burai/pseudopot/Rb.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: Rb
    Functional:  SLA  PW   PBX  PBC

    Suggested minimum cutoff for wavefunctions:  35. Ry
    Suggested minimum cutoff for charge density: 259. 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
    4S  1  0  2.00      1.300      1.500    -2.344101
    5S  2  0  1.00      1.300      1.500    -0.164002
    4P  2  1  6.00      1.400      1.600    -1.173324
    5P  3  1  0.00      1.400      1.600    -0.055040
    Generation configuration:
    4S  1  0  2.00      1.300      1.500    -2.344099
    5S  2  0  1.00      1.300      1.500    -0.164004
    4P  2  1  6.00      1.400      1.600    -1.173321
    5P  3  1  0.00      1.400      1.600    -0.055032
    4D  3  2  0.00      1.200      1.800     0.050000
    4D  3  2  0.00      1.200      1.800     1.000000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
   title='Rb',
   zed=37.,
   rel=1,
   config='[Kr] 5s1 5p0 4d-1',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Rb.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=1.2,
   tm=.true.
 /
6
4S  1  0  2.00  0.00  1.30  1.50  0.0
5S  2  0  1.00  0.00  1.30  1.50  0.0
4P  2  1  6.00  0.00  1.40  1.60  0.0
5P  3  1  0.00  0.00  1.40  1.60  0.0
4D  3  2  0.00  0.05  1.20  1.80  0.0
4D  3  2  0.00  1.00  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="Rb"
             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="9.000000000000000E+000"
             total_psenergy="-2.398533840002347E+002"
             wfc_cutoff="3.459102971848654E+001"
             rho_cutoff="2.587177592852807E+002"
             l_max="2"
             l_max_rho="4"
             l_local="-1"
             mesh_size="1219"
             number_of_wfc="4"
             number_of_proj="6"/>
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zmesh="3.700000000000000E+001">
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</UPF>