Re: [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 :

> 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  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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Re: [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  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
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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