[Pw_forum] SCF correction compared to forces is too large, reduce conv_thr

artee sharma mailtoartee at gmail.com
Sat Mar 21 16:53:40 CET 2009

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.
artee sharma
Department of physics
Bhavnagar University

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>:
> **
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