diff --git a/potentials/pseudo.N_ONCV_PBE_SG15 b/potentials/pseudo.N_ONCV_PBE_SG15 new file mode 100644 index 00000000..958c0c8b --- /dev/null +++ b/potentials/pseudo.N_ONCV_PBE_SG15 @@ -0,0 +1,1863 @@ +# 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 +# as distributed by Mat-Sim Research at www.mat-simresearch.com. +# Reference: +# D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +# DOI:https://doi.org/10.1103/PhysRevB.88.085117 +# +# Pseudopotential generation was done by M. Schlipf and F. Gygi using +# the input parameters obtained from their optimization algorithm. +# Reference: +# M. Schlipf and F. Gygi, Computer Physics Communications (2015) +# DOI: 10.1016/j.cpc.2015.05.011 +# http://dx.doi.org/10.1016/j.cpc.2015.05.011 +# http://www.quantum-simulation.org +# License: +# 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. +# +# Format: +# The format of this file has been adapted to match MGmol pseudopotential +# parser using the script convertONCVPSP_SG15.py +# +N_ONCV_PBE-1 +# +color +#radii of balls and covalent bonds +-1. -1. +# Nlcc flag +0 +# Atomic number +7 +# Atomic mass +14.00699997 +# Number of valence electrons +5 +#Gaussian core charge parameter rc +1.0 +# Number of potentials +3 +# l-value for state which is local, then type of potential format +2 3 +# Local potential radius +3.2 +# Non-local potential radius +3.2 +# number of points in radial grid +602 +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj +0 2 0.7070940539E+01 0.9781080649E+00 +1 2 -0.4781783452E+01 -0.1328201236E+01 +# l= 0 +0.0 -8.3833937254 3.4232195615 +0.01 -8.3799978758 3.4202071705 +0.02 -8.3697860653 3.4111530231 +0.03 -8.3527825341 3.3960738696 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