[Wien] The number of atoms in antiferromagnetic calculation

Abed Reg jazairdz at gmail.com
Thu Nov 27 23:23:13 CET 2014


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.
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