<?xml version="1.0" encoding="UTF-8"?>
<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="30Oct2024" TIME=" 8:49:47">This run was terminated on:   8:49:47  30 Oct 2024</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/optimade_structure_agm003477599.cif-QuantumEspresso-farhie-20241030-084833/</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="B">
        <mass>1.081000000000000e1</mass>
        <pseudo_file>b_pbe_v1.4.uspp.F.UPF</pseudo_file>
      </species>
      <species name="Mo">
        <mass>9.595000000000001e1</mass>
        <pseudo_file>Mo_ONCV_PBE-1.0.oncvpsp.upf</pseudo_file>
      </species>
      <species name="P">
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        <pseudo_file>P.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
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        <atom name="B" index="2">7.017124789753392e0 1.346328728488261e0 0.000000000000000e0</atom>
        <atom name="B" index="3">4.324478674346153e0 9.995297418749850e0 0.000000000000000e0</atom>
        <atom name="B" index="4">9.995286077180566e0 7.017136131322674e0 0.000000000000000e0</atom>
        <atom name="Mo" index="5">1.884310167473894e0 3.786497221754491e0 7.591315517244293e0</atom>
        <atom name="Mo" index="6">7.555117574465705e0 9.457304628746304e0 2.963678509178047e0</atom>
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        <atom name="Mo" index="10">3.786497221754491e0 -1.884310181079922e0 7.591315517244293e0</atom>
        <atom name="Mo" index="11">-3.786497235360519e0 1.884310167473894e0 7.591315517244293e0</atom>
        <atom name="Mo" index="12">1.884310171631291e0 7.555117574465705e0 2.963678509178047e0</atom>
        <atom name="Mo" index="13">9.457304628746304e0 3.786497225911889e0 2.963678509178047e0</atom>
        <atom name="Mo" index="14">3.786497225911889e0 1.884310171631291e0 2.963678509178047e0</atom>
        <atom name="P" index="15">5.670807398110099e0 5.670807398110099e0 5.277497013211170e0</atom>
        <atom name="P" index="16">-4.724315311564426e-9 -4.724315311564426e-9 5.277497013211170e0</atom>
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        <a3>-5.670807412283045e0 -5.670807412283045e0 1.055499402642234e1</a3>
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    <dft>
      <functional>PBE</functional>
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    <spin>
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      <spinorbit>false</spinorbit>
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      <smearing degauss="4.779411764706e-3">mp</smearing>
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      <occupations>smearing</occupations>
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      <mixing_mode>plain</mixing_mode>
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      <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>
    <k_points_IBZ>
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      <k_point weight="1.000000000000e0">-3.556742516512100e-1 3.556742516512100e-1 5.372629665766430e-1</k_point>
      <k_point weight="1.000000000000e0">-2.667556887384100e-1 2.667556887384100e-1 5.372629665766430e-1</k_point>
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      <k_point weight="1.000000000000e0">-8.891856291280000e-2 8.891856291280000e-2 5.372629665766430e-1</k_point>
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      <k_point weight="1.000000000000e0">-5.000000000000000e-1 5.000000000000000e-1 0.000000000000000e0</k_point>
      <k_point weight="1.000000000000e0">-5.000000000000000e-1 5.000000000000000e-1 1.343157416441608e-1</k_point>
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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>9</n_scf_steps>
        <scf_error>1.720436204938582e-6</scf_error>
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    <algorithmic_info>
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      <species name="Mo">
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  <closed DATE="30 Oct 2024" TIME=" 8:49:47"></closed>
</qes:espresso>
