No subject

(actually,
if you have the entire pdf, I am interested for a personal copy...)

Thank you very much
Regards
Jean-Yves Raty

-------------------------------------------------------------------------=
---
-----------------------
FNRS-Universite de Liege
Tel : + 32-4-3663747
Institut de Physique B5
Fax : + 32-4-3662990
B4000 Sart-Tilman
Email : jyraty at ulg.ac.be
Belgique
 =20

-----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?=20

"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=20
> code?

see attached, eq. 41 . Integrals are performed numerically=20
on a radial grid.

P.
--=20
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513=20
Piazza dei Cavalieri 7      I-56126 Pisa, Italy