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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 3.3.0 08/16/2017 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
Mo 42.00 6 4 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 5.00
5 0 1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 1.45000 -2.36471 4 7 8.20000
1 1.45000 -1.41432 4 7 8.80000
2 1.35000 -0.13792 4 7 8.80000
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.25000 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 2.21453
1 2 2.00000
2 2 2.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3 3.00000 1.30000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00 12.00 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="171031"
comment=""
element="Mo"
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="T"
functional="PBE"
z_valence=" 14.00"
total_psenergy=" -1.36137425061E+02"
rho_cutoff=" 1.63900000000E+01"
l_max="2"
l_local="-1"
mesh_size=" 1640"
number_of_wfc="4"
number_of_proj="6"/>
<PP_MESH>
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</PP_RHOATOM>
</UPF>
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