[Pw_forum] a question about MnSe

[Paolo Giannozzi]

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