[Pw_forum] Using another basis set

[Jean-Yves Raty]

Dear Professor Gianozzi,
>From which reference book is the attached pdf file taken from ? (actually,
if you have the entire pdf, I am interested for a personal copy...)

Thank you very much
Regards
Jean-Yves Raty

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FNRS-Universite de Liege
Tel : + 32-4-3663747
Institut de Physique B5
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Email : jyraty at ulg.ac.be
Belgique
  

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf
Of Paolo Giannozzi
Sent: Wednesday, May 10, 2006 3:11 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Using another basis set


On Wednesday 10 May 2006 10:01, Diep Quang Vinh wrote:

> In the code pw, I know that we use plane wave as the basis set,
> is it possible for us to import different set and run the code? 

"to import results obtained from different basis sets" is in principle
possible, even if not trivial. To use a different basis set, you may want to
use a different code.

> do you have an idea on how one calculates the KB projector within the 
> code?

see attached, eq. 41 . Integrals are performed numerically 
on a radial grid.

P.
-- 
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