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

[Peter Blaha]

On 11/06/2016 06:54 PM, Abderrahmane Reggad wrote:
> 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.

Where is the problem ? Use it.

> 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:

Yes!!!! it must give the same result. This is the "secret" why we do a 
"self-consistent-field" 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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