[Wien] The number of atoms in antiferromagnetic calculation

[pieper]

What do you mean by 'true'? You did something - at least I am unable to 
guess what it exactly was that you did - and you got a result connected 
in a unique way with your doings. Up to that point your result is true.

I never actually did the NiO example but with the moment EXACTLY 1.2 I 
suspect that you did not do what you wanted to do. Did the moment change 
at all during the scf cycle or is this the (true) result from 
initialization? Did the energy change in a reasonable way (become 
lower)? Compare the results with less complicated (ferromagnetic, 
non-magnetic) cases ...

And I would strongly recommend to upgrade from that 6 year old version!

Good luck


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 28.11.2014 17:32, schrieb Abed Reg:
> I have used the structure below for the calculation using the
> Wien2K-2008 and i found the results as follow:
> 
> MMINT: 0.00000000
> MMI001: 1.2000000
> MMI002: -1.200000
> MMI003: 0.000000
> MMTOT: 0.0000000
> 
> ENE= - 6372.681304 Ry
> 
> I want to know if the results are true
> 
> --
> 
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun Tiaret
> 
> ALGERIE
> 
> 
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