[Wien] MINI :WARNING

[L. D. Marks]

The structure can be trusted to be as accurate as your calculation. Check
that RKMAX is big enough, GMAX, k-points...

On Fri, 30 Jul 2004, Jack London wrote:

> Dear Laurence
>
> thanks for your mail and references
>
> In my case, the :WARNING message only happened in the
> second step in the case.scf_mini (MINI only used three
>  steps to minimize the structure), and the forces are
> convergenced to what I wanted, 2.0.
>
> :FOR002:   2.ATOM          0.926          0.000
>   0.000         -0.926
> :FOR002:   2.ATOM          0.735          0.000
>   0.000         -0.735
> :FOR002:   2.ATOM          1.140          0.000
>   0.000         -1.140
>
> :FOR003:   3.ATOM          2.485          0.000
>   0.000         -2.485
> :FOR003:   3.ATOM          2.700          0.000
>   0.000         -2.700
> :FOR003:   3.ATOM          1.176          0.000
>   0.000          1.176
>
> Do you think the final structure can be trusted???
>
> Thank you very much
>
> 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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