[Pw_forum] A psudopotential for Manganese (LDA NC)

[Ren PJ]

On Wed, 14 Sep 2011 17:04:37 +0200 (CEST)
"giacsport at libero.it" <giacsport at libero.it> wrote:

> Dear All,
>               I am looking for a tested pseudopotential for
> Manganese, LDA and Norm Conserving. Both 7e- and 13e- in the valence
> would be ok. I took a look on the database and I noticed that for Mn
> there is only USPP and GGA. I also read in the forum the suggestion
> in case to use a high cutoff for such pseudo (pssibly 130 Ry)
> 
> Has anyone something to share with me? Excuse me for asking, but I am
> not very good in generating pseudopotential by myself.
> 
> 
> Thanks in advance.
> 
> My very best,
> Giacomo
> 
> 
> 
> 
> 
> Giacomo Giorgi,
> Department of Chemical Engineering,
> The University of Tokyo,
> Hongo, Bunkyo-ku, Tokyo,
> Japan
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You can find PP of Mn in this website,
http://charter.cnf.cornell.edu/ , you need to convert the PP to the
format of pwscf by using the tools in upftools/ directory.
As I know, NCPP need a higher cutoff than USPP.

Pengju