This pseudopotential file has been produced using the code
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
scalar-relativistic version 2.1.1, 03/26/2014 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)
http://dx.doi.org/10.1016/j.cpc.2015.05.011
We kindly ask that you include this reference in all publications
associated to this pseudopotential.
Input file for PP generation:
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
Ir 77.00 10 4 4 fpmd
#
# 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
4 3 14.00
5 0 2.00
5 1 6.00
6 0 2.00
5 2 7.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
3
#
# l, rc, ep, ncon, nbas, qcut
0 2.29513 -3.60092 5 8 7.00413
1 2.11127 -2.01014 5 8 7.73431
2 2.29513 -0.26267 5 8 6.62769
3 2.87898 0.19712 5 8 5.92437
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.40737 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 3.36825
1 2 1.96547
2 2 1.83951
3 2 1.41793
#
# MODEL CORE CHARGE
# icmod, fcfact
0 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
Ir
77
192.22000122
17
0.0100
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