[Pw_forum] Force criteria for relaxation

[Guido Fratesi]

Dear Payam,

"the job ended"... have you reached the maximum number of steps, or some 
other event occurred? did the program printed "bfgs converged" or the like?

Then, how many atoms are in your system? The threshold forc_conv_thr is 
on the components, not on the total force which will in general be larger.

HTH,
Guido

Il 04/12/2012 05:03 PM, Payam Norouzzadeh ha scritto:
> Dear QE users
>
> I have a quick question:
> I set
> etot_conv_thr = 1.0E-9
> forc_conv_thr = 1.0D-4 ,
> in vc-relax procedure but the job ended when
>   Total force =     0.016813     Total SCF correction =     0.000067
>
> How is it possible? Do I have to add some other flags to reach smaller
> forces?
>
> Best regards,
> Payam Norouzzadeh
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy