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 -------------- next part -------------- A non-text attachment was scrubbed... Name: plane_waves.pdf Type: application/pdf Size: 36120 bytes Desc: not available Url : /pipermail/attachments/20060510/6c60d922/attachment.pdf
