Hi,
I'm trying to generate a Zr pseudopotential (PP) with s and p semi-core
states using ATOM with a neutral atom configuration.
The neutral atom configuration for Zr is
1s^2 2s^2 2p^6 3s^2 3p^6 3d^10 | 4s^2 4p^6 4d^2 5s^2
I want to keep the 4s and 4p electron as semi-core states. I only need
one projector per angular momentum channel (i.e. use the same projector
for 4s and 5s). However, when I use the following input file with ATOM,
no PP is produced. I don't even get an error flag though.
pg Zr
tm2
n=Zr c=car
0.0 0.0 0.0 0.0
6 4
4 0 2.00 0.00
4 1 6.00 0.00
4 2 2.00 0.00
5 0 2.00 0.00
1.35 1.45 1.55 1.35
If I remove the information for n=5 l=0 and change the number of valence
orbitals to 3, I end up with a PP generate for the ionic configuration
Zr+2.
Does anyone have any ideas as to how I can do this for neutral Zr
configuration?
Bests,
--
Nichols A. Romero
4-133 ESB, MC 704 508 East Michigan Avenue
1110 West Green Street Apartment 12
Urbana, IL 61801-3080 Urbana, IL 61801-5176
(217) 333-6108 (217) 417-5210
