[Pw_forum] Relax calculation not converging

[Mighfar Imam]

Convergence might be slow or oscillatory, try changing mixing beta.

mighfar imam
JNCASR, B'lore.
India.


Dimpy Sharma
>
> Hi Quantum espresso users,
>
> I have been trying to perform a relax calculation in my system with 99
> atoms (semiconductor system) and I am running my calculation in 48
> processors. The calculation has finished 3 scf steps and finished 100
> iterations, but after this it stops and it is showing me the following
> message .
> ' convergence NOT achieved after 100 iterations: stopping'
>
> I have restart my calculation, still I got the same error message after
> 100 iteration steps.
>
> Can any body give me any suggestion?
>
> Thanks
>
> Dimpy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>