<?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="6.7GPU">XML file generated by PWSCF</creator>
    <created DATE="22Apr2021" TIME="12:32:35">This run was terminated on:  12:32:35  22 Apr 2021</created>
    <job></job>
  </general_info>
  <parallel_info>
    <nprocs>24</nprocs>
    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
    <nbgrp>1</nbgrp>
    <npool>1</npool>
    <ndiag>24</ndiag>
  </parallel_info>
  <input>
    <control_variables>
      <title></title>
      <calculation>scf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>Al001+H_GCSCF_vm05</prefix>
      <pseudo_dir>/home/k0006/k000600/q-e/git-worktrees/dev-rism/pseudo/</pseudo_dir>
      <outdir>/home/k0006/k000600/q-e/git-worktrees/dev-rism/tempdir/</outdir>
      <stress>false</stress>
      <forces>false</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>low</verbosity>
      <print_every>100000</print_every>
    </control_variables>
    <atomic_species ntyp="2">
      <species name="Al">
        <mass>2.698153800000000e1</mass>
        <pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
      </species>
      <species name="H">
        <mass>1.007940000000000e0</mass>
        <pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
      </species>
    </atomic_species>
    <atomic_structure nat="5" alat="1.082227686000e1">
      <atomic_positions>
        <atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
        <atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
        <atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
        <atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
        <atom name="H" index="5">5.411138430000000e0 5.411138430000000e0 3.110553670000000e0</atom>
      </atomic_positions>
      <cell>
        <a1>1.082227686000000e1 0.000000000000000e0 0.000000000000000e0</a1>
        <a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
        <a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
      </cell>
    </atomic_structure>
    <dft>
      <functional>PBE</functional>
    </dft>
    <spin>
      <lsda>false</lsda>
      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
    </spin>
    <bands>
      <smearing degauss="1.000000000000e-2">mv</smearing>
      <tot_charge>0.000000000000000e0</tot_charge>
      <occupations>smearing</occupations>
    </bands>
    <basis>
      <gamma_only>false</gamma_only>
      <ecutwfc>1.000000000000000e1</ecutwfc>
      <ecutrho>4.000000000000000e1</ecutrho>
    </basis>
    <electron_control>
      <diagonalization>davidson</diagonalization>
      <mixing_mode>plain</mixing_mode>
      <mixing_beta>1.000000000000000e-1</mixing_beta>
      <conv_thr>5.000000000000000e-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>
      <diago_rmm_ndim>4</diago_rmm_ndim>
      <diago_rmm_conv>false</diago_rmm_conv>
      <diago_gs_nblock>16</diago_gs_nblock>
    </electron_control>
    <k_points_IBZ>
      <monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</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>1.089340920000000e2</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>false</noinv>
      <no_t_rev>false</no_t_rev>
      <force_symmorphic>false</force_symmorphic>
      <use_all_frac>false</use_all_frac>
    </symmetry_flags>
    <boundary_conditions>
      <assume_isolated>esm</assume_isolated>
      <esm>
        <bc>bc3</bc>
        <nfit>4</nfit>
        <w>0.000000000000000e0</w>
        <efield>0.000000000000000e0</efield>
      </esm>
      <fcp>false</fcp>
      <fcp_mu>1.000000000000005e99</fcp_mu>
    </boundary_conditions>
  </input>
  <output>
    <convergence_info>
      <scf_conv>
        <convergence_achieved>true</convergence_achieved>
        <n_scf_steps>10</n_scf_steps>
        <scf_error>1.548174846986330e-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>false</paw>
    </algorithmic_info>
    <atomic_species ntyp="2" pseudo_dir="/home/k0006/k000600/q-e/git-worktrees/dev-rism/pseudo/">
      <species name="Al">
        <mass>2.698153800000000e1</mass>
        <pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
      </species>
      <species name="H">
        <mass>1.007940000000000e0</mass>
        <pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
      </species>
    </atomic_species>
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        <atom name="Al" index="2">5.411138430000000e0 0.000000000000000e0 0.000000000000000e0</atom>
        <atom name="Al" index="3">0.000000000000000e0 5.411138430000000e0 0.000000000000000e0</atom>
        <atom name="Al" index="4">5.411138430000000e0 5.411138430000000e0 0.000000000000000e0</atom>
        <atom name="H" index="5">3.993383168392347e0 3.993383168392347e0 2.465803379106243e0</atom>
      </atomic_positions>
      <cell>
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        <a2>0.000000000000000e0 1.082227686000000e1 0.000000000000000e0</a2>
        <a3>0.000000000000000e0 0.000000000000000e0 2.267672253000000e1</a3>
      </cell>
    </atomic_structure>
    <symmetries>
      <nsym>1</nsym>
      <nrot>16</nrot>
      <space_group>0</space_group>
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        <info name="identity">crystal_symmetry</info>
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          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
        <equivalent_atoms nat="5" size="5">
          1 2 3 4 5
          </equivalent_atoms>
      </symmetry>
      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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          </rotation>
      </symmetry>
      <symmetry>
        <info name="180 deg rotation - cart. axis [0,1,0]">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="180 deg rotation - cart. axis [1,0,0]">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="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
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      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name=" 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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      <symmetry>
        <info name="inversion">lattice_symmetry</info>
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      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="inv. 180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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      <symmetry>
        <info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
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      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
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      <symmetry>
        <info name="inv.  90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
        <rotation rank="2" dims="3 3" order="F">
          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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    </symmetries>
    <basis_set>
      <gamma_only>false</gamma_only>
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      <fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
      <fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
      <fft_box nr1="32" nr2="32" nr3="72"></fft_box>
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      <ngms>32157</ngms>
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      <reciprocal_lattice>
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        <b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
        <b3>0.000000000000000e0 0.000000000000000e0 4.772416668979721e-1</b3>
      </reciprocal_lattice>
    </basis_set>
    <dft>
      <functional>PBE</functional>
    </dft>
    <boundary_conditions>
      <assume_isolated>esm</assume_isolated>
    </boundary_conditions>
    <magnetization>
      <lsda>false</lsda>
      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
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    <total_energy>
      <etot>-2.533467796919863e1</etot>
      <eband>-3.989481113855403e0</eband>
      <ehart>9.198705445670354e1</ehart>
      <vtxc>-4.286684582675371e0</vtxc>
      <etxc>-1.997621957706881e1</etxc>
      <ewald>8.632296197071540e1</ewald>
      <demet>-4.016970834526097e-4</demet>
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    <band_structure>
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      <spinorbit>false</spinorbit>
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      <nelec>1.296841502860005e1</nelec>
      <num_of_atomic_wfc>17</num_of_atomic_wfc>
      <wf_collected>true</wf_collected>
      <fermi_energy>-1.838895299612987e-1</fermi_energy>
      <starting_k_points>
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      <nks>18</nks>
      <occupations_kind>smearing</occupations_kind>
      <smearing degauss="1.000000000000e-2">mv</smearing>
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      <ks_energies>
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      <ks_energies>
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          2.288710787877443e-60
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      <ks_energies>
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        <npw>3999</npw>
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  <closed DATE="22 Apr 2021" TIME="12:32:35"></closed>
</qes:espresso>
