[Wien] Quick question about convergence criteria

[Rubel, Oleg]

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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