[Pw_forum] Problem with convergence parameters forc_conv_thr and etot_conv_thr

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Tue Jun 19 08:42:48 CEST 2012


On Tue, Jun 19, 2012 at 6:27 AM, Gabriel Pagola <gpagola at df.uba.ar> wrote:

>  ‘wc-relax’.
>

Dear Gabriel,
I know it's childish, but i cannot stop giggling, I hope you were doing
'vc-relax'.


>  But, as you can see in the output attached, the QE continues making
> iterations although the conditions of convergence are clearly fulfilled.
>

To be honest, we cannot see that the force condition is fulfilled; the next
time please post the entire input and output.

Anyway, I'll assume you're right, and recall you that when doing
varable-cell relax (vc-relax) there is also a convergence condition on the
stress tensor. Is it converged?

best regards



-- 
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
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