File: Si.pbe-n-rrkjus_psl.1.0.0.UPF

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quantum-espresso-data-sssp 1.3.0-3
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file content (13664 lines) | stat: -rw-r--r-- 1,299,382 bytes
<UPF version="2.0.1">
  <PP_INFO>
    Generated using "atomic" code by A. Dal Corso  v.5.1
    Author: ADC
    Generation date: 10Oct2014
    Pseudopotential type: USPP
    Element: Si
    Functional: PBE

    Suggested minimum cutoff for wavefunctions:  44. Ry
    Suggested minimum cutoff for charge density: 175. 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
    3S  1  0  2.00      1.600      1.800    -0.794728
    3P  2  1  2.00      1.600      1.800    -0.299965
    Generation configuration:
    3S  1  0  2.00      1.600      1.800    -0.794724
    3S  1  0  0.00      1.600      1.800     6.000000
    3P  2  1  2.00      1.600      1.800    -0.299964
    3P  2  1  0.00      1.600      1.800     6.000000
    3D  3  2  0.00      1.600      1.800     0.100000
    3D  3  2  0.00      1.600      1.800     0.300000

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &amp;input
   title='Si',
   zed=14.,
   rel=1,
   config='[Ne] 3s2 3p2 3d-1',
   iswitch=3,
   dft='PBE'
 /
 &amp;inputp
   lpaw=.false.,
   pseudotype=3,
   file_pseudopw='Si.pbe-n-rrkjus_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=1.9,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.3,
   tm=.true.
 /
6
3S  1  0  2.00  0.00  1.60  1.80  0.0
3S  1  0  0.00  6.00  1.60  1.80  0.0
3P  2  1  2.00  0.00  1.60  1.80  0.0
3P  2  1  0.00  6.00  1.60  1.80  0.0
3D  3  2  0.00  0.10  1.60  1.80  0.0
3D  3  2  0.00  0.30  1.60  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.5.1'
             author="ADC"
             date="10Oct2014"
             comment=""
             element="Si"
             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="4.000000000000000E+000"
             total_psenergy="-1.102230803678973E+001"
             wfc_cutoff="4.374353160781668E+001"
             rho_cutoff="1.749741264312667E+002"
             l_max="2"
             l_max_rho="4"
             l_local="-1"
             mesh_size="1141"
             number_of_wfc="2"
             number_of_proj="6"/>
  <PP_MESH dx="1.250000000000000E-002" mesh="1141" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="1.400000000000000E+001">
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 2.139073090385798E-046
  </PP_RHOATOM>
</UPF>