[Pw_forum] convergence

[bhabya sahoo]

shall i reduce to force con-thershold to 10^-2

On Sat, Oct 22, 2011 at 2:36 AM, Emine Kucukbenli <kucukben at sissa.it> wrote:

> Hello Bhabya Darsan,
>
> > but at the end the warning comes to reduce conv-threshold
> > shall there may be some modification to the file
>
> Yes this is exactly the modification you need:
> Reduce the convergence threshold conv_thr.
> The force threshold you are using is the default 1d-3
> You should not expect precise forces when the energy is calculated
> almost within
> the same precision.
>
> Also, this issue was previously discussed in the mailing list:
> http://www.democritos.it/pipermail/pw_forum/2009-March/012104.html
>
> cheers
> emine kucukbenli, phd student, sissa, italy
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