[Wien] FGL total force

[Yundi Quan]

Thanks for your help. Now I know how to calculate the total force.

Yundi

On Fri, Sep 16, 2011 at 6:20 AM, Laurence Marks <L-marks at northwestern.edu>wrote:

> As a little more information/explanation, calculating the forces is
> slightly slower than not calculating them so by default they are not
> calculated. (Calculating the forces used to be much, much slower, but
> Peter managed to optimize this with a speed improvement of 10-100 some
> time ago.)
>
> On Fri, Sep 16, 2011 at 8:06 AM, Stefaan Cottenier
> <Stefaan.Cottenier at ugent.be> wrote:
> >
> >> Why sometimes, FGL total force is not calculated?
> >
> > Maybe because you did not specify the -fc convergence criterium? And in
> case
> > you did, maybe because convergence was not reached? (see the end of
> > case.dayfile)
> >
> > Stefaan
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> >
>
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Research is to see what everybody else has seen, and to think what
> nobody else has thought
> Albert Szent-Gyorgi
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