[Pw_forum] pw2casino question

[Paolo Giannozzi]

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
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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