<?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="20Oct2026" TIME=" 4:58:12">This run was terminated on:   4:58:12  20 Oct 2026</created>
    <job></job>
  </general_info>
  <parallel_info>
    <nprocs>3</nprocs>
    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
    <nbgrp>1</nbgrp>
    <npool>3</npool>
    <ndiag>1</ndiag>
  </parallel_info>
  <input>
    <control_variables>
      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>C4</prefix>
      <pseudo_dir>/usr/share/espresso/pseudo</pseudo_dir>
      <outdir>/var/lib/material-modelling/data/C_mp-48_conventional_standard.cif-QuantumEspresso-farhi-20261020-045048</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="1">
      <species name="C">
        <mass>1.201100000000000e1</mass>
        <pseudo_file>C.pbe-n-kjpaw_psl.1.0.0.UPF</pseudo_file>
      </species>
    </atomic_species>
    <atomic_structure nat="4" alat="4.663322775728e0">
      <atomic_positions>
        <atom name="C" index="1">0.000000000000000e0 0.000000000000000e0 4.103085800491888e0</atom>
        <atom name="C" index="2">0.000000000000000e0 0.000000000000000e0 1.230925740147566e1</atom>
        <atom name="C" index="3">2.331661411107462e0 1.346185316416772e0 4.103085800491888e0</atom>
        <atom name="C" index="4">-2.324363133289697e-8 2.692370673273683e0 1.230925740147566e1</atom>
      </atomic_positions>
      <cell>
        <a1>4.663322775727662e0 0.000000000000000e0 0.000000000000000e0</a1>
        <a2>-2.331661387863831e0 4.038555989826723e0 0.000000000000000e0</a2>
        <a3>0.000000000000000e0 0.000000000000000e0 1.641234320196755e1</a3>
      </cell>
    </atomic_structure>
    <dft>
      <functional>PBE</functional>
    </dft>
    <spin>
      <lsda>false</lsda>
      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
    </spin>
    <bands>
      <smearing degauss="4.779411764706e-3">mp</smearing>
      <tot_charge>0.000000000000000e0</tot_charge>
      <occupations>smearing</occupations>
    </bands>
    <basis>
      <gamma_only>false</gamma_only>
      <ecutwfc>7.500000000000000e0</ecutwfc>
      <ecutrho>3.000000000000000e1</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>200</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>4.804400000000000e1</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>true</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>5</n_scf_steps>
        <scf_error>2.370562298814401e-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>
    </algorithmic_info>
    <atomic_species ntyp="1" pseudo_dir="/usr/share/espresso/pseudo/">
      <species name="C">
        <mass>1.201100000000000e1</mass>
        <pseudo_file>C.pbe-n-kjpaw_psl.1.0.0.UPF</pseudo_file>
      </species>
    </atomic_species>
    <atomic_structure nat="4" alat="4.663322775728e0">
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        <atom name="C" index="1">0.000000000000000e0 0.000000000000000e0 4.103085800491888e0</atom>
        <atom name="C" index="2">0.000000000000000e0 0.000000000000000e0 1.230925740147566e1</atom>
        <atom name="C" index="3">2.331661411107462e0 1.346185316416772e0 4.103085800491888e0</atom>
        <atom name="C" index="4">-2.324363133289697e-8 2.692370673273683e0 1.230925740147566e1</atom>
      </atomic_positions>
      <cell>
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        <a2>-2.331661387863831e0 4.038555989826723e0 0.000000000000000e0</a2>
        <a3>0.000000000000000e0 0.000000000000000e0 1.641234320196755e1</a3>
      </cell>
    </atomic_structure>
    <symmetries>
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      <nrot>24</nrot>
      <space_group>0</space_group>
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        <equivalent_atoms nat="4" size="4">
          1 2 3 4
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      <symmetry>
        <info name="180 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="180 deg rotation - cart. axis [0,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="180 deg rotation - cart. axis [1,0,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name=" 60 deg rotation - cryst. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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      </symmetry>
      <symmetry>
        <info name=" 60 deg rotation - cryst. axis [0,0,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cryst. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      </symmetry>
      <symmetry>
        <info name="120 deg rotation - cryst. axis [0,0,-1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="180 deg rotation - cryst. axis [1,-1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="180 deg rotation - cryst. axis [2,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cryst. axis [0,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="180 deg rotation - cryst. axis [1,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="inversion" class="not found">lattice_symmetry</info>
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      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          </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" order="F">
          1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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      </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" order="F">
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      </symmetry>
      <symmetry>
        <info name="inv.  60 deg rotation - cryst. axis [0,0,1]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="inv.  60 deg rotation - cryst. axis [0,0,-1]" class="not found">lattice_symmetry</info>
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      <symmetry>
        <info name="inv. 120 deg rotation - cryst. axis [0,0,1]" class="not found">lattice_symmetry</info>
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      <symmetry>
        <info name="inv. 120 deg rotation - cryst. axis [0,0,-1]" class="not found">lattice_symmetry</info>
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cryst. axis [1,-1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cryst. axis [2,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="inv. 180 deg rotation - cryst. axis [0,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="inv. 180 deg rotation - cryst. axis [1,1,0]" class="not found">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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    <basis_set>
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      <ecutwfc>7.500000000000000e0</ecutwfc>
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      <fft_grid nr1="12" nr2="12" nr3="45"></fft_grid>
      <fft_smooth nr1="12" nr2="12" nr3="45"></fft_smooth>
      <fft_box nr1="12" nr2="12" nr3="45"></fft_box>
      <ngm>2393</ngm>
      <ngms>2393</ngms>
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      <reciprocal_lattice>
        <b1>1.000000000000000e0 5.773502691896249e-1 0.000000000000000e0</b1>
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        <b3>0.000000000000000e0 0.000000000000000e0 2.841350999270239e-1</b3>
      </reciprocal_lattice>
    </basis_set>
    <dft>
      <functional>PBE</functional>
    </dft>
    <magnetization>
      <lsda>false</lsda>
      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
      <total>0.000000000000000e0</total>
      <absolute>0.000000000000000e0</absolute>
    </magnetization>
    <total_energy>
      <etot>-3.659190992272946e1</etot>
      <eband>-2.737181253073675e0</eband>
      <ehart>1.135803697803221e1</ehart>
      <vtxc>-9.121379714346379e0</vtxc>
      <etxc>-9.286681890767278e0</etxc>
      <ewald>-1.029261211538786e1</ewald>
      <demet>4.672881992066571e-41</demet>
    </total_energy>
    <band_structure>
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      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
      <nbnd>12</nbnd>
      <nelec>1.600000000000000e1</nelec>
      <num_of_atomic_wfc>16</num_of_atomic_wfc>
      <wf_collected>true</wf_collected>
      <fermi_energy>1.623524113296345e-1</fermi_energy>
      <starting_k_points>
        <monkhorst_pack nk1="4" nk2="4" nk3="4" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
      </starting_k_points>
      <nks>64</nks>
      <occupations_kind>smearing</occupations_kind>
      <smearing degauss="4.779411764706e-3">mp</smearing>
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          4.861877756240060e-1 4.861945471161317e-1
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          </occupations>
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      <ks_energies>
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        <npw>284</npw>
        <eigenvalues size="12">
          -5.783961023188288e-1 -5.783832091931787e-1 -1.119812409945981e-1 -1.116133491122000e-1 8.416213876422169e-2
          8.416227194913464e-2 8.416387191624128e-2 8.416392697229142e-2 2.542264890649123e-1 2.573485237749735e-1
          4.915133293991556e-1 4.915189503946539e-1
          </eigenvalues>
        <occupations size="12">
          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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          -2.688639062075900e-86 -2.688684975266791e-86
          </occupations>
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      <ks_energies>
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  <closed DATE="20 Oct 2026" TIME=" 4:58:12"></closed>
</qes:espresso>
