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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">
  <!--All quantities are in Hartree atomic units unless otherwise specified-->
  <general_info>
    <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="21Oct2026" TIME="16:54:52">This run was terminated on:  16:54:52  21 Oct 2026</created>
    <job></job>
  </general_info>
  <parallel_info>
    <nprocs>39</nprocs>
    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
    <nbgrp>1</nbgrp>
    <npool>3</npool>
    <ndiag>13</ndiag>
  </parallel_info>
  <input>
    <control_variables>
      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>H4Ni2O4</prefix>
      <pseudo_dir>/usr/share/espresso/pseudo</pseudo_dir>
      <outdir>/var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-165233</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="3">
      <species name="Ni">
        <mass>5.869340000000000e1</mass>
        <pseudo_file>ni_pbe_v1.4.uspp.F.UPF</pseudo_file>
      </species>
      <species name="H">
        <mass>1.008000000000000e0</mass>
        <pseudo_file>H.pbe-rrkjus_psl.1.0.0.UPF</pseudo_file>
      </species>
      <species name="O">
        <mass>1.599900000000000e1</mass>
        <pseudo_file>O.pbe-n-kjpaw_psl.0.1.UPF</pseudo_file>
      </species>
    </atomic_species>
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      <atomic_positions>
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        <atom name="Ni" index="2">4.650694172185577e0 5.862875301651451e-6 6.332483036413771e0</atom>
        <atom name="H" index="3">1.250078600458208e0 -1.094019145329597e-5 2.693011550456246e0</atom>
        <atom name="H" index="4">8.053068450412065e0 1.193910068277315e-5 9.967330472148452e0</atom>
        <atom name="H" index="5">6.396692094551439e0 2.973855010525886e0 2.692675327927509e0</atom>
        <atom name="H" index="6">2.906317814358625e0 2.973838640962303e0 9.967581877343648e0</atom>
        <atom name="O" index="7">1.241310532400095e0 -4.368838930261071e-5 4.545856198522026e0</atom>
        <atom name="O" index="8">8.061688767587507e0 3.974018451043010e-5 8.114614154816877e0</atom>
        <atom name="O" index="9">6.386970761708664e0 2.973870588105250e0 4.545688771810946e0</atom>
        <atom name="O" index="10">2.916292550404028e0 2.973824997706602e0 8.114878824944606e0</atom>
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        <a3>-9.905438152927239e-1 0.000000000000000e0 1.266121256292448e1</a3>
      </cell>
    </atomic_structure>
    <dft>
      <functional>PBE</functional>
    </dft>
    <spin>
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      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
    </spin>
    <bands>
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      <occupations>smearing</occupations>
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    <basis>
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    </basis>
    <electron_control>
      <diagonalization>davidson</diagonalization>
      <mixing_mode>plain</mixing_mode>
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      <conv_thr>5.000000000000000e-6</conv_thr>
      <mixing_ndim>8</mixing_ndim>
      <max_nstep>200</max_nstep>
      <real_space_q>false</real_space_q>
      <real_space_beta>false</real_space_beta>
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      <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>
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    </k_points_IBZ>
    <ion_control>
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      <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>
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      <fix_volume>false</fix_volume>
      <fix_area>false</fix_area>
      <isotropic>false</isotropic>
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      <nosym_evc>false</nosym_evc>
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      <force_symmorphic>false</force_symmorphic>
      <use_all_frac>false</use_all_frac>
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      <scf_conv>
        <convergence_achieved>true</convergence_achieved>
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        <scf_error>6.568333224119137e-7</scf_error>
      </scf_conv>
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        <pseudo_file>H.pbe-rrkjus_psl.1.0.0.UPF</pseudo_file>
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        <pseudo_file>O.pbe-n-kjpaw_psl.0.1.UPF</pseudo_file>
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        <atom name="H" index="3">1.250078600458208e0 -1.094019145329597e-5 2.693011550456246e0</atom>
        <atom name="H" index="4">8.053068450412065e0 1.193910068277315e-5 9.967330472148452e0</atom>
        <atom name="H" index="5">6.396692094551439e0 2.973855010525886e0 2.692675327927509e0</atom>
        <atom name="H" index="6">2.906317814358625e0 2.973838640962303e0 9.967581877343648e0</atom>
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        <atom name="O" index="8">8.061688767587507e0 3.974018451043010e-5 8.114614154816877e0</atom>
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        <atom name="O" index="10">2.916292550404028e0 2.973824997706602e0 8.114878824944606e0</atom>
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  <timing_info>
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  <closed DATE="21 Oct 2026" TIME="16:54:52"></closed>
</qes:espresso>
