[Pw_forum] Ultrasoft Pseudo potential for Mn

Paolo Giannozzi giannozz at democritos.it
Thu Jan 14 19:07:28 CET 2010


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



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