This pseudopotential file has been produced using the code ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) fully-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 description 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. ----- This pseudopotential was produced with the SG15 1.0 and/or 1.1 parameter sets, the Schlipf-Gygi norm-conserving pseudopotential library. 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 The above authors kindly ask that you include this reference in all publications associated to this pseudopotential. Please note this fully-relativistic version does not employ the above self-consistent procedure at the fully-relativistic level. ----- This pseudopotential was produced by Peter Scherpelz for the purpose of performing GW calculations with spin-orbit-coupling. Please see the publication: P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) http://dx.doi.org/10.1021/acs.jctc.6b00114 If you use these pseudopotentials in your work, we also kindly ask that you cite the above publication. ----- 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. The SG15 library is Copyright 2015 The Regents of the University of California. Further modifications of these files are Copyright 2016 Peter Scherpelz. # ATOM AND REFERENCE CONFIGURATION # atsym z nc nv iexc psfile Fe 26.00 3 4 4 upf # # 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 2.09 -3.45 5 8 6.69 1 2.11 -2.19 5 8 7.45 2 2.06 -0.27 5 8 8.56 # # LOCAL POTENTIAL # lloc, lpopt, rc(5), dvloc0 4 5 1.87 0.00 # # VANDERBILT-KLEINMAN-BYLANDER PROJECTORs # l, nproj, debl 0 2 3.2598 1 2 2.9512 2 2 1.2415 # # MODEL CORE CHARGE # icmod, fcfact 0 0.00 # # 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 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 0.3200 0.3300 0.3400 0.3500 0.3600 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