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.
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