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

[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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