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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">
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    <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="22Nov2024" TIME="14: 7:53">This run was terminated on:  14: 7:53  22 Nov 2024</created>
    <job></job>
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    <ndiag>32</ndiag>
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      <title></title>
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      <prefix>pwscf</prefix>
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      <outdir>/var/www/html/data/material_modeling/PbTiO3.cif-QuantumEspresso-farhie-20241122-140358/</outdir>
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      <verbosity>high</verbosity>
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      <force_symmorphic>false</force_symmorphic>
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      <uspp>true</uspp>
      <paw>true</paw>
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      <species name="Ti">
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        <pseudo_file>ti_pbe_v1.4.uspp.F.UPF</pseudo_file>
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      <species name="O">
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      <etxc>-4.242300226719904e1</etxc>
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      <nbnd>26</nbnd>
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      <num_of_atomic_wfc>31</num_of_atomic_wfc>
      <wf_collected>true</wf_collected>
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      </ks_energies>
      <ks_energies>
        <k_point weight="2.000000000000e-3">4.500000000000000e-1 4.500000000000000e-1 4.202229681131623e-1</k_point>
        <npw>1177</npw>
        <eigenvalues size="26">
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          -2.426243447817214e-1 -2.358380131525887e-1 -1.790100411893029e-1 -1.784482882960465e-1 -1.717159640122578e-1
          -1.675429390607677e-1 -1.673009156546328e-1 1.293747814835812e-1 1.959289254774995e-1 1.985388838862545e-1
          2.089861767985385e-1 2.338406731706520e-1 2.427136496393307e-1 2.476109850482928e-1 3.570767547282202e-1
          3.577247054115096e-1 3.661003822607032e-1 5.125057762368276e-1 5.132956470821197e-1 5.235762492333786e-1
          6.234973737475147e-1
          </eigenvalues>
        <occupations size="26">
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          -1.713497559197238e-86
          </occupations>
      </ks_energies>
    </band_structure>
    <forces rank="2" dims="3 5" order="F">
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      0.000000000000000e0 0.000000000000000e0 2.938975436321901e-3
      0.000000000000000e0 0.000000000000000e0 -4.425682659394070e-3
      0.000000000000000e0 0.000000000000000e0 9.009399282630742e-4
      0.000000000000000e0 0.000000000000000e0 9.009399282630742e-4
      </forces>
    <stress rank="2" dims="3 3" order="F">
      -8.916726323655727e-4 0.000000000000000e0 0.000000000000000e0
      0.000000000000000e0 -8.916726323655727e-4 0.000000000000000e0
      0.000000000000000e0 0.000000000000000e0 -8.806290591001423e-4
      </stress>
  </output>
  <status>0</status>
  <timing_info>
    <total label="PWSCF">
      <cpu>2.021550760000000e2</cpu>
      <wall>2.155025739669800e2</wall>
    </total>
    <partial label="electrons" calls="1">
      <cpu>1.941787130000000e2</cpu>
      <wall>2.062099559307099e2</wall>
    </partial>
  </timing_info>
  <closed DATE="22 Nov 2024" TIME="14: 7:53"></closed>
</qes:espresso>
