Dear Nicola, Thanks a lot for your reply. The pseudo mentioned by you has one electron in valence. However, from PW-FORUM, I came to know that it might be better to use 9 valence electrons in case of Cesium (Cs). May I get a Cs Ultra-soft PP (LDA & GGA), preferably with 9 electrons in valence, from your USPP collection?
Yours sincerely, Suza On Thu, Jul 1, 2010 at 4:25 PM, Nicola Marzari <marzari at mit.edu> wrote: > > > Dear Suza W, > > There is a norm-conserving PBE pseudo on the website, with all the > details needed to > generate again using LDA. > > Alkali metals have very soft pseudopotentials to begin with, so you > should be fine. > > > nicola > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100701/514f13d6/attachment.htm