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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 3.2.2 08/07/2015 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.
Copyright 2015 The Regents of the University of California
This work is licensed under the Creative Commons Attribution-ShareAlike
4.0 International License. To view a copy of this license, visit
http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
This pseudopotential is part of the Schlipf-Gygi norm-conserving
pseudopotential library. Its construction parameters were tuned to
reproduce materials of a training set with very high accuracy and
should be suitable as a general purpose pseudopotential to treat a
variety of different compounds. For details of the construction and
testing of the pseudopotential please refer to:
M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
https://doi.org/10.1016/j.cpc.2015.05.011
We kindly ask that you include this reference in all publications
associated to this pseudopotential.
<PP_INPUTFILE>
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
N 7.00 1 2 3 upf
#
# n l f energy (Ha)
1 0 2.00
2 0 2.00
2 1 3.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
1
#
# l, rc, ep, ncon, nbas, qcut
0 1.61 -0.68 5 8 8.23
1 1.53 -0.27 5 8 9.23
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.12 0.00
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 2.2455
1 2 2.6219
#
# MODEL CORE CHARGE
# icmod, fcfact
0 0.00
#
# 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="Martin Schlipf and Francois Gygi"
date="151201"
comment=""
element="N "
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="PZ"
z_valence=" 5.00"
total_psenergy=" -1.92355940114E+01"
rho_cutoff=" 1.05700000000E+01"
l_max="1"
l_local="-1"
mesh_size=" 1058"
number_of_wfc="2"
number_of_proj="4"/>
<PP_MESH>
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</PP_RHOATOM>
</UPF>
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