[Wien] mini problem in Al2O3 slab

[swati chaudhury]

Hi Laurence and all users,
                   Thanks.I will have a try. If I have other problems,I will turn to you for your help.
  Regards.
  swati
Laurence Marks <L-marks at northwestern.edu> wrote:
  This is a warning, not an error. The code is flagging a possible issue
when the curvature condition is not being satisfied, please see the
FAQ on minimization and/or google search "BFGS curvature condition".
The minimization code handles this by itself using a smart approach
(which I did not write, the original authors at AT&T did it), but if
you have this warning when you are very close to the solution it could
be that you have inconsistent energies and forces due to not correctly
setting up the problem (inappropriate RMTs, too small an RKMAX etc).

On Wed, Mar 12, 2008 at 7:47 AM, swati chaudhury wrote:
> Dear Wien users,
> I have noticed a strange problem in mini of Al2O3
> supercell with vacuum slab i.e., a warning message 'S.Y. was
> –1.464076592987644E-005' after completion of 17 new structures and their
> calculations. I can't understand what is S.Y basically. Please point out
> what problem is it and how can I remove this problem?
>
> Thanks in advance.
> Regards.
> Swati.
>
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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
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED
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