[Wien] The number of atoms in antiferromagnetic calculation

[Gavin Abo]

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 166_R-3m (specific lattice selected), because the struct file at 
[2] with space group R (general lattice selected) had a problem (one of 
the two atomic positions for the O atom was missing [ 
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09764.html 
]).

On 11/27/2014 3:23 PM, Abed Reg wrote:
> 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.