[Pw_forum] Force criteria for relaxation

Payam Norouzzadeh payam.norouzzadeh at gmail.com
Thu Apr 12 17:03:19 CEST 2012


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120412/afd6f53d/attachment.html>


More information about the users mailing list