[Pw_forum] Generating VBC pseudo of Mg with ld1?

Paolo Giannozzi giannozz at democritos.it
Wed Jun 25 10:20:28 CEST 2008


merlin meheut wrote:

> [...] I realized that a pseudopotential generated using  
> Von-Barth Car scheme gave pretty good results in LDA [...]
> I would like to try a similar approach with PBE functional.
> [...] Apparently, on O-sesame webpage

there is no such thing as an "O-sesame webpage"

> it is mentioned that  this possibility is "temporarily removed".

nothing is more permanent than "temporary" changes. It was
"temporarily removed" no less than 5 years ago. It isn't easy
to generate pseudotentials, the core correction is implemented
in a lousy way, and a simple analytical form for PP isn't any
longer as important as it used to be

> Is there a way to get old versions of ld1 code that do it?

try this (no warranty):
   http://www.fisica.uniud.it/~giannozz/public/atom.tar.gz
Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy



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