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
?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-boun...@zeus.theochem.tuwien.ac.at
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