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    <creator NAME="PWSCF" VERSION="6.7MaX">XML file generated by PWSCF</creator>
    <created DATE=" 8Nov2024" TIME="14:57:45">This run was terminated on:  14:57:45   8 Nov 2024</created>
    <job></job>
  </general_info>
  <parallel_info>
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    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
    <nbgrp>1</nbgrp>
    <npool>1</npool>
    <ndiag>32</ndiag>
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  <input>
    <control_variables>
      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>pwscf</prefix>
      <pseudo_dir>/usr/share/espresso/pseudo</pseudo_dir>
      <outdir>/var/www/html/data/material_modeling/Mn2O3_Ia-3.cif-QuantumEspresso-rueff-20241108-133002/</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="Mn">
        <mass>5.493804400000000e1</mass>
        <pseudo_file>mn_pbe_v1.5.uspp.F.UPF</pseudo_file>
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      <species name="O">
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        <a3>0.000000000000000e0 0.000000000000000e0 1.780049846425954e1</a3>
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      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
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    <bands>
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      <tot_charge>0.000000000000000e0</tot_charge>
      <occupations>smearing</occupations>
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    <basis>
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      <ecutwfc>1.000000000000000e1</ecutwfc>
      <ecutrho>4.000000000000000e1</ecutrho>
    </basis>
    <electron_control>
      <diagonalization>davidson</diagonalization>
      <mixing_mode>plain</mixing_mode>
      <mixing_beta>7.000000000000000e-1</mixing_beta>
      <conv_thr>5.000000000000000e-6</conv_thr>
      <mixing_ndim>8</mixing_ndim>
      <max_nstep>100</max_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>0.000000000000000e0</diago_thr_init>
      <diago_full_acc>false</diago_full_acc>
      <diago_cg_maxiter>20</diago_cg_maxiter>
      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
    </electron_control>
    <k_points_IBZ>
      <monkhorst_pack nk1="3" nk2="3" nk3="3" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
    </k_points_IBZ>
    <ion_control>
      <ion_dynamics>none</ion_dynamics>
      <upscale>1.000000000000000e2</upscale>
      <remove_rigid_rot>false</remove_rigid_rot>
      <refold_pos>false</refold_pos>
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    <cell_control>
      <cell_dynamics>none</cell_dynamics>
      <pressure>0.000000000000000e0</pressure>
      <wmass>2.525969407999995e3</wmass>
      <cell_factor>0.000000000000000e0</cell_factor>
      <fix_volume>false</fix_volume>
      <fix_area>false</fix_area>
      <isotropic>false</isotropic>
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      <nosym>false</nosym>
      <nosym_evc>false</nosym_evc>
      <noinv>false</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>33</n_scf_steps>
        <scf_error>2.238786101412020e-6</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>
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      <species name="Mn">
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        <pseudo_file>mn_pbe_v1.5.uspp.F.UPF</pseudo_file>
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      <species name="O">
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        <pseudo_file>O.pbe-n-kjpaw_psl.0.1.UPF</pseudo_file>
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        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
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        <info name="120 deg rotation - cart. axis [-1,1,-1]" class="not found">lattice_symmetry</info>
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  <closed DATE=" 8 Nov 2024" TIME="14:57:45"></closed>
</qes:espresso>
