[Wien] The number of atoms in antiferromagnetic calculation

Wein users, I'm trying to do a antiferromagnetic calculation for the compound NiO. I have found two structure files: the first with three atoms ( two atoms of Ni and one atom of O. the second with four atoms (two atoms of Ni and two atoms of O). I want to know whitch file to consider? and the

Re: [Wien] The number of atoms in antiferromagnetic calculation

I guess you mean the AFM NiO struct files at: [1] https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09765.html [2] https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09763.html Of course, it should be better to use the struct file at [1] with space group