On Aug 19, 2008, at 8:16 , Guoying Gao wrote: > I want to study the properties of lithium under high presssure > (about 200 GPa), we all know that the effect of 1s2 electron states > cann't be neglected at the monment. So we should consider 1s2 as the > valence electron. However, there is no such pseudopotential for > lithium in the pwscf website.
now there are, courtesy of Axel Kohlmeyer, but beware: the ultrasoft ones are known to yield strange results in phonon calculations (they were removed some time ago for this reason), while norm-conserving ones will require a very high cutoff P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
