[Pw_forum] convergence

bhabya sahoo bdslipun at gmail.com
Sun Oct 23 08:42:21 CEST 2011


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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111023/cdc0f3b0/attachment.html>


More information about the users mailing list