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

[Abderrahmane Reggad]

I think there is a misunderstanding

1/ The problem lies in the expert mode of the graphical interface w2web. I
think I have always to use the instgen -ask script before doing the
initialization within the expert mode even for a non spin-polarized
calculation.

2/ I didn't understand this statement
" For a non-spinpolarized calculation it does not matter and you can start
with either spin-polarized or non-spinpolarized atoms."

Do you mean that I can one of these two configurations for the non
spin-polarized calculation:

*

Non spin-polarized configuration:

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

* Spin up configuration:

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


-- Thanks for your understanding

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