<?xml version="1.0" encoding="UTF-8"?>
<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=" 4Nov2026" TIME="10:21:45">This run was terminated on:  10:21:45   4 Nov 2026</created>
    <job></job>
  </general_info>
  <parallel_info>
    <nprocs>8</nprocs>
    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
    <nbgrp>1</nbgrp>
    <npool>2</npool>
    <ndiag>4</ndiag>
  </parallel_info>
  <input>
    <control_variables>
      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>Ga2N2</prefix>
      <pseudo_dir>/usr/share/espresso/pseudo</pseudo_dir>
      <outdir>/var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102016</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="Ga">
        <mass>6.972300000000001e1</mass>
        <pseudo_file>Ga.pbe-dn-kjpaw_psl.1.0.0.UPF</pseudo_file>
      </species>
      <species name="N">
        <mass>1.400700000000000e1</mass>
        <pseudo_file>N.pbe-n-radius_5.UPF</pseudo_file>
      </species>
    </atomic_species>
    <atomic_structure nat="4" alat="6.026205086493e0">
      <atomic_positions>
        <atom name="Ga" index="1">3.013102573293299e0 1.739615546990633e0 4.900376456640981e0</atom>
        <atom name="Ga" index="2">-3.004664538154974e-8 3.479231146326680e0 9.806443028498492e0</atom>
        <atom name="N" index="3">3.013102573293299e0 1.739615546990633e0 8.591306615872687e0</atom>
        <atom name="N" index="4">-3.004664538154974e-8 3.479231146326680e0 3.685240044015177e0</atom>
      </atomic_positions>
      <cell>
        <a1>6.026205086493307e0 0.000000000000000e0 0.000000000000000e0</a1>
        <a2>-3.013102543246653e0 5.218846693318201e0 0.000000000000000e0</a2>
        <a3>0.000000000000000e0 0.000000000000000e0 9.812133143715021e0</a3>
      </cell>
    </atomic_structure>
    <dft>
      <functional>PBE</functional>
    </dft>
    <spin>
      <lsda>false</lsda>
      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
    </spin>
    <bands>
      <smearing degauss="4.777411926022e-3">mv</smearing>
      <tot_charge>0.000000000000000e0</tot_charge>
      <occupations>smearing</occupations>
    </bands>
    <basis>
      <gamma_only>false</gamma_only>
      <ecutwfc>1.500000000000000e1</ecutwfc>
      <ecutrho>6.000000000000000e1</ecutrho>
    </basis>
    <electron_control>
      <diagonalization>davidson</diagonalization>
      <mixing_mode>plain</mixing_mode>
      <mixing_beta>7.000000000000000e-1</mixing_beta>
      <conv_thr>3.674932250786490e-7</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="4" nk2="4" nk3="4" 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>
    </ion_control>
    <cell_control>
      <cell_dynamics>none</cell_dynamics>
      <pressure>0.000000000000000e0</pressure>
      <wmass>1.674600000000000e2</wmass>
      <cell_factor>0.000000000000000e0</cell_factor>
      <fix_volume>false</fix_volume>
      <fix_area>false</fix_area>
      <isotropic>false</isotropic>
    </cell_control>
    <symmetry_flags>
      <nosym>false</nosym>
      <nosym_evc>false</nosym_evc>
      <noinv>true</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>8</n_scf_steps>
        <scf_error>1.216238682642336e-7</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>
    </algorithmic_info>
    <atomic_species ntyp="2" pseudo_dir="/usr/share/espresso/pseudo/">
      <species name="Ga">
        <mass>6.972300000000001e1</mass>
        <pseudo_file>Ga.pbe-dn-kjpaw_psl.1.0.0.UPF</pseudo_file>
      </species>
      <species name="N">
        <mass>1.400700000000000e1</mass>
        <pseudo_file>N.pbe-n-radius_5.UPF</pseudo_file>
      </species>
    </atomic_species>
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        <atom name="Ga" index="2">-3.004664538154974e-8 3.479231146326680e0 9.806443028498492e0</atom>
        <atom name="N" index="3">3.013102573293299e0 1.739615546990633e0 8.591306615872687e0</atom>
        <atom name="N" index="4">-3.004664538154974e-8 3.479231146326680e0 3.685240044015177e0</atom>
      </atomic_positions>
      <cell>
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        <a2>-3.013102543246653e0 5.218846693318201e0 0.000000000000000e0</a2>
        <a3>0.000000000000000e0 0.000000000000000e0 9.812133143715021e0</a3>
      </cell>
    </atomic_structure>
    <symmetries>
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      <nrot>24</nrot>
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      <symmetry>
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      <symmetry>
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      <symmetry>
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      <symmetry>
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      </reciprocal_lattice>
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    <dft>
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      <wf_collected>true</wf_collected>
      <fermi_energy>3.856892299932106e-1</fermi_energy>
      <starting_k_points>
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      <occupations_kind>smearing</occupations_kind>
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          -1.930772553582773e-1 -1.894255235486347e-1 -1.400064573832936e-1 -1.378356596033820e-1 -1.361202334235373e-1
          -1.350950400265429e-1 -1.333602776910249e-1 -1.328433906089115e-1 -1.307909556958083e-1 -1.302888150970033e-1
          -8.729760043484013e-2 -5.885409701422820e-2 1.384466582110098e-1 1.653075596401089e-1 2.160623872405179e-1
          2.501377590979986e-1 2.760750023087359e-1 3.153605847618852e-1 5.884571254229596e-1 6.038020721707951e-1
          6.610806719028311e-1 6.684332692116564e-1
          </eigenvalues>
        <occupations size="22">
          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 0.000000000000000e0
          </occupations>
      </ks_energies>
    </band_structure>
    <forces rank="2" dims="3 4" order="F">
      7.058607893785834e-23 1.222586750274382e-22 -1.190710057875113e-5
      0.000000000000000e0 -4.075289167581272e-23 -1.190710057875113e-5
      1.764651973446458e-23 3.056466875685954e-23 1.190710057875112e-5
      -8.823259867232293e-24 -5.094111459476590e-24 1.190710057875113e-5
      </forces>
    <stress rank="2" dims="3 3" order="F">
      3.526267487189719e-4 0.000000000000000e0 0.000000000000000e0
      0.000000000000000e0 3.526267487189723e-4 0.000000000000000e0
      0.000000000000000e0 0.000000000000000e0 3.658615553468470e-4
      </stress>
  </output>
  <status>0</status>
  <timing_info>
    <total label="PWSCF">
      <cpu>4.149624000000000e0</cpu>
      <wall>1.320826911926270e1</wall>
    </total>
    <partial label="electrons" calls="1">
      <cpu>3.234156000000000e0</cpu>
      <wall>1.174966907501221e1</wall>
    </partial>
  </timing_info>
  <closed DATE=" 4 Nov 2026" TIME="10:21:45"></closed>
</qes:espresso>
