[Pw_forum] Ultrasoft Pseudo potential for Mn

[vtmtrinh at caltech.edu]

Dear Paolo,

Thank you! From your experience, for Mn-based which DFT is the best to be
used?

Trinh

> 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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