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: [insert reference to paper here] 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 In 49.00 8 3 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 5 0 2.00 5 1 1.00 # # PSEUDOPOTENTIAL AND OPTIMIZATION # lmax 2 # # l, rc, ep, ncon, nbas, qcut 0 3.16313 -0.30176 5 8 3.99918 1 3.20109 -0.09256 5 8 3.99615 2 2.61354 -0.68439 5 8 6.87642 # # LOCAL POTENTIAL # lloc, lpopt, rc(5), dvloc0 4 5 1.66100 0.00000 # # VANDERBILT-KLEINMAN-BYLANDER PROJECTORs # l, nproj, debl 0 2 0.99387 1 2 1.08723 2 2 1.72711 # # 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 In 49 114.81999969 13 0.0100 -1.6697851452E+01 -1.7284533183E+01 -1.7479837063E+01 -1.7476269412E+01 -1.7466336551E+01 -1.7451487191E+01 -1.7432362610E+01 -1.7409818276E+01 -1.7384541494E+01 -1.7357004537E+01 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