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

[Peter Blaha]

I don't believe (or understand) you.

instgen -nm
init -b
run_lapw

or
instgen
init -b
run_lapw

should give you the same energy.

When you do and FM or AFM calculation, you cannot use   instgen -nm

Am 06.11.2016 um 13:31 schrieb Abderrahmane Reggad:
> But when I have used the spin polarized atoms for a non spin-polarized
> calculation I have found a different energy .
>
> I have done a non spin polarized initialization using the expert mode
> and when comparing the  results with two other calculations fm and afmI
>  to determine the most stable magnetic state I have found  it to be the
> afmI state with the use of the PBE functionnal. I know beforehand that ,
> for the 3d compounds the use of the PBE functionnal leads to the non
> magnetic state according to all the calculations done before. But when I
> have used the non spin-polarized atoms for non magnetic calculation I
> have found the expected results.
>
> summary: The use of spin polarized and non spin-polarized atoms leads
> ***********                  to different energies
>
>
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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