File: Ne_ONCV_PBE-1.0.oncvpsp.upf

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quantum-espresso-data-sssp 1.3.0-3
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file content (1876 lines) | stat: -rw-r--r-- 109,285 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
  Ne 10.00    1    2       4      upf
#
#   n    l    f        energy (Ha)
    1    0    2.00
    2    0    2.00
    2    1    6.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    1
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.62070  -1.33786    5    8   7.96858
    1   2.65215  -0.49002    5    8   6.60628
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   2.62070      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   1.54861
    1    2   1.11000
#
# 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="Ne"
       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="    8.00"
       total_psenergy="  -6.08141311135E+01"
       rho_cutoff="   7.57000000000E+00"
       l_max="1"
       l_local="-1"
       mesh_size="   758"
       number_of_wfc="2"
       number_of_proj="4"/>
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 </PP_RHOATOM>
</UPF>