[Pw_forum] SCF calculation don' converge for surface slab

[Lorenzo Paulatto]

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
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121114/acb93451/attachment.html>