sb">
        <mass>1.217600000000000e2</mass>
        <pseudo_file>sb_pbe_v1.4.uspp.F.UPF</pseudo_file>
      </species>
      <species name="Te">
        <mass>1.276000000000000e2</mass>
        <pseudo_file>Te_pbe_v1.uspp.F.UPF</pseudo_file>
      </species>
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        <atom name="Sb" index="2">2.276005956992681e1 4.780218249352544e0 2.841038224292657e0</atom>
        <atom name="Te" index="3">1.143695763026610e-1 2.402065477897159e-2 1.427625159274819e-2</atom>
        <atom name="Te" index="4">1.210633083852569e1 2.542651675804378e0 1.511180081121416e0</atom>
        <atom name="Te" index="5">4.485965339416589e1 9.421721114543438e0 5.599633411921748e0</atom>
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        <a2>1.846498023142596e1 8.114201551086177e0 0.000000000000000e0</a2>
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          1 2 3 4 5
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      <ecutwfc>1.500000000000000e1</ecutwfc>
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      <fft_grid nr1="72" nr2="72" nr3="72"></fft_grid>
      <fft_smooth nr1="72" nr2="72" nr3="72"></fft_smooth>
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      <nelec>4.800000000000001e1</nelec>
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  </output>
  <status>0</status>
  <timing_info>
    <total label="PWSCF">
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      <wall>1.382392787933350e1</wall>
    </total>
    <partial label="electrons" calls="1">
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      <wall>1.258934903144836e1</wall>
    </partial>
  </timing_info>
  <closed DATE=" 5 Feb 2025" TIME="10:48:32"></closed>
</qes:espresso>
