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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=" 1Nov2026" TIME="19:15:57">This run was terminated on:  19:15:57   1 Nov 2026</created>
    <job></job>
  </general_info>
  <parallel_info>
    <nprocs>13</nprocs>
    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
    <nbgrp>1</nbgrp>
    <npool>1</npool>
    <ndiag>13</ndiag>
  </parallel_info>
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    <control_variables>
      <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-farhie-20261101-190845</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="2">
      <species name="La">
        <mass>1.389054700000000e2</mass>
        <pseudo_file>La.paw.z_11.atompaw.wentzcovitch.v1.2.upf</pseudo_file>
      </species>
      <species name="B">
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        <pseudo_file>b_pbe_v1.4.uspp.F.UPF</pseudo_file>
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        <atom name="B" index="6">3.927795750034663e0 6.304112178805635e0 3.927795750034663e0</atom>
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      <conv_thr>3.674932250786490e-7</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>false</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>
    </symmetry_flags>
  </input>
  <output>
    <convergence_info>
      <scf_conv>
        <convergence_achieved>true</convergence_achieved>
        <n_scf_steps>11</n_scf_steps>
        <scf_error>4.923153597463688e-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>
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        <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>
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      <cell>
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        <a2>0.000000000000000e0 7.855591500069327e0 0.000000000000000e0</a2>
        <a3>0.000000000000000e0 0.000000000000000e0 7.855591500069327e0</a3>
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      <nrot>48</nrot>
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      <symmetry>
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      <symmetry>
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      <symmetry>
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      <symmetry>
        <info name="180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
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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>
        <info name=" 90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
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      <symmetry>
        <info name="180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info>
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      <symmetry>
        <info name="180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info>
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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>
        <info name=" 90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
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          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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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="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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      <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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          1 3 4 2 6 7 5
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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">
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          1 5 4 7 6 2 3
          </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 1.000000000000000e0 0.000000000000000e0
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          1 5 6 2 4 7 3
          </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 -1.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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          1 3 6 7 4 2 5
          </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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        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
        <equivalent_atoms nat="7" size="7">
          1 4 2 3 7 5 6
          </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
          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
        <equivalent_atoms nat="7" size="7">
          1 6 2 5 7 3 4
          </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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        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
        <equivalent_atoms nat="7" size="7">
          1 6 7 3 2 5 4
          </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
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
        <equivalent_atoms nat="7" size="7">
          1 4 7 5 2 3 6
          </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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        <equivalent_atoms nat="7" size="7">
          1 7 5 6 3 4 2
          </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
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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        <equivalent_atoms nat="7" size="7">
          1 2 5 4 3 6 7
          </equivalent_atoms>
      </symmetry>
      <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="7" size="7">
          1 2 3 6 5 4 7
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_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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        <equivalent_atoms nat="7" size="7">
          1 7 3 4 5 6 2
          </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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        <equivalent_atoms nat="7" size="7">
          1 6 3 7 5 2 4
          </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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        <equivalent_atoms nat="7" size="7">
          1 4 3 2 5 7 6
          </equivalent_atoms>
      </symmetry>
      <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
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          1 4 5 7 3 2 6
          </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 nat="7" size="7">
          1 6 5 2 3 7 4
          </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">
          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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          1 5 7 4 2 6 3
          </equivalent_atoms>
      </symmetry>
      <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">
          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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        <equivalent_atoms nat="7" size="7">
          1 3 2 4 7 6 5
          </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 nat="7" size="7">
          1 3 7 6 2 4 5
          </equivalent_atoms>
      </symmetry>
      <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 5 2 6 7 4 3
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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        <equivalent_atoms nat="7" size="7">
          1 2 6 5 4 3 7
          </equivalent_atoms>
      </symmetry>
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  <closed DATE=" 1 Nov 2026" TIME="19:15:57"></closed>
</qes:espresso>
