<?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_241104.xsd" Units="Hartree atomic units">
<!-- All quantities are in Hartree atomic units unless otherwise specified -->
  <general_info>
    <xml_format NAME="QEXSD" VERSION="24.11.04">QEXSD_24.11.04</xml_format>
    <creator NAME="PWSCF" VERSION="7.4.1">XML file generated by PWSCF</creator>
    <created DATE=" 2Oct2026" TIME=" 6:55:40">This run was terminated on:   6:55:40   2 Oct 2026</created>
    <job></job>
  </general_info>
  <parallel_info>
    <nprocs>2</nprocs>
    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
    <nbgrp>1</nbgrp>
    <npool>2</npool>
    <ndiag>1</ndiag>
  </parallel_info>
  <input>
    <control_variables>
      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>pumat</prefix>
      <pseudo_dir>/work/pseudo</pseudo_dir>
      <outdir>/work/scratch</outdir>
      <stress>true</stress>
      <forces>true</forces>
      <wf_collect>true</wf_collect>
      <disk_io>low</disk_io>
      <max_seconds>1740</max_seconds>
      <nstep>1</nstep>
      <etot_conv_thr>5.000000000000000E-005</etot_conv_thr>
      <forc_conv_thr>5.000000000000000E-004</forc_conv_thr>
      <press_conv_thr>5.000000000000000E-001</press_conv_thr>
      <verbosity>low</verbosity>
      <print_every>100000</print_every>
      <fcp>false</fcp>
      <rism>false</rism>
    </control_variables>
    <atomic_species ntyp="1">
      <species name="Si">
        <mass>2.808500000000000E+001</mass>
        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
      </species>
    </atomic_species>
    <atomic_structure nat="2" alat="7.3075229248842870">
      <atomic_positions>
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        <atom name="Si" index="2">3.653761462442144E+000  2.109500163886728E+000  1.491641870788516E+000</atom>
      </atomic_positions>
      <cell>
        <a1>7.307522924884287E+000  0.000000000000000E+000  0.000000000000000E+000</a1>
        <a2>3.653761462442144E+000  6.328500491707427E+000  0.000000000000000E+000</a2>
        <a3>3.653761462442144E+000  2.109500163839484E+000  5.966567483154065E+000</a3>
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    </atomic_structure>
    <dft>
      <functional>PBE</functional>
    </dft>
    <spin>
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      <spinorbit>false</spinorbit>
    </spin>
    <bands>
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    </bands>
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      <ecutwfc>1.500000000000000E+001</ecutwfc>
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    <electron_control>
      <diagonalization>davidson</diagonalization>
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      <mixing_beta>7.000000000000000E-001</mixing_beta>
      <conv_thr>5.000000000000000E-009</conv_thr>
      <mixing_ndim>8</mixing_ndim>
      <max_nstep>100</max_nstep>
      <exx_nstep>100</exx_nstep>
      <real_space_q>false</real_space_q>
      <real_space_beta>false</real_space_beta>
      <tq_smoothing>false</tq_smoothing>
      <tbeta_smoothing>false</tbeta_smoothing>
      <diago_thr_init>0.000000000000000E+000</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>
    </electron_control>
    <k_points_IBZ>
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    </k_points_IBZ>
    <ion_control>
      <ion_dynamics>none</ion_dynamics>
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      <refold_pos>false</refold_pos>
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      <nosym_evc>false</nosym_evc>
      <noinv>false</noinv>
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           1           1           1
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      <nelec_cond>0.000000000000000E+000</nelec_cond>
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  <output>
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        <convergence_achieved>true</convergence_achieved>
        <n_scf_steps>7</n_scf_steps>
        <scf_error>4.441204655728167E-010</scf_error>
      </scf_conv>
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    </convergence_info>
    <algorithmic_info>
      <real_space_q>false</real_space_q>
      <real_space_beta>false</real_space_beta>
      <uspp>true</uspp>
      <paw>false</paw>
    </algorithmic_info>
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        <mass>2.808500000000000E+001</mass>
        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
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        <a2>3.653761462442144E+000  6.328500491707427E+000  0.000000000000000E+000</a2>
        <a3>3.653761462442144E+000  2.109500163839484E+000  5.966567483154065E+000</a3>
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      <symmetry>
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  <exit_status>0</exit_status>
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      <cpu>3.446000000000393E-003</cpu>
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      <cpu>1.670000000001393E-004</cpu>
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      <cpu>6.260000000000043E-003</cpu>
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      <cpu>2.076000000000000E-002</cpu>
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      <cpu>5.699999999999594E-004</cpu>
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      <cpu>7.471000000000005E-003</cpu>
      <wall>7.472038269042969E-003</wall>
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      <cpu>7.440000000000779E-004</cpu>
      <wall>7.448196411132812E-004</wall>
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    <partial label="stress" calls="1">
      <cpu>9.049800000000008E-002</cpu>
      <wall>9.124302864074707E-002</wall>
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  </timing_info>
  <closed DATE=" 2 Oct 2026" TIME=" 6:55:40"></closed>
</qes:espresso>
