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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=" 9Oct2026" TIME="10:23: 9">This run was terminated on:  10:23: 9   9 Oct 2026</created>
    <job></job>
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    <ndiag>1</ndiag>
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      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>B6La</prefix>
      <pseudo_dir>/usr/share/espresso/pseudo</pseudo_dir>
      <outdir>/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhi-20261009-091853</outdir>
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      <wf_collect>true</wf_collect>
      <disk_io>low</disk_io>
      <max_seconds>10000000</max_seconds>
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      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
      <verbosity>high</verbosity>
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        <mass>1.389054700000000e2</mass>
        <pseudo_file>La.paw.z_11.atompaw.wentzcovitch.v1.2.upf</pseudo_file>
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        <pseudo_file>b_pbe_v1.4.uspp.F.UPF</pseudo_file>
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      <conv_thr>5.000000000000000e-6</conv_thr>
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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>2.037654700000000e2</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>
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  </input>
  <output>
    <convergence_info>
      <scf_conv>
        <convergence_achieved>true</convergence_achieved>
        <n_scf_steps>9</n_scf_steps>
        <scf_error>3.534306160497334e-8</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>true</paw>
    </algorithmic_info>
    <atomic_species ntyp="2" pseudo_dir="/usr/share/espresso/pseudo/">
      <species name="La">
        <mass>1.389054700000000e2</mass>
        <pseudo_file>La.paw.z_11.atompaw.wentzcovitch.v1.2.upf</pseudo_file>
      </species>
      <species name="B">
        <mass>1.081000000000000e1</mass>
        <pseudo_file>b_pbe_v1.4.uspp.F.UPF</pseudo_file>
      </species>
    </atomic_species>
    <atomic_structure nat="7" alat="7.855591500069e0">
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        <atom name="La" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
        <atom name="B" index="2">1.551479321263692e0 3.927795750034663e0 3.927795750034663e0</atom>
        <atom name="B" index="3">3.927795750034663e0 3.927795750034663e0 1.551479321263692e0</atom>
        <atom name="B" index="4">3.927795750034663e0 1.551479321263692e0 3.927795750034663e0</atom>
        <atom name="B" index="5">3.927795750034663e0 3.927795750034663e0 6.304112178805635e0</atom>
        <atom name="B" index="6">3.927795750034663e0 6.304112178805635e0 3.927795750034663e0</atom>
        <atom name="B" index="7">6.304112178805635e0 3.927795750034663e0 3.927795750034663e0</atom>
      </atomic_positions>
      <cell>
        <a1>7.855591500069327e0 0.000000000000000e0 0.000000000000000e0</a1>
        <a2>0.000000000000000e0 7.855591500069327e0 0.000000000000000e0</a2>
        <a3>0.000000000000000e0 0.000000000000000e0 7.855591500069327e0</a3>
      </cell>
    </atomic_structure>
    <symmetries>
      <nsym>1</nsym>
      <nrot>48</nrot>
      <space_group>0</space_group>
      <symmetry>
        <info name="identity" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
        <equivalent_atoms nat="7" size="7">
          1 2 3 4 5 6 7
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [1,1,0]" class="not found">lattice_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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          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">lattice_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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          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,0,-1]" class="not found">lattice_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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          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [1,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [-1,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,-1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [0,1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [0,1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [-1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 90 deg rotation - cart. axis [1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,-1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [1,1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [1,-1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [1,1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [1,-1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cart. axis [-1,-1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inversion" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      </symmetry>
      <symmetry>
        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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    <basis_set>
      <gamma_only>false</gamma_only>
      <ecutwfc>1.500000000000000e1</ecutwfc>
      <ecutrho>6.000000000000000e1</ecutrho>
      <fft_grid nr1="27" nr2="27" nr3="27"></fft_grid>
      <fft_smooth nr1="27" nr2="27" nr3="27"></fft_smooth>
      <fft_box nr1="27" nr2="27" nr3="27"></fft_box>
      <ngm>10827</ngm>
      <ngms>10827</ngms>
      <npwx>1360</npwx>
      <reciprocal_lattice>
        <b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
        <b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
        <b3>0.000000000000000e0 0.000000000000000e0 1.000000000000000e0</b3>
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    <dft>
      <functional>PBE</functional>
    </dft>
    <magnetization>
      <lsda>false</lsda>
      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
      <total>0.000000000000000e0</total>
      <absolute>0.000000000000000e0</absolute>
    </magnetization>
    <total_energy>
      <etot>-2.484341748802317e2</etot>
      <eband>1.813378735189260e0</eband>
      <ehart>4.194430318744398e0</ehart>
      <vtxc>-1.500523345318056e1</vtxc>
      <etxc>-1.566529844803940e1</etxc>
      <ewald>-4.985923419251634e1</ewald>
      <demet>3.822993687392805e-5</demet>
    </total_energy>
    <band_structure>
      <lsda>false</lsda>
      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
      <nbnd>19</nbnd>
      <nelec>2.900000000000000e1</nelec>
      <num_of_atomic_wfc>56</num_of_atomic_wfc>
      <wf_collected>true</wf_collected>
      <fermi_energy>4.478010807540499e-1</fermi_energy>
      <starting_k_points>
        <nk>1331</nk>
        <k_point weight="7.513148009000e-4">-4.545454545454500e-1 -4.545454545454500e-1 -4.545454545454500e-1</k_point>
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      -2.445666949503715e-6 2.183212902305203e-6 -1.098661332692182e-2
      -3.373023077487516e-6 -1.098596057314393e-2 1.955224735450116e-6
      -1.098995201533786e-2 1.506389182842069e-6 2.257765447729583e-6
      </forces>
    <stress rank="2" dims="3 3" order="F">
      -7.407387287771544e-5 -3.207587498426228e-8 4.969900125887371e-9
      -3.207587498426589e-8 -7.405786145961955e-5 -3.063774719054578e-9
      4.969900125887029e-9 -3.063774719054375e-9 -7.405428217703916e-5
      </stress>
  </output>
  <status>0</status>
  <timing_info>
    <total label="PWSCF">
      <cpu>3.473851675300001e5</cpu>
      <wall>2.803642148017884e3</wall>
    </total>
    <partial label="electrons" calls="1">
      <cpu>3.354440076560000e5</cpu>
      <wall>2.703002124071122e3</wall>
    </partial>
  </timing_info>
  <closed DATE=" 9 Oct 2026" TIME="10:23: 9"></closed>
</qes:espresso>
