Dear All, now it is clear. i thank you all of you for the discussions.
cheers, Gianluca On Mon, Jun 21, 2010 at 1:47 PM, Stefano de Gironcoli <degironc at sissa.it>wrote: > The reason why USPP have been introduced is not for some form of > masochism but because for certain elements of the first row (C-N-O-F) or > for first row transition metals or rare earths NCPP would require very > high cutoff. Most other elements (including Se,Te) can be treated with > much lower cutoffs and do not need USPP construction... > It is convenient therefore to use USPP for the hard elements while you > can stick to NCPP when this is not needed. > And you CAN mix different types. > > And always test convergence of your calculations. > > stefano > > Gianluca Giovannetti wrote: > > Dear Paolo, > > > > thank you for the reply. > > Probably i`m missing something in your statement. :-) > > Are you suggesting to use > > > > Fe.pbe-sp-van.UPF< > http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van.UPF> > > <http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF> > > Te.pbe-rrkj.UPF< > http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF> > > Se.pbe-van.UPF< > http://www.quantum-espresso.org/pseudo/1.3/UPF/Se.pbe-van.UPF> > > > > pseudopotential files evenif there are belonging to different types? > > > > cheers, > > > > Gianluca > > > > On Mon, Jun 21, 2010 at 9:59 AM, Paolo Giannozzi <giannozz at democritos.it > >wrote: > > > > > >> On Monday 21 June 2010 08:04, Gianluca Giovannetti wrote: > >> > >> > >>> i would appreciate much more to have Te Vanderbilt ultrasoft > >>> pseudopotential. > >>> > >> why? the big advantage of ultrasoft PPs is to require a much > >> smaller cutoff. In the case of Fe-Te-Se systems, Fe is by far > >> the hardest element. The cutoff needed for ultrasoft Fe might > >> well be sufficient for norm-conserving Te (and Se as well). > >> > >> P. > >> -- > >> Paolo Giannozzi, Democritos and Udine University > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > >> > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100621/4fc71b42/attachment-0001.htm
