[Wien] The number of atoms in antiferromagnetic calculation

[Abed Reg]

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



- Yes, I have browsed the archives AND READ THE USERS GUIDE and the

FAQ pages Peter provides, but I couldn't solve my problem that way.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141127/204665c2/attachment.html>