[Wien] BFGS Warning

[L. D. Marks]

If you end up with small forces converged well, everything was (by
definition) fine! It would be better if case.outputM was left intact at
the end of a run; I'll put that on my "to do" list.

On Wed, 22 Sep 2004, Jack London wrote:

>
> > >  :Warning: BFGS Theta reduced to
> > 0.939262143119133
>
> > Similar the the warning about the curvature
> > condition, you should only
> > be concerned if this is happening repeatedly.
>
> The warning message of BFGS is different from WARNING
> message of "CURVATURE CONDITION FAILED". The last one
> can be found in both case.outputM and case.scf_mini
> files. That's means we can find the error message
> after the MINI  stoped. And know how many times the
> warning message shows in case.scf_mini. But the first
> one is only in case.outputM file NOT in case.scf_mini
> file. It is generated during MINI running. When MINI
> stoped, we can't find any hint of BFGS Warning message
> in any file. We don't know if it is happening
> repeatedly.
>
> Best regards
>
> Zhang
>
>
>
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-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
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