burai/pseudopot/Au.pbe-spfn-kjpaw_psl.1.0.0.UPF

<UPF version="2.0.1">
  <PP_INFO>
    Generated using "atomic" code by A. Dal Corso  v.5.1.2
    Author: ADC
    Generation date: 30Jul2016
    Pseudopotential type: PAW
    Element: Au
    Functional:  SLA  PW   PBX  PBC

    Suggested minimum cutoff for wavefunctions:  68. Ry
    Suggested minimum cutoff for charge density: 376. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   1.8000
    Pseudopotential contains additional information for GIPAW reconstruction.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    5S  1  0  2.00      1.000      1.200    -7.964887
    6S  2  0  1.00      1.000      1.200    -0.423490
    5P  2  1  6.00      1.100      1.300    -4.393851
    6P  3  1  0.00      1.100      1.300    -0.056605
    5D  3  2 10.00      1.500      1.700    -0.505433
    4F  4  3 14.00      1.200      1.800    -5.962300
    Generation configuration:
    5S  1  0  2.00      1.000      1.200    -7.964920
    6S  2  0  1.00      1.000      1.200    -0.423493
    5P  2  1  6.00      1.100      1.300    -4.393876
    6P  3  1  0.00      1.100      1.300    -0.056605
    5D  3  2 10.00      1.500      1.700    -0.505442
    5D  3  2  0.00      1.500      1.700     0.050000
    4F  4  3 14.00      1.200      1.800    -5.962367
    4F  4  3  0.00      1.200      1.800     0.200000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
   title='Au',
   zed=79.,
   rel=1,
   config='[Xe] 4f14 6s1 6p0 5d10',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Au.pbe-spfn-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=1.8,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.2,
   tm=.true.
 /
8
5S  1  0  2.00  0.00  1.00  1.20  0.0
6S  2  0  1.00  0.00  1.00  1.20  0.0
5P  2  1  6.00  0.00  1.10  1.30  0.0
6P  3  1  0.00  0.00  1.10  1.30  0.0
5D  3  2 10.00  0.00  1.50  1.70  0.0
5D  3  2  0.00  0.05  1.50  1.70  0.0
4F  4  3 14.00  0.00  1.20  1.80  0.0
4F  4  3  0.00  0.20  1.20  1.80  0.0
</PP_INPUTFILE>
  </PP_INFO>
  <!--                               -->
  <!-- END OF HUMAN READABLE SECTION -->
  <!--                               -->
  <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso  v.5.1.2'
             author="ADC"
             date="30Jul2016"
             comment=""
             element="Au"
             pseudo_type="PAW"
             relativistic="scalar"
             is_ultrasoft="T"
             is_paw="T"
             is_coulomb="F"
             has_so="F"
             has_wfc="T"
             has_gipaw="T"
             paw_as_gipaw="T"
             core_correction="T"
             functional=" SLA  PW   PBX  PBC"
             z_valence="3.300000000000000E+001"
             total_psenergy="-1.777140274623813E+003"
             wfc_cutoff="6.822127390043724E+001"
             rho_cutoff="3.758447689989036E+002"
             l_max="3"
             l_max_rho="6"
             l_local="-1"
             mesh_size="1279"
             number_of_wfc="6"
             number_of_proj="8"/>
  <PP_MESH dx="1.250000000000000E-002" mesh="1279" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="7.900000000000000E+001">
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    </PP_GIPAW_CORE_ORBITALS>
  </PP_GIPAW>
</UPF>