File: Cd.pbe-dn-rrkjus_psl.0.3.1.UPF

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quantum-espresso-data-sssp 1.3.0-3
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file content (15105 lines) | stat: -rw-r--r-- 1,439,999 bytes
<UPF version="2.0.1">
  <PP_INFO>
    Generated using "atomic" code by A. Dal Corso  v.5.0.99 svn rev. 10869
    Author: ADC
    Generation date: 10Apr2014
    Pseudopotential type: USPP
    Element: Cd
    Functional: PBE

    Suggested minimum cutoff for wavefunctions:  37. Ry
    Suggested minimum cutoff for charge density: 179. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   1.9000

    Valence configuration:
    nl pn  l   occ       Rcut    Rcut US       E pseu
    5S  1  0  2.00      2.000      2.100    -0.507116
    5P  2  1  0.50      2.100      2.300    -0.139894
    4D  3  2  9.50      1.700      1.800    -1.069765
    Generation configuration:
    5S  1  0  2.00      2.000      2.100    -0.507115
    5S  1  0  0.00      1.700      2.100     2.300000
    5P  2  1  0.50      2.100      2.300    -0.139894
    5P  2  1  0.00      1.800      2.300     8.000000
    4D  3  2  9.50      1.700      1.800    -1.069763
    4D  3  2  0.00      1.700      1.800     4.300000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &amp;input
   title='Cd',
   zed=48.,
   rel=1,
   config='[Kr] 4d9.5 5s2.0 5p0.5',
   iswitch=3,
   dft='PBE'
 /
 &amp;inputp
   pseudotype=3,
   file_pseudopw='Cd.pbe-dn-rrkjus_psl.0.3.1.UPF',
   author='ADC',
   lloc=-1,
   rcloc=1.9,
   which_augfun='PSQ',
   rmatch_augfun=1.6,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.3,
   tm=.true.
 /
6
5S  1  0  2.00  0.00  2.00  2.10  0.0
5S  1  0  0.00  2.30  1.70  2.10  0.0
5P  2  1  0.50  0.00  2.10  2.30  0.0
5P  2  1  0.00  8.00  1.80  2.30  0.0
4D  3  2  9.50  0.00  1.70  1.80  0.0
4D  3  2  0.00  4.30  1.70  1.80  0.0
</PP_INPUTFILE>
  </PP_INFO>
  <!--                               -->
  <!-- END OF HUMAN READABLE SECTION -->
  <!--                               -->
  <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso  v.5.0.99 svn rev. 10869'
             author="ADC"
             date="10Apr2014"
             comment=""
             element="Cd"
             pseudo_type="USPP"
             relativistic="scalar"
             is_ultrasoft="T"
             is_paw="F"
             is_coulomb="F"
             has_so="F"
             has_wfc="F"
             has_gipaw="F"
             paw_as_gipaw="F"
             core_correction="T"
             functional="PBE"
             z_valence="1.200000000000000E+001"
             total_psenergy="-1.217697563378723E+002"
             wfc_cutoff="3.711761800665363E+001"
             rho_cutoff="1.793020146264195E+002"
             l_max="2"
             l_max_rho="4"
             l_local="-1"
             mesh_size="1239"
             number_of_wfc="3"
             number_of_proj="6"/>
  <PP_MESH dx="1.250000000000000E-002" mesh="1239" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="4.800000000000000E+001">
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