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|
<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
Kr 36.00 6 2 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
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 2.80229 -0.84704 5 8 4.94079
1 2.86994 -0.33984 5 8 4.26206
2 2.86994 0.12317 5 8 4.58079
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 2.45769 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 1.42340
1 2 1.52195
2 2 1.31977
#
# 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="Kr"
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=" -3.71807884909E+01"
rho_cutoff=" 1.00500000000E+01"
l_max="2"
l_local="-1"
mesh_size=" 1006"
number_of_wfc="2"
number_of_proj="6"/>
<PP_MESH>
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</PP_R>
<PP_RAB type="real" size="1006" columns="8">
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