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

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Thu Dec 16 21:21:21 CET 2010

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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