burai/pseudopot/Fr.pbe-spdn-rrkjus_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: USPP
    Element: Fr
    Functional: PBE

    Suggested minimum cutoff for wavefunctions:  63. Ry
    Suggested minimum cutoff for charge density: 506. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   2.2000
    Pseudopotential contains additional information for GIPAW reconstruction.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    6S  1  0  2.00      1.000      2.100    -2.091414
    7S  2  0  1.00      1.000      2.100    -0.159437
    6P  2  1  6.00      1.200      2.100    -0.897226
    5D  3  2 10.00      0.850      1.500    -4.234955
    Generation configuration:
    6S  1  0  2.00      1.000      2.100    -2.091426
    7S  2  0  1.00      1.000      2.100    -0.159441
    6P  2  1  6.00      1.200      2.100    -0.897232
    7P  3  1  0.00      1.200      2.100     6.500000
    5D  3  2 10.00      0.850      1.500    -4.234977
    5D  3  2 -2.00      0.850      1.500    -3.200000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
   title='Fr',
   zed=87.,
   rel=1,
   config='[Xe] 4f14.0 5d10.0 6s2.0 6p6.0 6d-2.0 7s1. 7p-1.',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.false.,
   pseudotype=3,
   file_pseudopw='Fr.pbe-spdn-rrkjus_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=2.2,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.2,
   tm=.true.
 /
6
6S  1  0  2.00  0.00  1.00  2.10  0.0
7S  2  0  1.00  0.00  1.00  2.10  0.0
6P  2  1  6.00  0.00  1.20  2.10  0.0
7P  3  1  0.00  6.50  1.20  2.10  0.0
5D  3  2 10.00  0.00  0.85  1.50  0.0
5D  3  2 -2.00 -3.20  0.85  1.50  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="Fr"
             pseudo_type="USPP"
             relativistic="scalar"
             is_ultrasoft="T"
             is_paw="F"
             is_coulomb="F"
             has_so="F"
             has_wfc="F"
             has_gipaw="T"
             paw_as_gipaw="F"
             core_correction="T"
             functional="PBE"
             z_valence="1.900000000000000E+001"
             total_psenergy="-2.844849583636778E+002"
             wfc_cutoff="6.293447866764527E+001"
             rho_cutoff="5.060843139923787E+002"
             l_max="2"
             l_max_rho="4"
             l_local="-1"
             mesh_size="1287"
             number_of_wfc="4"
             number_of_proj="6"/>
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