[Pw_forum] a question about MnSe

[Mike Mehl]

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