burai/pseudopot/Er.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: Er
    Functional: PBE

    Suggested minimum cutoff for wavefunctions:  37. Ry
    Suggested minimum cutoff for charge density: 265. 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
    5S  1  0  2.00      1.200      1.600    -4.169866
    6S  2  0  1.50      1.200      1.600    -0.355048
    5P  2  1  6.00      1.200      1.700    -2.239420
    6P  3  1  0.50      1.200      1.700    -0.121805
    5D  3  2  1.00      1.200      2.000    -0.193722
    Generation configuration:
    5S  1  0  2.00      1.200      1.600    -4.169916
    6S  2  0  1.50      1.200      1.600    -0.355055
    5P  2  1  6.00      1.200      1.700    -2.239458
    6P  3  1  0.50      1.200      1.700    -0.121809
    5D  3  2  1.00      1.200      2.000    -0.193738
    5D  3  2  0.00      1.200      2.000     2.000000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
   title='Er',
   zed=68.0,
   rel=1,
   config='[Xe] 4f11 5d1.0 6s1.5 6p0.5',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.false.,
   pseudotype=3,
   file_pseudopw='Er.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=1.1,
   tm=.true.
 /
6
5S  1  0  2.00  0.00  1.20  1.60  0.0
6S  2  0  1.50  0.00  1.20  1.60  0.0
5P  2  1  6.00  0.00  1.20  1.70  0.0
6P  3  1  0.50  0.00  1.20  1.70  0.0
5D  3  2  1.00  0.00  1.20  2.00  0.0
5D  3  2  0.00  2.00  1.20  2.00  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="Er"
             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="1.100000000000000E+001"
             total_psenergy="-1.227102963803850E+002"
             wfc_cutoff="3.689366294558781E+001"
             rho_cutoff="2.653173834917043E+002"
             l_max="2"
             l_max_rho="4"
             l_local="-1"
             mesh_size="1267"
             number_of_wfc="5"
             number_of_proj="6"/>
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zmesh="6.800000000000000E+001">
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