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://www.democritos.it/pipermail/pw_forum/attachments/20111023/cdc0f3b0/attachment.htm
