Sorry, I missed the AFM part. In your case, then, the system is rhombohedral, and will relax away from the cubic structure, as your results showed.
On 01/20/2011 01:08 AM, mohnish pandey wrote: > Dear Michael! > To get an AFM ground state we I think we > should have atleast two Mn atom. I did the calculation for Rocksalt > symmetry but it was also not giving proper results. > -- Michael J. Mehl Head, Center for Computational Materials Science Naval Research Laboratory Code 6390 Washington DC
