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

    Suggested minimum cutoff for wavefunctions: 103. Ry
    Suggested minimum cutoff for charge density: 413. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   2.1000
    Pseudopotential contains additional information for GIPAW reconstruction.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    6S  1  0  2.00      1.400      1.600    -3.184481
    7S  2  0  2.00      1.400      1.600    -0.299850
    6P  2  1  6.00      1.600      2.100    -1.574228
    6D  3  2  1.00      1.600      2.200    -0.173841
    5F  4  3  1.00      1.200      1.300    -0.092751
    Generation configuration:
    6S  1  0  2.00      1.400      1.600    -3.184527
    7S  2  0  2.00      1.400      1.600    -0.299856
    6P  2  1  6.00      1.600      2.100    -1.574255
    7P  3  1  0.00      1.600      2.100     4.000000
    6D  3  2  1.00      1.600      2.200    -0.173854
    6D  3  2  0.00      1.600      2.200     4.800000
    5F  4  3  1.00      1.200      1.300    -0.092797
    5F  4  3  0.00      1.200      1.300     3.100000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
   title='Th',
   zed=90.0,
   rel=1,
   config='[Rn] 6d1.0 7s2.0 7p0. 5f1',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.true.
   pseudotype=3,
   file_pseudopw='Th.pbe-spfn-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=2.1,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.1,
   tm=.true.
 /
8
6S  1  0  2.00  0.00  1.40  1.60  0.0
7S  2  0  2.00  0.00  1.40  1.60  0.0
6P  2  1  6.00  0.00  1.60  2.10  0.0
7P  3  1  0.00  4.00  1.60  2.10  0.0
6D  3  2  1.00  0.00  1.60  2.20  0.0
6D  3  2  0.00  4.80  1.60  2.20  0.0
5F  4  3  1.00  0.00  1.20  1.30  0.0
5F  4  3  0.00  3.10  1.20  1.30  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="Th"
             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="1.200000000000000E+001"
             total_psenergy="-9.655504951442138E+002"
             wfc_cutoff="1.032542272397948E+002"
             rho_cutoff="4.130169089591791E+002"
             l_max="3"
             l_max_rho="6"
             l_local="-1"
             mesh_size="1289"
             number_of_wfc="5"
             number_of_proj="8"/>
  <PP_MESH dx="1.250000000000000E-002" mesh="1289" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="9.000000000000000E+001">
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 0.000000000000000E+000
      </PP_GIPAW_CORE_ORBITAL.13>
    </PP_GIPAW_CORE_ORBITALS>
  </PP_GIPAW>
</UPF>