yes bhaba atomic reserch center ok i have to check the parameter On Sun, Oct 23, 2011 at 12:12 PM, bhabya sahoo <bdslipun at gmail.com> wrote:
> 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/20111023/3a89d0ee/attachment.htm
