[Wien] Quick question about convergence criteria

[Luis Ogando]

   Thank you Oleg !
   All the best,
                    Luis


2017-09-12 9:47 GMT-03:00 Rubel, Oleg <rubelo at mcmaster.ca>:

> Usually forces are most difficult to converge. I bet that by the time
> forces are converged within 1 mRy/Bohr your energy and charge are converged
> much better than your initial request.
>
> Oleg
>
> > On Sep 12, 2017, at 08:03, Luis Ogando <lcodacal at gmail.com> wrote:
> >
> > Dear Wien2k community,
> >
> >    My system is a molecule (periodic along x and vacuum along y an z).
> >    The structural optimization took a long time due to the small atoms
> soft modes (N, C and H). In order to avoid that the optimization lasts for
> ever, I used the following convergence criteria:
> >
> > -ec 0.001 -cc 0.001 -fc 1.0
> >
> >    I would like to know if you consider that this convergence is
> acceptable.
> >    Thank you for your attention.
> >    All the best,
> >                 Luis
> >
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