3_epc/displacements/group_6/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="20:39:41">This run was terminated on:  20:39:41  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">-7.071066419536146E-04  -7.071066419536146E-04   0.000000000000000E+00</atom>
        <atom name="C" index="2">1.685163271635031E+00   1.685163271635031E+00   1.685163271635031E+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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    </atomic_structure>
    <dft>
      <functional>PBE</functional>
    </dft>
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      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
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    <bands>
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      <tot_charge>0.000000000000000E+00</tot_charge>
      <occupations>fixed</occupations>
    </bands>
    <basis>
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      <ecutwfc>3.000000000000000E+01</ecutwfc>
      <ecutrho>1.200000000000000E+02</ecutrho>
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    <electron_control>
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      <mixing_mode>plain</mixing_mode>
      <mixing_beta>7.000000000000000E-01</mixing_beta>
      <conv_thr>5.000000000000000E-14</conv_thr>
      <mixing_ndim>8</mixing_ndim>
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      <real_space_beta>false</real_space_beta>
      <tq_smoothing>false</tq_smoothing>
      <tbeta_smoothing>false</tbeta_smoothing>
      <diago_thr_init>0.000000000000000E+00</diago_thr_init>
      <diago_full_acc>false</diago_full_acc>
      <diago_cg_maxiter>20</diago_cg_maxiter>
      <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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   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
        </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="           3           3">
   0.000000000000000E+00   0.000000000000000E+00   1.000000000000000E+00
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   1.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
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      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="           3           3">
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   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="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 [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="inv. 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="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>
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    </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>9.655352548617808E-01</ehart>
      <vtxc>-4.769238363727283E+00</vtxc>
      <etxc>-4.338923695160326E+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>4.914410409830701E-01</fermi_energy>
      <highestOccupiedLevel>4.914410409830701E-01</highestOccupiedLevel>
      <lowestUnoccupiedLevel>6.454707615773201E-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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      <cpu>2.260584000000000E+00</cpu>
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      <cpu>2.939999999998832E-03</cpu>
      <wall>4.383802413940430E-03</wall>
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    <partial label="init_us_2:cp" calls="216">
      <cpu>2.278000000000002E-03</cpu>
      <wall>3.429651260375977E-03</wall>
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    <partial label="wfcinit:atom" calls="216">
      <cpu>2.131999999997802E-03</cpu>
      <wall>3.238916397094727E-03</wall>
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      <cpu>1.513999999999793E-03</cpu>
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      <cpu>9.711899999999929E-02</cpu>
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      <cpu>9.649499999999867E-02</cpu>
      <wall>1.415610313415527E-01</wall>
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      <cpu>9.580299999999875E-02</cpu>
      <wall>1.405093669891357E-01</wall>
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    <partial label="rotwfck:hpsi" calls="216">
      <cpu>8.434900000000045E-02</cpu>
      <wall>1.235730648040771E-01</wall>
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    <partial label="h_psi_bgrp" calls="6471">
      <cpu>1.668577000000008E+00</cpu>
      <wall>2.359674692153931E+00</wall>
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    <partial label="h_psi" calls="6471">
      <cpu>1.649125999999995E+00</cpu>
      <wall>2.332409858703613E+00</wall>
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    <partial label="h_psi:pot" calls="6471">
      <cpu>1.627683000000004E+00</cpu>
      <wall>2.301461935043335E+00</wall>
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    <partial label="vloc_psi" calls="6471">
      <cpu>1.474455999999999E+00</cpu>
      <wall>2.082553863525391E+00</wall>
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      <cpu>1.285744000000023E+00</cpu>
      <wall>1.815927267074585E+00</wall>
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    <partial label="h_psi:calbec" calls="6471">
      <cpu>8.283700000000760E-02</cpu>
      <wall>1.187598705291748E-01</wall>
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    <partial label="calbec" calls="6471">
      <cpu>6.377000000000033E-02</cpu>
      <wall>9.132695198059082E-02</wall>
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    <partial label="add_vuspsi" calls="6471">
      <cpu>3.194500000001144E-02</cpu>
      <wall>4.555964469909668E-02</wall>
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    <partial label="rotwfck:hc" calls="216">
      <cpu>3.917000000002169E-03</cpu>
      <wall>5.848646163940430E-03</wall>
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      <cpu>5.125999999999742E-03</cpu>
      <wall>7.523298263549805E-03</wall>
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      <cpu>2.611509999999955E-01</cpu>
      <wall>3.624515533447266E-01</wall>
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      <cpu>8.650000000005598E-04</cpu>
      <wall>1.254320144653320E-03</wall>
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    <partial label="cegterg" calls="430">
      <cpu>2.137301000000003E+00</cpu>
      <wall>3.009964466094971E+00</wall>
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    <partial label="cegterg:init" calls="430">
      <cpu>8.033999999998986E-03</cpu>
      <wall>1.165509223937988E-02</wall>
    </partial>
    <partial label="cegterg:upda" calls="5825">
      <cpu>2.320899999999293E-02</cpu>
      <wall>3.266549110412598E-02</wall>
    </partial>
    <partial label="g_psi" calls="5825">
      <cpu>1.362699999999828E-02</cpu>
      <wall>1.893186569213867E-02</wall>
    </partial>
    <partial label="cegterg:over" calls="5825">
      <cpu>1.202139999999958E-01</cpu>
      <wall>1.703257560729980E-01</wall>
    </partial>
    <partial label="cegterg:diag" calls="5825">
      <cpu>2.751500000000147E-01</cpu>
      <wall>3.820254802703857E-01</wall>
    </partial>
    <partial label="cegterg:last" calls="4380">
      <cpu>3.095499999999074E-02</cpu>
      <wall>4.193782806396484E-02</wall>
    </partial>
    <partial label="davcio" calls="216">
      <cpu>6.109000000000808E-03</cpu>
      <wall>9.016752243041992E-03</wall>
    </partial>
    <partial label="ions" calls="1">
      <cpu>2.999999999975245E-06</cpu>
      <wall>2.861022949218750E-06</wall>
    </partial>
  </timing_info>
  <closed DATE="19 Feb 2026" TIME="20:39:41"></closed>
</qes:espresso>