[Pw_forum] all-electron relaxation

[Abdeslam HOUARI]

Hi David;
I think that the variable-cell relaxation has nothing to do with
all-electron or pseudo-potential approaches. Variable-cell means that you
relax not only the atomic positions but also the shape and the size of the
unit cell.
In your situation you may probably try an all-electron method or as said by
Giuseppe try a PAW calculations and extract core electrons wave-functions

Best




2012/12/13 David Grifith <david.grifith at gmail.com>

> 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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==============================================
Abdesalem HOUARI
-------------------------------------------------------------------------------------------
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.houari at univ-bejaia.dz<http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari@univ-bejaia.dz>&
habdeslam at gmail.com<http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam@yahoo.fr>
https://sites.google.com/site/houariabdeslam/homepage
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