[Pw_forum] Relax calculation not converging

[Huolin Xin]

For such big unit cells, even Gamma point should work, right?

On Fri, Oct 9, 2009 at 7:02 AM, Ary Junior <aryjunior at gmail.com> wrote:

> 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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