Hi, all
I have produced a pseudopotential (psp) for Uranium atom within LDA and GGA
using the Atom code. When I do calculations with a Uranium atom using the two
pseudopotentials, there is a big differences in the total energy of the single
atom, so I think the psp I have produced is wrong, but I do not know what is
the problem and how to fix it.
The input file for producing the psp is appended. Any comment or suggestion is
appreciated.
Fei Mao
Beijing Normal University
#
# Pseudopotential generation for Silicon
# pg: simple generation
#
pe U
tm2 3.0 # PS flavor, logder R
n=U c=pbr # Symbol, XC flavor,{ |r|s}
0.0 0.0 0.0 0.0 0.0 0.0
15 4 # norbs_core, norbs_valence
7 0 2.00 0.00 # 7s2
7 1 0.00 0.00 # 6p6
6 2 1.00 0.00 # 6d2
5 3 3.00 0.00 # 5f0
2.83 3.68 2.59 2.83 0.00 0.00
#
# Last line (above):
# rc(s) rc(p) rc(d) rc(f) rcore_flag rcore
#
#23456789012345678901234567890123456789012345678901234567890
#
