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 GĂ©nie Physique
Université Ibn Khaldoun - Tiaret
Algerie




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