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

[Peter Blaha]

Use instgen -ask     and compare what you get in the different cases.

Am 05.11.2016 um 16:00 schrieb Abderrahmane Reggad:
>
> 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
>
>
>
>
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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