[Pw_forum] a question about MnSe

[mohnish pandey]

Dear Dr. Paolo,
                          I have not found any sound results yet...

On Fri, Jan 21, 2011 at 7:02 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> mohnish pandey wrote:
>
> > I am trying to do bulk calculations for MnSe in rocksalt and wurtzite
> structure.
> > It has AFM ground state in rocksalt structure but after checking
> convergence I am
> > finding "rocksalt" structure to be energetically higher than wurtzite
> structure.
>
> getting correct results in Mn systems is far from obvious. Is there any
> independent evidence (i.e. other calculations) that plain DFT (PBE in
> your case) gives the correct ground state?
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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-- 
Regards,
MOHNISH,
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Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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