Fe_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 Fe 26.00 3 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 4 0 2.00 3 2 6.00 # # PSEUDOPOTENTIAL AND OPTIMIZATION # lmax 2 # # l, rc, ep, ncon, nbas, qcut 0 2.08667 -3.45509 5 8 6.68986 1 2.11172 -2.20653 5 8 7.45338 2 2.06193 -0.27580 5 8 8.55864 # # LOCAL POTENTIAL # lloc, lpopt, rc(5), dvloc0 4 5 1.87426 0.00000 # # VANDERBILT-KLEINMAN-BYLANDER PROJECTORs # l, nproj, debl 0 2 3.26061 1 2 2.97009 2 2 1.24375 # # 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 Fe 26 55.84500122 16 0.0100 -2.0604853855e+01 -2.0604566547e+01 -2.0603690740e+01 -2.0602184788e+01 -2.0599979279e+01 -2.0596977036e+01 -2.0593053119e+01 -2.0588054823e+01 -2.0581801676e+01 -2.0574085446e+01 -2.0564670131e+01 -2.0553328107e+01 -2.0539972329e+01 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