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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum 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
