Zr_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 Zr 40.00 6 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 5 0 2.00 4 2 2.00 # # PSEUDOPOTENTIAL AND OPTIMIZATION # lmax 2 # # l, rc, ep, ncon, nbas, qcut 0 2.49215 -2.00302 5 8 5.48929 1 1.89419 -1.19294 5 8 7.16220 2 2.18569 -0.13226 5 8 6.42328 # # LOCAL POTENTIAL # lloc, lpopt, rc(5), dvloc0 4 5 1.51006 0.00000 # # VANDERBILT-KLEINMAN-BYLANDER PROJECTORs # l, nproj, debl 0 2 1.83987 1 2 1.98432 2 2 1.46036 # # 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 Zr 40 91.22399902 12 0.0100 -1.7604736571e+01 -1.7604087009e+01 -1.7602136383e+01 -1.7598878876e+01 -1.7594304790e+01 -1.7588400549e+01 -1.7581148700e+01 -1.7572527908e+01 -1.7562512962e+01 -1.7551074770e+01 -1.7538180364e+01 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