[Wien] RE How to do the different magnetic calculation for a material (for example:NiO)

[delamora]

?There is a discussion about this in the WIEN in December 1:

"What's the crystal structure of NaCl in antiferromagnetic calculation"

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11525.html?

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Abed Reg <jazairdz at gmail.com>
Enviado: martes, 23 de diciembre de 2014 09:55 a. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] RE How to do the different magnetic calculation for a material (for example:NiO)

I want to do a magnetic calculation for the NiO in NaCl structure.
I know how to do a ferromagnetic calculation and I know that the antiferromagnetic calculation need to use supercell but how to do that?
I want to do a paramagnetic calculation but I don't know how to do it and as dr Blaha said that a paramagnetic calculation is not a non magnetic one.
I want also to do a diamagnetic calculation if it's possible.

Thanks

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie


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