Thank you Oleg !
All the best,
Luis
2017-09-12 9:47 GMT-03:00 Rubel, Oleg <rub...@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 <lcoda...@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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