Hello SIESTers,
I am trying to generate a pseudo potential for Pb considering semi-core
states and spin polarization. The orbital "d" is considered with occupation
equal 10.
Under this conditions, I got the pseudopotential with some "****"
indicating problem with the output scheme.
If I put 9 electrons instead 10 for the "d" orbital, the ATOM program runs
normally. So, the problem should be in the source code considering this
extra "character".
Does any one knows what file should I modify in order to fix this issue?
Best regards,
Camps
****************
INP:
pe -- file generated from Pb + vdW
tm2
Pb vls
0.000 0.000 0.000 0.000 0.000 0.000
12 4
6 0 2.000 0.000 #6s
6 1 2.000 0.000 #6p
5 2 10.000 0.000 #5d
5 3 0.000 0.000 #5f
3.93000 2.87000 3.10000 3.10000 0.00000 1.10000 Core corrs
#23456789012345678901234567890123456789012345678901234567890 Ruler
OUTPUT for 9 electrons (5d9):
Pb vl isp pcec
ATM3.3 5-DEC-13 Troullier-Martins
6s2.00,0.00s3.93/6p2.00,0.
00s2.84/5d9.00,0.00s3.10/5f0.00,0.00s3.10/
