[Pw_forum] pseudopotential for lithium

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222