[Pw_forum] Relax calculation not converging

[Ary Junior]

Did you make any convergence tests for ecut? The set of PW that you are
using is enough? And about your k-points sample?

[]

Ary Junior

On Fri, Oct 9, 2009 at 7:38 AM, Mighfar Imam <mighfar at jncasr.ac.in> wrote:

> 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
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> >
>
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