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
