burai/pseudopot/Mg.pbe-spnl-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: Mg
    Functional:  SLA  PW   PBX  PBC

    Suggested minimum cutoff for wavefunctions:  58. Ry
    Suggested minimum cutoff for charge density: 385. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    L component and cutoff radius for Local Potential:  2   1.2000
    Pseudopotential contains additional information for GIPAW reconstruction.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    2S  1  0  2.00      0.700      1.400    -5.868477
    3S  2  0  2.00      0.700      1.400    -0.345837
    2P  2  1  6.00      0.900      1.300    -3.426003
    Generation configuration:
    2S  1  0  2.00      0.700      1.400    -5.868522
    3S  2  0  2.00      0.700      1.400    -0.345842
    2P  2  1  6.00      0.900      1.300    -3.426046
    2P  2  1  0.00      0.900      1.300    -3.050000
    3D  3  2  0.00      1.200      1.200     1.000000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
   title='Mg',
   zed=12.,
   rel=1,
   config='[Ne] 3s2.0 3p0 3d-1',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=2,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=0.5,
   tm=.true.
 /
5
2S  1  0  2.00  0.00  0.70  1.40  0.0
3S  2  0  2.00  0.00  0.70  1.40  0.0
2P  2  1  6.00  0.00  0.90  1.30  0.0
2P  2  1  0.00 -3.05  0.90  1.30  0.0
3D  3  2  0.00  1.00  1.20  1.20  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="Mg"
             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="1.000000000000000E+001"
             total_psenergy="-1.412902935658769E+002"
             wfc_cutoff="5.812090644841649E+001"
             rho_cutoff="3.851152470361541E+002"
             l_max="1"
             l_max_rho="2"
             l_local="2"
             mesh_size="1129"
             number_of_wfc="3"
             number_of_proj="4"/>
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zmesh="1.200000000000000E+001">
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