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

    Suggested minimum cutoff for wavefunctions:  49. Ry
    Suggested minimum cutoff for charge density: 306. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   1.4000
    Pseudopotential contains additional information for GIPAW reconstruction.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    4S  1  0  2.00      1.100      1.150    -4.931697
    5S  2  0  2.00      1.100      1.150    -0.358532
    4P  2  1  6.00      1.000      1.600    -3.020176
    4D  3  2  4.00      1.300      1.600    -0.415411
    Generation configuration:
    4S  1  0  2.00      1.100      1.150    -4.931738
    5S  2  0  2.00      1.100      1.150    -0.358544
    4P  2  1  6.00      1.000      1.600    -3.020215
    5P  3  1  0.00      1.000      1.600    -2.500000
    4D  3  2  4.00      1.300      1.600    -0.415431
    4D  3  2  0.00      1.300      1.600     1.000000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
   title='Mo',
   zed=42.,
   rel=1,
   config='[Kr] 5s2 5p0 4d4',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Mo.pbe-spn-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=1.4,
   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  1.10  1.15  0.0
5S  2  0  2.00  0.00  1.10  1.15  0.0
4P  2  1  6.00  0.00  1.00  1.60  0.0
5P  3  1  0.00 -2.50  1.00  1.60  0.0
4D  3  2  4.00  0.00  1.30  1.60  0.0
4D  3  2  0.00  1.00  1.30  1.60  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="Mo"
             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="1.400000000000000E+001"
             total_psenergy="-3.631009797173310E+002"
             wfc_cutoff="4.894838378898252E+001"
             rho_cutoff="3.063381752707181E+002"
             l_max="2"
             l_max_rho="4"
             l_local="-1"
             mesh_size="1229"
             number_of_wfc="4"
             number_of_proj="6"/>
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zmesh="4.200000000000000E+001">
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