Be_ONCV_PBE-1.2
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
Be 4.00 0 2 4 fpmd
#
# n l f energy (Ha)
1 0 2.00
2 0 2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
1
#
# l, rc, ep, ncon, nbas, qcut
0 2.34873 -3.90326 5 8 7.76179
1 1.89489 0.27661 5 8 7.99088
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.03128 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 3.69710
1 2 2.43154
#
# 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
Be
4
9.01220036
4
0.0100
2.1107979196e-01 2.0960403928e-01 2.0517811939e-01 1.9780604676e-01
1.8749451220e-01 1.7425288281e-01 1.5809320202e-01 1.3903018957e-01
1.1708124152e-01 9.2266430260e-02 6.4608504475e-02 3.4133050187e-02
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