[Pw_forum] SCF calculation don' converge for surface slab

[Lorenzo Paulatto]

On 12 November 2012 09:35, patriot pershing <science35 at gmail.com> wrote:

> i talk on energy convergence of the system
>


Surface slabs can be a bit tricky to converge, adding more vacuum normally
makes it harder.

Your smearing is very small, it may cause states to jump in and out of the
Fermi (smeared) surface, making convergence unstable. You coudl also try to
set mixing_mode="local-TF" in &electrons, it helps sometimes.

bests



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