My question to wien mail list about antiferromagnetic calculation of NiO

Abed Reg Thu, 27 Nov 2014 14:25:21 -0800 

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 space group

The reply is here:  https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11496.html