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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100621/df4bb41e/attachment.htm
