[Pw_forum] Ultrasoft Pseudo potential for Mn

[Paolo Giannozzi]

vtmtrinh at caltech.edu wrote:

> The reason why I am thinking of LDA, since my unit cell includes more than
> 200 atoms of 3 different elements (Mn, Ba, and Sb).  From your advise, I
> think will switch to PBE.

gradient-corrected functionals have just a small overhead wrt LDA.
They don't do miracles either : Mn-based systems may or may not
be well described by plain (i.e. gradient-corrected) DFT

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy