[Pw_forum] SCF loop fails to converge when tefield is switched on

[soroush pakseresht]

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 - Université 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/
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-- 
Soroush Pakseresht
Advanced Science Institute (RIKEN)
Saitama-Japan
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