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 Se 34.00 6 2 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 4.00 # # PSEUDOPOTENTIAL AND OPTIMIZATION # lmax 2 # # l, rc, ep, ncon, nbas, qcut 0 2.57140 -0.63530 5 8 4.65254 1 2.69707 -0.23929 5 8 4.06948 2 2.57140 0.07681 5 8 4.64417 # # LOCAL POTENTIAL # lloc, lpopt, rc(5), dvloc0 4 5 2.48101 0.00000 # # VANDERBILT-KLEINMAN-BYLANDER PROJECTORs # l, nproj, debl 0 2 0.80129 1 2 1.00032 2 2 0.64734 # # 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 Se 34 78.95999908 6 0.0100 -5.4825353711E+00 -5.4902716340E+00 -5.5165391242E+00 -5.5559128410E+00 -5.6029677841E+00 -5.6519918224E+00 -5.6980193321E+00 -5.7374512961E+00 -5.7682312144E+00 -5.7896866367E+00 -5.8021921593E+00 -5.8067883397E+00 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