burai/pseudopot/Ni.pbe-spn-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: Ni
    Functional:  SLA  PW   PBX  PBC

    Suggested minimum cutoff for wavefunctions:  75. Ry
    Suggested minimum cutoff for charge density: 476. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   1.5000
    Pseudopotential contains additional information for GIPAW reconstruction.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    3S  1  0  2.00      0.800      1.200    -8.162635
    4S  2  0  2.00      0.800      1.200    -0.414718
    3P  2  1  6.00      1.000      1.200    -5.246855
    3D  3  2  8.00      1.000      1.400    -0.652183
    Generation configuration:
    3S  1  0  2.00      0.800      1.200    -8.162685
    4S  2  0  2.00      0.800      1.200    -0.414725
    3P  2  1  6.00      1.000      1.200    -5.246902
    4P  3  1  0.00      1.000      1.200     7.000000
    3D  3  2  8.00      1.000      1.400    -0.652218
    3D  3  2  0.00      1.000      1.400     4.000000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
   title='Ni',
   zed=28.,
   rel=1,
   config='[Ar] 4s2 4p0 3d8',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Ni.pbe-spn-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=1.5,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=0.8,
   tm=.true.
 /
6
3S  1  0  2.00  0.00  0.80  1.20  0.0
4S  2  0  2.00  0.00  0.80  1.20  0.0
3P  2  1  6.00  0.00  1.00  1.20  0.0
4P  3  1  0.00  7.00  1.00  1.20  0.0
3D  3  2  8.00  0.00  1.00  1.40  0.0
3D  3  2  0.00  4.00  1.00  1.40  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="Ni"
             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="1.800000000000000E+001"
             total_psenergy="-4.286451396994026E+002"
             wfc_cutoff="7.464262633272897E+001"
             rho_cutoff="4.758138859014883E+002"
             l_max="2"
             l_max_rho="4"
             l_local="-1"
             mesh_size="1195"
             number_of_wfc="4"
             number_of_proj="6"/>
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zmesh="2.800000000000000E+001">
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  </PP_GIPAW>
</UPF>