On Nov 15, 2007, at 3:26 , ? ? wrote: > The Cs pseudopotential on pwscf.org considers only one electron. > But more electrons should be considered as valence electrons if > I want study the characters of Cs under very high pressure. > Therefore, I considered the configurations 5s2 5p6 6s1 for Cs.
my first first-principle calculation was about phase transitions in CsI under pressure (PRB 35, 765 (1987)) : see the "Notes on Pseudopotential Generation" in atomic_doc/pseudo-gen.pdf . We used a 9-electron PP (in semilocal form, so unsuitable for today's usage). Most likely, if you get bad results, your pseudopotential has a ghost, as explained in the above mentioned "Notes", or you haven't followed the correct procedure in generating it. I have four 9-e PP's on my disk, generated in 2005. They are PBE and PZ (Perdew-Zunger LDA), 5s2 5p6 6s0 and 5s2 5p6 6s1, L=0 is the local part for all of them. I don't remember why they are there and whether they work or not. They come with some atomic tests, plus tests for metallic Cs that somebody did somewhere, whose results I ignore. Here they are: http://www.fisica.uniud.it/~giannozz/public/Cs.tar.gz No warranty. If some of them seem to work, please report (nobody does it, but I keep asking) Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
