On *Thu Dec 13 14:41:31* Giuseppe wrote: Dear David > No, I'm afraid you can't do all electron calculations by using QE. You can > imagine that the > representation of a core wavefunction by means of a linear combination of > plane waves is a desperate > task... You can perform different kinds of variable-cell calculation instead > (but always in a plane- > wave/pseudopotential framework). PAW pseudopotentials, also implemented in > QE, permits, at a certain > extent, the calculation of properties related to core electrons, like the > reconstruction of the core > electronic density (and probably more, but I do not know very well all the > PAW features). > HTH > > Giuseppe > > Thanks for your reply. I am going to check that the core electrons change when we apply very high pressure or temperature and as we guess the plane-wave-pseudo potential approach may not give me the right answer. So I would like to see how the core electrons alter in such circumstances. Is there any way to investigate such probable changes ? Many Thanks, David
-- Sincerely Yours David G. JCU -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121213/aa3d9f42/attachment.html
