Hi!
I have been trying to generate a GGA pseudo potential for technitium atom. I
get an inconsistent behaviour
in the log derivative for the channels l=1 and l=3, which are actually
unoccupied.Should I change the occupancy of these channels (like putting an
electron in 5p state gives better result) or change the cutoff radii. Using
relativistic effects doesnot help. Here is the input file:
#
# Pseudopotential generation for Tc
# pg: simple generation
#
pg tc
tm2 4.0 # PS flavor, logder R
n=Tc c=pb # Symbol, XC flavor,{ |r|s}
0.0 0.0 0.0 0.0 0.0 0.0
8 4 # norbs_core, norbs_valence
5 0 1.00 0.00 # 3s2
5 1 0.00 0.00 # 3p2
4 2 6.00 0.00 # 3d0
4 3 0.00 0.00 # 4f0
2.64 2.71 2.71 2.71 0.00 0.90
#
# Last line (above):
# rc(s) rc(p) rc(d) rc(f) rcore_flag rcore
#
#23456789012345678901234567890123456789012345678901234567890
