File: Xe_ONCV_PBE-1.1.oncvpsp.upf

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quantum-espresso-data-sssp 1.3.0-3
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file content (3534 lines) | stat: -rw-r--r-- 192,806 bytes
<UPF version="2.0.1">
  <PP_INFO>

 This pseudopotential file has been produced using the code
 ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
 scalar-relativistic version 3.3.1 12/12/2017 by D. R. Hamann
 The code is available through a link at URL www.mat-simresearch.com.
 Documentation with the package provides a full discription of the
 input data below.


 While it is not required under the terms of the GNU GPL, it is
 suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
 in any publication using these pseudopotentials.

    <PP_INPUTFILE>
# ATOM AND REFERENCE CONFIGURATION
# atsym  z   nc   nv     iexc    psfile
  Xe 54.00    8    3       4      upf
#
#   n    l    f        energy (Ha)
    1    0    2.00
    2    0    2.00
    2    1    6.00
    3    0    2.00
    3    1    6.00
    3    2   10.00
    4    0    2.00
    4    1    6.00
    4    2   10.00
    5    0    2.00
    5    1    6.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   3.01052  -0.72551    5    8   4.78447
    1   3.01052  -0.30261    5    8   5.38876
    2   2.70406  -2.18230    5    8   6.88792
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   2.31564      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   1.39003
    1    2   0.92996
    2    2   2.33954
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    0   0.00000   0.00000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
   -5.00    3.00    0.02
#
# OUTPUT GRID
# rlmax, drl
    6.00    0.01
#
# TEST CONFIGURATIONS
# ncnf
    0
# nvcnf
#   n    l    f
    </PP_INPUTFILE>
  </PP_INFO>
  <!--                               -->
  <!-- END OF HUMAN READABLE SECTION -->
  <!--                               -->
    <PP_HEADER
       generated="Generated using ONCVPSP code by D. R. Hamann"
       author="anonymous"
       date="180627"
       comment=""
       element="Xe"
       pseudo_type="NC"
       relativistic="scalar"
       is_ultrasoft="F"
       is_paw="F"
       is_coulomb="F"
       has_so="F"
       has_wfc="F"
       has_gipaw="F"
       core_correction="F"
       functional="PBE"
       z_valence="   18.00"
       total_psenergy="  -2.31794043546E+02"
       rho_cutoff="   1.10500000000E+01"
       l_max="2"
       l_local="-1"
       mesh_size="  1106"
       number_of_wfc="3"
       number_of_proj="6"/>
 <PP_MESH>
   <PP_R type="real"  size="1106" columns="8">
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    0.1600    0.1700    0.1800    0.1900    0.2000    0.2100    0.2200    0.2300
    0.2400    0.2500    0.2600    0.2700    0.2800    0.2900    0.3000    0.3100
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    1.2800    1.2900    1.3000    1.3100    1.3200    1.3300    1.3400    1.3500
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   10.7200   10.7300   10.7400   10.7500   10.7600   10.7700   10.7800   10.7900
   10.8000   10.8100   10.8200   10.8300   10.8400   10.8500   10.8600   10.8700
   10.8800   10.8900   10.9000   10.9100   10.9200   10.9300   10.9400   10.9500
   10.9600   10.9700   10.9800   10.9900   11.0000   11.0100   11.0200   11.0300
   11.0400   11.0500
   </PP_R>
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    1.1137665812E-05    1.0964283585E-05    1.0793600192E-05    1.0625573642E-05
    1.0460162596E-05    1.0297326356E-05    1.0137024859E-05    9.9792186620E-06
    9.8238689371E-06    9.6709374590E-06    9.5203865967E-06    9.3721793043E-06
    9.2262791113E-06    9.0826501093E-06
 </PP_RHOATOM>
</UPF>