3_epc/displacements/group_7/tmp/scf.xml

<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
<!-- All quantities are in Hartree atomic units unless otherwise specified -->
  <general_info>
    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
    <created DATE="19Feb2026" TIME="20:39:44">This run was terminated on:  20:39:44  19 Feb 2026</created>
    <job></job>
  </general_info>
  <parallel_info>
    <nprocs>8</nprocs>
    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
    <nbgrp>1</nbgrp>
    <npool>1</npool>
    <ndiag>8</ndiag>
  </parallel_info>
  <input>
    <control_variables>
      <title></title>
      <calculation>nscf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>scf</prefix>
      <pseudo_dir>/home/apolyukhin/scripts/ml/diamond-qe/pseudos/</pseudo_dir>
      <outdir>./tmp/</outdir>
      <stress>false</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-05</etot_conv_thr>
      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
      <verbosity>high</verbosity>
      <print_every>100000</print_every>
      <fcp>false</fcp>
      <rism>false</rism>
    </control_variables>
    <atomic_species ntyp="1">
      <species name="C">
        <mass>1.201100000000000E+01</mass>
        <pseudo_file>C.upf</pseudo_file>
      </species>
    </atomic_species>
    <atomic_structure nat="2" alat="4.76636150711855">
      <atomic_positions>
        <atom name="C" index="1">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</atom>
        <atom name="C" index="2">1.685163271635031E+00   1.685870378276984E+00   1.685870378276984E+00</atom>
      </atomic_positions>
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        <a2>3.370326543270061E+00   0.000000000000000E+00   3.370326543270061E+00</a2>
        <a3>3.370326543270061E+00   3.370326543270061E+00   0.000000000000000E+00</a3>
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    <dft>
      <functional>PBE</functional>
    </dft>
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      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
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      <tot_charge>0.000000000000000E+00</tot_charge>
      <occupations>fixed</occupations>
    </bands>
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      <gamma_only>false</gamma_only>
      <ecutwfc>3.000000000000000E+01</ecutwfc>
      <ecutrho>1.200000000000000E+02</ecutrho>
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      <mixing_mode>plain</mixing_mode>
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      <conv_thr>5.000000000000000E-14</conv_thr>
      <mixing_ndim>8</mixing_ndim>
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      <real_space_beta>false</real_space_beta>
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      <tbeta_smoothing>false</tbeta_smoothing>
      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
      <diago_full_acc>false</diago_full_acc>
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      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
      <diago_rmm_ndim>4</diago_rmm_ndim>
      <diago_gs_nblock>16</diago_gs_nblock>
      <diago_rmm_conv>false</diago_rmm_conv>
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  <output>
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        <scf_error>0.000000000000000E+00</scf_error>
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      <uspp>false</uspp>
      <paw>false</paw>
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   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
        </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">
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   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
        </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">
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
        </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">
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
        </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">
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
        </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">
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
        </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">
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
        </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">
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
        </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">
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
        </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">
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
        </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">
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
        </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">
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
        </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">
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
        </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">
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
        </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">
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
        </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">
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
        </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">
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
        </rotation>
      </symmetry>
      <symmetry>
        <info name="inversion" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="           3           3">
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
        </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">
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
        </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">
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
        </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">
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
        </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">
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
        </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">
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
        </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">
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
        </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">
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
        </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">
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
        </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">
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
        </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="           3           3">
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
        </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">
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
        </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">
   0.000000000000000E+00   1.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00  -1.000000000000000E+00  -1.000000000000000E+00
   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
        </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">
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
        </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">
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
        </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">
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
        </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">
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
        </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">
  -1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
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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">
   0.000000000000000E+00  -1.000000000000000E+00   0.000000000000000E+00
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -1.000000000000000E+00
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    <basis_set>
      <gamma_only>false</gamma_only>
      <ecutwfc>3.000000000000000E+01</ecutwfc>
      <ecutrho>1.200000000000000E+02</ecutrho>
      <fft_grid nr1="24" nr2="24" nr3="24"></fft_grid>
      <fft_smooth nr1="24" nr2="24" nr3="24"></fft_smooth>
      <fft_box nr1="24" nr2="24" nr3="24"></fft_box>
      <ngm>4909</ngm>
      <ngms>4909</ngms>
      <npwx>620</npwx>
      <reciprocal_lattice>
        <b1>
  -7.071067811865471E-01   7.071067811865471E-01   7.071067811865471E-01
        </b1>
        <b2>7.071067811865471E-01  -7.071067811865471E-01   7.071067811865471E-01</b2>
        <b3>7.071067811865471E-01   7.071067811865471E-01  -7.071067811865471E-01</b3>
      </reciprocal_lattice>
    </basis_set>
    <dft>
      <functional>PBE</functional>
    </dft>
    <magnetization>
      <lsda>false</lsda>
      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
      <absolute>0.000000000000000E+00</absolute>
    </magnetization>
    <total_energy>
      <etot>0.000000000000000E+00</etot>
      <eband>0.000000000000000E+00</eband>
      <ehart>9.655352516579548E-01</ehart>
      <vtxc>-4.769238362112759E+00</vtxc>
      <etxc>-4.338923694181429E+00</etxc>
      <ewald>0.000000000000000E+00</ewald>
    </total_energy>
    <band_structure>
      <lsda>false</lsda>
      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
      <nbnd>8</nbnd>
      <nelec>8.000000000000000E+00</nelec>
      <num_of_atomic_wfc>8</num_of_atomic_wfc>
      <wf_collected>true</wf_collected>
      <fermi_energy>4.914410406831317E-01</fermi_energy>
      <highestOccupiedLevel>4.914410406831317E-01</highestOccupiedLevel>
      <lowestUnoccupiedLevel>6.454707613944384E-01</lowestUnoccupiedLevel>
      <starting_k_points>
        <nk>216</nk>
        <k_point weight="4.629629630000000E-003">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</k_point>
        <k_point weight="4.629629630000000E-003">1.178511301979936E-01   1.178511301979936E-01  -1.178511301979936E-01</k_point>
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  </output>
  <exit_status>0</exit_status>
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      <wall>3.155014038085938E+00</wall>
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    <partial label="c_bands" calls="1">
      <cpu>2.192850000000000E+00</cpu>
      <wall>3.152601003646851E+00</wall>
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    <partial label="init_us_2" calls="216">
      <cpu>2.648999999998569E-03</cpu>
      <wall>4.090309143066406E-03</wall>
    </partial>
    <partial label="init_us_2:cp" calls="216">
      <cpu>2.051000000000247E-03</cpu>
      <wall>3.187656402587891E-03</wall>
    </partial>
    <partial label="wfcinit:atom" calls="216">
      <cpu>1.895999999999454E-03</cpu>
      <wall>2.956628799438477E-03</wall>
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    <partial label="atomic_wfc" calls="216">
      <cpu>1.334999999998754E-03</cpu>
      <wall>2.107143402099609E-03</wall>
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    <partial label="wfcinit:wfcr" calls="216">
      <cpu>9.117200000000025E-02</cpu>
      <wall>1.480402946472168E-01</wall>
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    <partial label="wfcrot" calls="216">
      <cpu>9.062200000000020E-02</cpu>
      <wall>1.471383571624756E-01</wall>
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    <partial label="rotwfck" calls="216">
      <cpu>9.002000000000132E-02</cpu>
      <wall>1.461322307586670E-01</wall>
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    <partial label="rotwfck:hpsi" calls="216">
      <cpu>7.987700000000242E-02</cpu>
      <wall>1.291317939758301E-01</wall>
    </partial>
    <partial label="h_psi_bgrp" calls="6472">
      <cpu>1.613148999999982E+00</cpu>
      <wall>2.330048799514771E+00</wall>
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    <partial label="h_psi" calls="6472">
      <cpu>1.594086999999999E+00</cpu>
      <wall>2.302985191345215E+00</wall>
    </partial>
    <partial label="h_psi:pot" calls="6472">
      <cpu>1.572925000000009E+00</cpu>
      <wall>2.271838188171387E+00</wall>
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    <partial label="vloc_psi" calls="6472">
      <cpu>1.425125000000014E+00</cpu>
      <wall>2.057218074798584E+00</wall>
    </partial>
    <partial label="fftw" calls="75632">
      <cpu>1.241682000000047E+00</cpu>
      <wall>1.794471740722656E+00</wall>
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    <partial label="h_psi:calbec" calls="6472">
      <cpu>7.905300000000492E-02</cpu>
      <wall>1.155154705047607E-01</wall>
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    <partial label="calbec" calls="6472">
      <cpu>6.001899999999294E-02</cpu>
      <wall>8.770990371704102E-02</wall>
    </partial>
    <partial label="add_vuspsi" calls="6472">
      <cpu>3.096200000000238E-02</cpu>
      <wall>4.494690895080566E-02</wall>
    </partial>
    <partial label="rotwfck:hc" calls="216">
      <cpu>3.515999999998520E-03</cpu>
      <wall>5.866289138793945E-03</wall>
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    <partial label="rotwfck:diag" calls="216">
      <cpu>4.486000000000878E-03</cpu>
      <wall>7.642745971679688E-03</wall>
    </partial>
    <partial label="cdiaghg" calls="6042">
      <cpu>2.594760000000036E-01</cpu>
      <wall>3.621542453765869E-01</wall>
    </partial>
    <partial label="rotwfck:evc" calls="216">
      <cpu>7.720000000017713E-04</cpu>
      <wall>1.238107681274414E-03</wall>
    </partial>
    <partial label="cegterg" calls="430">
      <cpu>2.078960999999996E+00</cpu>
      <wall>2.968603372573853E+00</wall>
    </partial>
    <partial label="cegterg:init" calls="430">
      <cpu>7.682999999998330E-03</cpu>
      <wall>1.146650314331055E-02</wall>
    </partial>
    <partial label="cegterg:upda" calls="5826">
      <cpu>2.343099999999598E-02</cpu>
      <wall>3.280997276306152E-02</wall>
    </partial>
    <partial label="g_psi" calls="5826">
      <cpu>1.357799999999276E-02</cpu>
      <wall>1.903533935546875E-02</wall>
    </partial>
    <partial label="cegterg:over" calls="5826">
      <cpu>1.165779999999903E-01</cpu>
      <wall>1.667976379394531E-01</wall>
    </partial>
    <partial label="cegterg:diag" calls="5826">
      <cpu>2.737660000000002E-01</cpu>
      <wall>3.815259933471680E-01</wall>
    </partial>
    <partial label="cegterg:last" calls="4381">
      <cpu>3.090399999999782E-02</cpu>
      <wall>4.191470146179199E-02</wall>
    </partial>
    <partial label="davcio" calls="216">
      <cpu>5.561000000000149E-03</cpu>
      <wall>8.748054504394531E-03</wall>
    </partial>
    <partial label="ions" calls="1">
      <cpu>1.999999999835467E-06</cpu>
      <wall>3.099441528320312E-06</wall>
    </partial>
  </timing_info>
  <closed DATE="19 Feb 2026" TIME="20:39:44"></closed>
</qes:espresso>