[Pw_forum] all-electron relaxation

[David Grifith]

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
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