[Pw_forum] consistent Fe,Se,Te pseudopotential files

Paolo Giannozzi giannozz at democritos.it
Mon Jun 21 09:59:01 CEST 2010

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).

Paolo Giannozzi, Democritos and Udine University

More information about the users mailing list