File: Ra.paw.z_20.ld1.psl.v1.0.0-high.upf

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quantum-espresso-data-sssp 1.3.0-3
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<?xml version="1.0" encoding="UTF-8"?>
<UPF version="2.0.1">
  <PP_INFO><![CDATA[
Generated using "atomic" code by A. Dal Corso  v.6.3MaX
Author: ADC
Generation date: 27May2022
Pseudopotential type: PAW
Element: Ra
Functional:  SLA  PW   PBX  PBC
    Suggested minimum cutoff for wavefunctions:  78. Ry
    Suggested minimum cutoff for charge density: 523. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   2.1000
    Pseudopotential contains additional information for GIPAW reconstruction.
    Valence configuration:
    nl pn  l   occ       Rcut    Rcut US       E pseu
    6S  1  0  2.00      1.200      2.000    -2.569906
    7S  2  0  2.00      1.200      2.000    -0.241172
    6P  2  1  6.00      1.200      2.200    -1.218523
    5D  3  2 10.00      0.850      1.500    -5.086219
    Generation configuration:
    6S  1  0  2.00      1.200      2.000    -2.569920
    7S  2  0  2.00      1.200      2.000    -0.241177
    7S  2  0  0.00      1.200      2.000     6.000000
    6P  2  1  6.00      1.200      2.200    -1.218533
    7P  3  1  0.00      1.200      2.200     6.500000
    5D  3  2 10.00      0.850      1.500    -5.086235
    5D  3  2 -2.00      0.850      1.500    -3.200000
    Pseudization used: troullier-martins
]]>
    <PP_INPUTFILE><![CDATA[
 &input
   title='Ra',
   zed=88.,
   rel=1,
   config='[Xe] 4f14.0 5d10.0 6s2.0 6p6.0 6d0. 7s2. 7p0.',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Ra.pbe-spdn-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=2.1,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.2,
   tm=.true.
 /
7
6S  1  0  2.00  0.00  1.20  2.00  0.0
7S  2  0  2.00  0.00  1.20  2.00  0.0
7S  2  0  0.00  6.00  1.20  2.00  0.0
6P  2  1  6.00  0.00  1.20  2.20  0.0
7P  3  1  0.00  6.50  1.20  2.20  0.0
5D  3  2 10.00  0.00  0.85  1.50  0.0
5D  3  2 -2.00 -3.20  0.85  1.50  0.0
]]></PP_INPUTFILE>
  </PP_INFO>
  <!--
 END OF HUMAN READABLE SECTION 
-->
  <PP_HEADER generated="Generated using &quot;atomic&quot; code by A. Dal Corso  v.6.3MaX" author="ADC" date="27May2022" comment="" element="Ra" pseudo_type="PAW" relativistic="scalar" is_ultrasoft="true" is_paw="true" is_coulomb="false" has_so="false" has_wfc="true" has_gipaw="true" paw_as_gipaw="true" core_correction="true" functional=" SLA  PW   PBX  PBC" z_valence="2.000000000000e1" total_psenergy="-1.118351854479e3" wfc_cutoff="7.825908558359e1" rho_cutoff="5.234225540117e2" l_max="2" l_max_rho="4" l_local="-1" mesh_size="1287" number_of_wfc="4" number_of_proj="7"/>
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      <!-- augmentation charge multipoles (only for PAW) -->
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</UPF>