[Pw_forum] SCF calculation don' converge for surface slab

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Wed Nov 14 08:28:10 CET 2012


On 14 November 2012 08:10, patriot pershing <science35 at gmail.com> wrote:

> Dear all
> i have modified the mixing mode and smearging parameters and the total
> energy converge but it take many iteration (14-20 iteration by relax step)
>
> It is normal if you have many atoms.

bests

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
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