quantum-espresso-data 6.0-3.1 / usr / share / espresso / pseudo / Au.rel-pz-kjpaw.UPF

<UPF version="2.0.1">
  <PP_INFO>
    Generated using "atomic" code by A. Dal Corso  (Quantum ESPRESSO distribution)
    Author: ADC
    Generation date: 25Mar2010
    Pseudopotential type: PAW
    Element: Au
    Functional:  SLA  PZ   NOGX NOGC

    Suggested minimum cutoff for wavefunctions:  27. Ry
    Suggested minimum cutoff for charge density: 391. Ry
    The Pseudo was generated with a Fully-Relativistic Calculation
    Local Potential according to Troullier-Martins recipe, cutoff radius:   2.4000
    Pseudopotential contains additional information for spin-orbit calculations.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    6S  1  0  1.00      1.900      2.300    -0.448817
    6P  2  1  0.00      2.000      2.400    -0.097730
    6P  2  1  0.00      2.000      2.400    -0.055899
    5D  3  2  4.00      1.800      2.200    -0.594217
    5D  3  2  6.00      1.800      2.200    -0.481208
    Generation configuration:
    6S  1  0  1.00      1.900      2.300    -0.448815
    6S  1  0  0.00      1.700      2.300     2.300000
    6P  2  1  0.00      2.000      2.400    -0.097731
    6P  2  1  0.00      2.000      2.400    -0.055899
    6P  2  1  0.00      1.800      2.400     3.600000
    6P  2  1  0.00      1.800      2.400     3.600000
    5D  3  2  4.00      1.800      2.200    -0.594215
    5D  3  2  6.00      1.800      2.200    -0.481205
    5D  3  2  0.00      1.100      2.200    -0.300000
    5D  3  2  0.00      1.100      2.200    -0.300000

    Pseudization used: troullier-martins
  </PP_INFO>
  <!--                               -->
  <!-- END OF HUMAN READABLE SECTION -->
  <!--                               -->
  <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso  (Quantum ESPRESSO distribution)'
             author="ADC"
             date="25Mar2010"
             comment=""
             element="Au"
             pseudo_type="PAW"
             relativistic="full"
             is_ultrasoft="T"
             is_paw="T"
             is_coulomb="F"
             has_so="T"
             has_wfc="T"
             has_gipaw="F"
             core_correction="T"
             functional=" SLA  PZ   NOGX NOGC"
             z_valence="1.100000000000000E+001"
             total_psenergy="-7.599670655509335E+002"
             wfc_cutoff="2.721847816949048E+001"
             rho_cutoff="3.911505155310709E+002"
             l_max="2"
             l_max_rho="4"
             l_local="-2"
             mesh_size="1279"
             number_of_wfc="5"
             number_of_proj="10"/>
  <PP_MESH dx="1.250000000000000E-002" mesh="1279" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="7.900000000000000E+001">
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