Dear Stefano. thanks for reply. my conv_thr in input file is 1.0e-5? i have a large system, takes too much time to convarage, so kept it low. Shall i decrease it by further one order? latest output is showing: Total force = 0.023049 Total SCF correction = 0.002483 so i think my system has not converged yet, force is high. regards artee sharma Department of physics Bhavnagar University India
On Sat, Mar 21, 2009 at 11:46 AM, Stefano de Gironcoli <degironc at sissa.it>wrote: > I think it might be better to stop it. According to the message the forces > you are calculating may be not accurate and any further relaxation based on > them is not likely to improve your geometry. > > However, are you sure your system is not yet relaxed enough ? > What is your conv_thr and your force threshold ? > > stefano de Gironcoli - SISSA & DEMOCRITOS > > PS: don't forget to provide your affiliation > > > > > > Quoting artee sharma <mailtoartee at gmail.com>: > ** > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090321/3efd7b10/attachment.htm
