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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ============================================== 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 at univ-bejaia.dz>& habdeslam at gmail.com<http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam at yahoo.fr> https://sites.google.com/site/houariabdeslam/homepage =============================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121213/9363ff10/attachment.html
