4_epw/tmp/diamond.save/data-file-schema.xml

<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_230310.xsd" Units="Hartree atomic units">
<!-- All quantities are in Hartree atomic units unless otherwise specified -->
  <general_info>
    <xml_format NAME="QEXSD" VERSION="23.03.10">QEXSD_23.03.10</xml_format>
    <creator NAME="PWSCF" VERSION="7.2">XML file generated by PWSCF</creator>
    <created DATE=" 5Mar2026" TIME="21:20: 8">This run was terminated on:  21:20: 8   5 Mar 2026</created>
    <job></job>
  </general_info>
  <parallel_info>
    <nprocs>8</nprocs>
    <nthreads>1</nthreads>
    <ntasks>1</ntasks>
    <nbgrp>1</nbgrp>
    <npool>8</npool>
    <ndiag>1</ndiag>
  </parallel_info>
  <input>
    <control_variables>
      <title></title>
      <calculation>nscf</calculation>
      <restart_mode>from_scratch</restart_mode>
      <prefix>diamond</prefix>
      <pseudo_dir>../pseudos/</pseudo_dir>
      <outdir>./tmp/</outdir>
      <stress>false</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-05</etot_conv_thr>
      <forc_conv_thr>5.000000000000000E-04</forc_conv_thr>
      <press_conv_thr>5.000000000000000E-01</press_conv_thr>
      <verbosity>high</verbosity>
      <print_every>100000</print_every>
      <fcp>false</fcp>
      <rism>false</rism>
    </control_variables>
    <atomic_species ntyp="1">
      <species name="C">
        <mass>1.201100000000000E+01</mass>
        <pseudo_file>C.upf</pseudo_file>
      </species>
    </atomic_species>
    <atomic_structure nat="2" alat="4.76636150711855">
      <atomic_positions>
        <atom name="C" index="1">0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00</atom>
        <atom name="C" index="2">1.685163271635031E+00   1.685163271635031E+00   1.685163271635031E+00</atom>
      </atomic_positions>
      <cell>
        <a1>0.000000000000000E+00   3.370326543270061E+00   3.370326543270061E+00</a1>
        <a2>3.370326543270061E+00   0.000000000000000E+00   3.370326543270061E+00</a2>
        <a3>3.370326543270061E+00   3.370326543270061E+00   0.000000000000000E+00</a3>
      </cell>
    </atomic_structure>
    <dft>
      <functional>PBE</functional>
    </dft>
    <spin>
      <lsda>false</lsda>
      <noncolin>false</noncolin>
      <spinorbit>false</spinorbit>
    </spin>
    <bands>
      <nbnd>4</nbnd>
      <tot_charge>0.000000000000000E+00</tot_charge>
      <occupations>fixed</occupations>
    </bands>
    <basis>
      <gamma_only>false</gamma_only>
      <ecutwfc>3.000000000000000E+01</ecutwfc>
      <ecutrho>1.200000000000000E+02</ecutrho>
    </basis>
    <electron_control>
      <diagonalization>davidson</diagonalization>
      <mixing_mode>plain</mixing_mode>
      <mixing_beta>7.000000000000000E-01</mixing_beta>
      <conv_thr>5.000000000000000E-14</conv_thr>
      <mixing_ndim>8</mixing_ndim>
      <max_nstep>1000</max_nstep>
      <exx_nstep>100</exx_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>0.000000000000000E+00</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_gs_nblock>16</diago_gs_nblock>
      <diago_rmm_conv>false</diago_rmm_conv>
    </electron_control>
    <k_points_IBZ>
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      <ion_dynamics>none</ion_dynamics>
      <upscale>1.000000000000000E+02</upscale>
      <remove_rigid_rot>false</remove_rigid_rot>
      <refold_pos>false</refold_pos>
    </ion_control>
    <cell_control>
      <cell_dynamics>none</cell_dynamics>
      <pressure>0.000000000000000E+00</pressure>
      <wmass>2.402200000000000E+01</wmass>
      <cell_do_free>all</cell_do_free>
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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>
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  </input>
  <output>
    <convergence_info>
      <scf_conv>
        <convergence_achieved>false</convergence_achieved>
        <n_scf_steps>1</n_scf_steps>
        <scf_error>0.000000000000000E+00</scf_error>
      </scf_conv>
    </convergence_info>
    <algorithmic_info>
      <real_space_q>false</real_space_q>
      <real_space_beta>false</real_space_beta>
      <uspp>false</uspp>
      <paw>false</paw>
    </algorithmic_info>
    <atomic_species ntyp="1" pseudo_dir="../pseudos/">
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        <pseudo_file>C.upf</pseudo_file>
      </species>
    </atomic_species>
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        <atom name="C" index="2">1.685163271635031E+00   1.685163271635031E+00   1.685163271635031E+00</atom>
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      <cell>
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        <a2>3.370326543270061E+00   0.000000000000000E+00   3.370326543270061E+00</a2>
        <a3>3.370326543270061E+00   3.370326543270061E+00   0.000000000000000E+00</a3>
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    <symmetries>
      <nsym>48</nsym>
      <nrot>48</nrot>
      <space_group>0</space_group>
      <symmetry>
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      <symmetry>
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   3.535533905932736E-01   3.535533905932736E-01   8.249579113838337E-01
        </k_point>
        <npw>596</npw>
        <eigenvalues size="4">
  -1.266325801532860E-01   1.034072385540705E-01   2.823487163833158E-01
   3.822025270368568E-01
        </eigenvalues>
        <occupations size="4">
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
   1.000000000000000E+00
        </occupations>
      </ks_energies>
      <ks_energies>
        <k_point weight="9.259259259259266E-003">
   4.714045207912672E-01   4.714045207912672E-01   7.071067811858400E-01
        </k_point>
        <npw>596</npw>
        <eigenvalues size="4">
  -2.242824037391401E-01   2.815298517337896E-01   3.143086138688344E-01
   4.406579036614755E-01
        </eigenvalues>
        <occupations size="4">
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
   1.000000000000000E+00
        </occupations>
      </ks_energies>
      <ks_energies>
        <k_point weight="9.259259259259266E-003">
   5.892556509885536E-01   5.892556509885536E-01   5.892556509885536E-01
        </k_point>
        <npw>585</npw>
        <eigenvalues size="4">
  -2.706509918616042E-01   3.531785509044486E-01   4.537669864438236E-01
   4.537669865743085E-01
        </eigenvalues>
        <occupations size="4">
   1.000000000000000E+00   1.000000000000000E+00   1.000000000000000E+00
   1.000000000000000E+00
        </occupations>
      </ks_energies>
    </band_structure>
  </output>
  <exit_status>0</exit_status>
  <timing_info>
    <total label="PWSCF">
      <cpu>1.244669000000000E+00</cpu>
      <wall>1.332640886306763E+00</wall>
    </total>
    <partial label="init_run" calls="1">
      <cpu>3.012200000000000E-02</cpu>
      <wall>3.466320037841797E-02</wall>
    </partial>
    <partial label="hinit0" calls="1">
      <cpu>1.177000000000000E-02</cpu>
      <wall>1.286387443542480E-02</wall>
    </partial>
    <partial label="init_vloc" calls="1">
      <cpu>3.490000000000021E-04</cpu>
      <wall>3.480911254882812E-04</wall>
    </partial>
    <partial label="init_us_1" calls="1">
      <cpu>2.670000000000006E-03</cpu>
      <wall>2.671003341674805E-03</wall>
    </partial>
    <partial label="fft" calls="11">
      <cpu>6.949999999999734E-04</cpu>
      <wall>1.922130584716797E-03</wall>
    </partial>
    <partial label="potinit" calls="1">
      <cpu>1.191300000000000E-02</cpu>
      <wall>1.519894599914551E-02</wall>
    </partial>
    <partial label="v_of_rho" calls="1">
      <cpu>1.437999999999995E-03</cpu>
      <wall>3.888845443725586E-03</wall>
    </partial>
    <partial label="v_xc" calls="1">
      <cpu>1.429999999999987E-03</cpu>
      <wall>3.637075424194336E-03</wall>
    </partial>
    <partial label="v_h" calls="1">
      <cpu>0.000000000000000E+00</cpu>
      <wall>2.400875091552734E-04</wall>
    </partial>
    <partial label="wfcinit" calls="1">
      <cpu>0.000000000000000E+00</cpu>
      <wall>1.420974731445312E-04</wall>
    </partial>
    <partial label="electrons" calls="1">
      <cpu>1.168042000000000E+00</cpu>
      <wall>1.236896038055420E+00</wall>
    </partial>
    <partial label="c_bands" calls="1">
      <cpu>1.166825000000000E+00</cpu>
      <wall>1.234655141830444E+00</wall>
    </partial>
    <partial label="init_us_2" calls="27">
      <cpu>1.935999999999716E-03</cpu>
      <wall>1.989126205444336E-03</wall>
    </partial>
    <partial label="init_us_2:cp" calls="27">
      <cpu>1.795999999999909E-03</cpu>
      <wall>1.857757568359375E-03</wall>
    </partial>
    <partial label="wfcinit:atom" calls="27">
      <cpu>1.500999999999975E-03</cpu>
      <wall>1.523017883300781E-03</wall>
    </partial>
    <partial label="atomic_wfc" calls="27">
      <cpu>1.381000000000299E-03</cpu>
      <wall>1.406669616699219E-03</wall>
    </partial>
    <partial label="wfcinit:wfcr" calls="27">
      <cpu>4.489399999999999E-02</cpu>
      <wall>4.529452323913574E-02</wall>
    </partial>
    <partial label="wfcrot" calls="27">
      <cpu>4.478200000000010E-02</cpu>
      <wall>4.518055915832520E-02</wall>
    </partial>
    <partial label="rotwfck" calls="27">
      <cpu>4.464999999999986E-02</cpu>
      <wall>4.503822326660156E-02</wall>
    </partial>
    <partial label="rotwfck:hpsi" calls="27">
      <cpu>4.113700000000042E-02</cpu>
      <wall>4.128217697143555E-02</wall>
    </partial>
    <partial label="h_psi_bgrp" calls="944">
      <cpu>6.456119999999976E-01</cpu>
      <wall>7.000403404235840E-01</wall>
    </partial>
    <partial label="h_psi" calls="944">
      <cpu>6.420890000000009E-01</cpu>
      <wall>6.962041854858398E-01</wall>
    </partial>
    <partial label="h_psi:pot" calls="944">
      <cpu>6.372019999999999E-01</cpu>
      <wall>6.908476352691650E-01</wall>
    </partial>
    <partial label="vloc_psi" calls="944">
      <cpu>5.966380000000008E-01</cpu>
      <wall>6.467759609222412E-01</wall>
    </partial>
    <partial label="fftw" calls="7274">
      <cpu>5.317369999999950E-01</cpu>
      <wall>5.767135620117188E-01</wall>
    </partial>
    <partial label="h_psi:calbec" calls="944">
      <cpu>1.843899999999832E-02</cpu>
      <wall>2.005577087402344E-02</wall>
    </partial>
    <partial label="calbec" calls="944">
      <cpu>1.462499999999789E-02</cpu>
      <wall>1.609897613525391E-02</wall>
    </partial>
    <partial label="add_vuspsi" calls="944">
      <cpu>1.455100000000109E-02</cpu>
      <wall>1.603436470031738E-02</wall>
    </partial>
    <partial label="rotwfck:hc" calls="27">
      <cpu>1.613999999999560E-03</cpu>
      <wall>1.682996749877930E-03</wall>
    </partial>
    <partial label="rotwfck:diag" calls="27">
      <cpu>1.250999999999891E-03</cpu>
      <wall>1.344203948974609E-03</wall>
    </partial>
    <partial label="cdiaghg" calls="886">
      <cpu>1.712500000000050E-02</cpu>
      <wall>1.886630058288574E-02</wall>
    </partial>
    <partial label="rotwfck:evc" calls="27">
      <cpu>3.700000000002035E-04</cpu>
      <wall>4.260540008544922E-04</wall>
    </partial>
    <partial label="cegterg" calls="58">
      <cpu>6.950399999999997E-01</cpu>
      <wall>7.583990097045898E-01</wall>
    </partial>
    <partial label="cegterg:init" calls="58">
      <cpu>1.182000000000238E-03</cpu>
      <wall>1.472711563110352E-03</wall>
    </partial>
    <partial label="cegterg:upda" calls="859">
      <cpu>8.982000000002932E-03</cpu>
      <wall>1.000952720642090E-02</wall>
    </partial>
    <partial label="g_psi" calls="859">
      <cpu>5.998999999999421E-03</cpu>
      <wall>6.663084030151367E-03</wall>
    </partial>
    <partial label="cegterg:over" calls="859">
      <cpu>2.699499999999833E-02</cpu>
      <wall>2.970528602600098E-02</wall>
    </partial>
    <partial label="cegterg:diag" calls="859">
      <cpu>1.945999999999959E-02</cpu>
      <wall>2.134561538696289E-02</wall>
    </partial>
    <partial label="cegterg:last" calls="828">
      <cpu>1.394500000000010E-02</cpu>
      <wall>1.536393165588379E-02</wall>
    </partial>
    <partial label="davcio" calls="27">
      <cpu>1.213000000000131E-03</cpu>
      <wall>1.404047012329102E-03</wall>
    </partial>
    <partial label="ions" calls="1">
      <cpu>1.999999999835467E-06</cpu>
      <wall>3.099441528320312E-06</wall>
    </partial>
  </timing_info>
  <closed DATE=" 5 Mar 2026" TIME="21:20: 8"></closed>
</qes:espresso>