Re: error message

From: Andreas Svrcek-Seiler <svrci_at_tbi.univie.ac.at>
Date: Wed 16 Oct 2002 19:58:18 +0200 (CEST)

Hi,
> Could somebody explain the following message:

...I belive I can
>
>
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 74400 -2.7789E+01 1.3802E-04 1.0058E-03 P 383

... You seem to have minimized your structure as much as possible (with
the chosen minimization routine).
(rms_grad ~ 1.e-4, gmax ~ 1.e-3). The minimizer simply fails to minimize
your molecule any further, so there's nothing to worry about and you're
VERY close to a local minimum.

regards
Andreas 



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Received on Wed Oct 16 2002 - 10:58:18 PDT
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