[Pw_forum] pw2casino question
giannozz at nest.sns.it
Fri Apr 7 10:59:51 CEST 2006
On Thursday 06 April 2006 15:57, Fernando A Reboredo wrote:
> I would like to know if it its physically meaningful to run pw2casino
> with wavefunctions generated with Vanderbilt ultrasoft
> pseudopotentials. At first sight it seams norm conserving pseudo
> is the only safe option for pw2casino However, in order to avoid
> contributing to global warming I would prefer to use ultrasofts.
> Who would be the proper person to ask?
the people using CASINO, I guess. Note that Kohn-Sham orbitals
for ultrasoft PP's are not normalized, i.e. \sum_G |c(G)|^2 < 1 .
There are procedures to reconstruct all-electron (as opposed to
pseudo) normalized orbitals but these are no longer written in
plane waves alone.
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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