burai/pseudopot/At.pbe-dn-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: At
    Functional:  SLA  PW   PBX  PBC

    Suggested minimum cutoff for wavefunctions:  50. Ry
    Suggested minimum cutoff for charge density: 471. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   2.0000
    Pseudopotential contains additional information for GIPAW reconstruction.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    6S  1  0  2.00      1.600      1.700    -1.423967
    6P  2  1  5.00      1.800      2.000    -0.490008
    5D  3  2 10.00      0.900      1.550    -2.912287
    Generation configuration:
    6S  1  0  2.00      1.600      1.700    -1.423961
    6S  1  0  0.00      1.600      1.700     4.000000
    6P  2  1  5.00      1.800      2.000    -0.490006
    6P  2  1  0.00      1.800      2.000     7.000000
    5D  3  2 10.00      0.900      1.550    -2.912285
    5D  3  2  0.00      0.900      1.550     5.500000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
   title='At',
   zed=85.,
   rel=1,
   config='[Xe] 4f14 6s2 6p5 5d10',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='At.pbe-dn-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=2.0,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.3,
   tm=.true.
 /
6
6S  1  0  2.00  0.00  1.60  1.70  0.0
6S  1  0  0.00  4.00  1.60  1.70  0.0
6P  2  1  5.00  0.00  1.80  2.00  0.0
6P  2  1  0.00  7.00  1.80  2.00  0.0
5D  3  2 10.00  0.00  0.90  1.55  0.0
5D  3  2  0.00  5.50  0.90  1.55  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="At"
             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="1.700000000000000E+001"
             total_psenergy="-9.843984036252406E+002"
             wfc_cutoff="5.033384941371708E+001"
             rho_cutoff="4.708593689821138E+002"
             l_max="2"
             l_max_rho="4"
             l_local="-1"
             mesh_size="1285"
             number_of_wfc="3"
             number_of_proj="6"/>
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