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

2014-12-23 Thread Abed Reg
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

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

2014-12-23 Thread 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-boun...@zeus.theochem.tuwien.ac.at