[Pw_forum] (no subject)

Lorenzo Paulatto paulatto at sissa.it
Thu Apr 9 13:51:16 CEST 2009

On Thu, 09 Apr 2009 13:47:31 +0200, Dimpy Sharma <dimpy.sharma at tyndall.ie> wrote:

> Hi
> Can anybody please tell me the difference meaning of ecut_conv_thr and  
> forc_conv_thr

The first doe not exist, the latter is the threshold for convergence of total force in a relax calculation. If instead of ecut_conv_thr you meant to write etot_conv_thr, than it would have been the threshold for convergence of total energy in a relax calculation (as a function of ions positions). It has not to be confused with conv_thr which is the convergence of scf energy in a single step of a relax calculation.

Please, have a look at the documentation in the Doc/ directory.


Lorenzo Paulatto
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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