Dear Dr. Wang,

The BAD FIT message is likely directly connected to the fact that the
SCF has not converged.
If strange occupations occur during the SCF, the fit functions in ADF
cannot accurately
represent the weird, artificial density.

Please study the Trouble-shooting section in the ADF User's Guide
concerning SCF convergence:
http://www.scm.com/Doc/Doc2004.01/ADFUsersGuide/page223.html

Once you succeed in getting convergence for the SCF, e.g. by imposing
the proper occupations,
we would expect the BAD FIT message to disappear as well.

Best regards,
Stan van Gisbergen

On Aug 23, 2005, at 1:27 AM, Yong Wang ($B2&1J(B) wrote:

> Dear ADFers,
> my model system is a FeO(porphyrin)(SH)+ethanol system on the ground
> state. when I optimized the reagent complex geometry, I got following
> error messege, could anyone kindly tell me how to overcome this?
> (solution via SCF block key?)
> Any response will be greatly appreciated!
>
> <Dec01-2004> <19:10:46> More iterations needed. NOT CONVERGED
> <Dec01-2004> <19:12:18> 300 ErrMat 0.06706509 MaxEl -0.01453277
> <Dec01-2004> <19:12:54> remark: FIT not very accurate
> <Dec01-2004> <19:12:54> *** WARNING: BAD FIT ***
> <Dec01-2004> <19:12:54> >>>> TOTEN
> <Dec01-2004> <19:18:55> >>>> POPAN
> <Dec01-2004> <19:18:56> >>>> DEBYE
> <Dec01-2004> <19:18:58> >>>> AMETS
> <Dec01-2004> <19:19:50> SCF NOT COMPLETELY CONVERGED
> <Dec01-2004> <19:19:50> STOP GEOMETRY ITERATIONS
> <Dec01-2004> <19:19:50> NORMAL TERMINATION
> <Dec01-2004> <19:20:14> END
>
>
> Yours, truly
> Yong Wang
> 2005-08-23
> -----------------------------------------------------------------------
> --------------------
> Yong Wang
> Ph.D. student of Prof. Keli Han
> Center for Theoretical and Computational Chemistry
> State Key Laboratory of Atomic and Molecular Reaction Dynamics,
> Dalian Institute of Chemical Physics, Chinese Academy of Sciences
> Dalian 116023, P. R. China
>
> Email: wangyong_at_dicp.ac.cn
> Webpage:
> http://www.beam.dicp.ac.cn/groupmem/personal/ywang/ywang.htm
> -----------------------------------------------------------------------
> --------------------
>
>
>
Dr. S.J.A. van Gisbergen
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands
vangisbergen_at_scm.com
http://www.scm.com

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Received on 2005-08-23 10:29:36