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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=" 9Oct2023" TIME=" 9:15:32">This run was terminated on:   9:15:32   9 Oct 2023</created>
    <job></job>
  </general_info>
  <parallel_info>
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    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
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    <ndiag>8</ndiag>
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    <control_variables>
      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>pwscf</prefix>
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      <outdir>/var/www/html/data/material_modeling/CuO.cif-QuantumEspresso-farhie-20231009-091136/</outdir>
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      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
      <verbosity>high</verbosity>
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        <pseudo_file>Cu.paw.z_11.ld1.psl.v1.0.0-low.upf</pseudo_file>
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      <species name="O">
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        <pseudo_file>O.pbe-n-kjpaw_psl.0.1.UPF</pseudo_file>
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      <upscale>1.000000000000000e2</upscale>
      <remove_rigid_rot>false</remove_rigid_rot>
      <refold_pos>false</refold_pos>
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    <cell_control>
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      <pressure>0.000000000000000e0</pressure>
      <wmass>3.181800000000001e2</wmass>
      <cell_factor>0.000000000000000e0</cell_factor>
      <fix_volume>false</fix_volume>
      <fix_area>false</fix_area>
      <isotropic>false</isotropic>
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      <nosym_evc>false</nosym_evc>
      <noinv>false</noinv>
      <no_t_rev>false</no_t_rev>
      <force_symmorphic>false</force_symmorphic>
      <use_all_frac>false</use_all_frac>
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        <convergence_achieved>true</convergence_achieved>
        <n_scf_steps>9</n_scf_steps>
        <scf_error>4.568719605433455e-8</scf_error>
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      <real_space_q>false</real_space_q>
      <real_space_beta>false</real_space_beta>
      <uspp>true</uspp>
      <paw>true</paw>
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    <atomic_species ntyp="2" pseudo_dir="/usr/share/espresso/pseudo/">
      <species name="Cu">
        <mass>6.354600000000000e1</mass>
        <pseudo_file>Cu.paw.z_11.ld1.psl.v1.0.0-low.upf</pseudo_file>
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      <species name="O">
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        <pseudo_file>O.pbe-n-kjpaw_psl.0.1.UPF</pseudo_file>
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        <atom name="Cu" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
        <atom name="Cu" index="2">3.999718726337921e0 3.999718726337921e0 0.000000000000000e0</atom>
        <atom name="Cu" index="3">3.999718726337921e0 0.000000000000000e0 3.999718726337921e0</atom>
        <atom name="Cu" index="4">0.000000000000000e0 3.999718726337921e0 3.999718726337921e0</atom>
        <atom name="O" index="5">0.000000000000000e0 0.000000000000000e0 3.999718726337921e0</atom>
        <atom name="O" index="6">3.999718726337921e0 0.000000000000000e0 0.000000000000000e0</atom>
        <atom name="O" index="7">0.000000000000000e0 3.999718726337921e0 0.000000000000000e0</atom>
        <atom name="O" index="8">3.999718726337921e0 3.999718726337921e0 3.999718726337921e0</atom>
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      <cell>
        <a1>7.999437452675841e0 0.000000000000000e0 0.000000000000000e0</a1>
        <a2>0.000000000000000e0 7.999437452675841e0 0.000000000000000e0</a2>
        <a3>0.000000000000000e0 0.000000000000000e0 7.999437452675841e0</a3>
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      <nrot>48</nrot>
      <space_group>0</space_group>
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      <symmetry>
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      <symmetry>
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      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
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      <symmetry>
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      <symmetry>
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          </equivalent_atoms>
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      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
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      <symmetry>
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          </equivalent_atoms>
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      <symmetry>
        <info name="180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info>
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      <symmetry>
        <info name=" 90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
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          </equivalent_atoms>
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      <symmetry>
        <info name=" 90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
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          </equivalent_atoms>
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      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
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          </equivalent_atoms>
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      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,1,1]" class="not found">crystal_symmetry</info>
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          </equivalent_atoms>
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      <symmetry>
        <info name="120 deg rotation - cart. axis [1,1,-1]" class="not found">crystal_symmetry</info>
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          1 3 4 2 7 5 6 8
          </equivalent_atoms>
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      <symmetry>
        <info name="120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
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          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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          1 3 4 2 7 5 6 8
          </equivalent_atoms>
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      <symmetry>
        <info name="120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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        <equivalent_atoms nat="8" size="8">
          1 4 2 3 6 7 5 8
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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        <equivalent_atoms nat="8" size="8">
          1 4 2 3 6 7 5 8
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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        <equivalent_atoms nat="8" size="8">
          1 4 2 3 6 7 5 8
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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        <equivalent_atoms nat="8" size="8">
          1 4 2 3 6 7 5 8
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="inversion" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          1 2 3 4 5 6 7 8
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          1 2 3 4 5 6 7 8
          </equivalent_atoms>
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      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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        <equivalent_atoms nat="8" size="8">
          1 2 3 4 5 6 7 8
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
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          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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        <equivalent_atoms nat="8" size="8">
          1 2 3 4 5 6 7 8
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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        <equivalent_atoms nat="8" size="8">
          1 2 4 3 5 7 6 8
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          1 2 4 3 5 7 6 8
          </equivalent_atoms>
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      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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          </equivalent_atoms>
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      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
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          1 2 4 3 5 7 6 8
          </equivalent_atoms>
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      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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          </equivalent_atoms>
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      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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          1 4 3 2 6 5 7 8
          </equivalent_atoms>
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      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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          </equivalent_atoms>
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      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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          1 4 3 2 6 5 7 8
          </equivalent_atoms>
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      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
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          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          1 3 2 4 7 6 5 8
          </equivalent_atoms>
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  <status>0</status>
  <timing_info>
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  </timing_info>
  <closed DATE=" 9 Oct 2023" TIME=" 9:15:32"></closed>
</qes:espresso>
