quantum-espresso-data 5.1+dfsg-4 / usr / share / espresso / pseudo / Fe.rel-pbe-kjpaw.UPF

<UPF version="2.0.1">
  <PP_INFO>
    Generated using "atomic" code by A. Dal Corso  (Quantum ESPRESSO distribution)
    Author: ADC
    Generation date:  1Apr2010
    Pseudopotential type: PAW
    Element: Fe
    Functional:  SLA  PW   PBX  PBC

    Suggested minimum cutoff for wavefunctions:  38. Ry
    Suggested minimum cutoff for charge density: 235. Ry
    The Pseudo was generated with a Fully-Relativistic Calculation
    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   2.1000
    Pseudopotential contains additional information for spin-orbit calculations.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    4S  1  0  1.70      1.700      2.200    -0.363845
    4P  2  1  0.00      1.900      2.200    -0.088057
    4P  2  1  0.00      1.900      2.200    -0.085228
    3D  3  2  4.00      1.500      1.800    -0.463870
    3D  3  2  2.30      1.500      1.800    -0.453080
    Generation configuration:
    4S  1  0  1.70      1.700      2.200    -0.363844
    4S  1  0  0.00      1.500      2.200     2.300000
    4P  2  1  0.00      1.900      2.200    -0.088058
    4P  2  1  0.00      1.900      2.200    -0.085227
    4P  2  1  0.00      1.500      2.200     2.500000
    4P  2  1  0.00      1.500      2.200     2.500000
    3D  3  2  4.00      1.500      1.800    -0.463869
    3D  3  2  2.30      1.500      1.800    -0.453078
    3D  3  2  0.00      0.700      1.800    -0.300000
    3D  3  2  0.00      0.700      1.800    -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=" 1Apr2010"
             comment=""
             element="Fe"
             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  PW   PBX  PBC "
             z_valence="8.000000000000000E+000"
             total_psenergy="-1.412253411465846E+002"
             wfc_cutoff="3.752801101958677E+001"
             rho_cutoff="2.350817647725850E+002"
             l_max="2"
             l_max_rho="4"
             l_local="-1"
             mesh_size="1191"
             number_of_wfc="5"
             number_of_proj="10"/>
  <PP_MESH dx="1.250000000000000E-002" mesh="1191" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="2.600000000000000E+001">
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