Dear Lorenzo, You are right. My inversion region looks too thick. I will redo the calculations using larger (smaller) emaxpos (eopreg). Hope this will solve the problem.
Thanks, Soroush On Fri, Dec 17, 2010 at 5:21 AM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > In data 16 dicembre 2010 alle ore 19:33:41, soroush pakseresht > <spakinform at gmail.com> ha scritto: > > slightly above > > just below > > Dear Soroush, > "safely far" is a wiser distance quantifier than "slightly" and "just" > when using sawtooth potential. Ideally there should be absolutely *zero* > charge density in the inversion region (from emaxpos to eopreg). This is > easier to achieve if you use a small inversion region (eopreg ~ 0.05) and > a lot of vacuum in the slab geometry. Keep in mind that the charge density > of an atom can still be important far behyond its conventional covalent or > ionic radius (I would say >5 bohr). > > best regards > > > > -- > Lorenzo Paulatto > post-doc @ IMPMC/UPMC - Universit? Paris 6 > phone: +33 (0)1 44 27 74 89 > www: http://www-int.impmc.upmc.fr/~paulatto/ > > previously (take note of the change!): > phd student @ SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > www: http://people.sissa.it/~paulatto/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Soroush Pakseresht Advanced Science Institute (RIKEN) Saitama-Japan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101217/5b981299/attachment.htm
