[Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

Abderrahmane Reggad Sat, 05 Nov 2016 08:00:56 -0700

Dear Wien2k Users

I want to know if there is a difference between the case.inst files for the
non spin-polarized and spin-polarized cases.

We take the example of Ni:

Ni
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N

Best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie

Answers at the following link:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14848.html