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

[Abderrahmane Reggad]

Thank your Prof Blaha for your quick answer

I have used the command  "instgen -ask " and I have found the difference
between them as follows:

Non spin-polarized case:

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

Thank your Prof Blaha for your quick answer

I have used the command  "instgen -ask " and I have found the difference
between them as follows:

Non spin-polarized case:

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-polarized  case with spin up:

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

* Spin-polarized  case with spin dn:

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

But the problem was when using the expert mode. I realize that when using
non spin-polarized calculation the case.inst generated is the default one
which is of spin up.

I think it's a bug to resolve

Best regards

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