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

[Peter Blaha]

No, it is not a bug.

a) For a non-spinpolarized calculation it does not matter and you can 
start with either spin-polarized or non-spinpolarized atoms.

b) For antiferromagnetic and some ferromagnetic cases you have to run
instgen -ask   BEFORE you run init_lapw -b

Am 06.11.2016 um 12:35 schrieb 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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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