[Wien] forces in mini

[L. D. Marks]

The forces in case.outputM case in units of Ryd/a.u., multiplied by
delta_x, delta_y, delta_z (which I suggest should be 1.0, although Peter
prefers something like 0.5). The case.scf file has the Hellman-Feynman
forces in mRyd/a.u. up until the last step (assuming that you have used
-fc) when the Pulay correction is added, generally giving much smaller
forces.

On Mon, 30 Aug 2004, KARLA wrote:

> Dear users,
>
> I'm minimizing surfaces but do have some problems with min.
> First, I am a little bit confused by the forces. At the end of
> case.outputM there is a listing of
> ia (the number of atom), ik (the coordinate x,y,z), F (the force ?),
> x-old (old coordinate) x-new (new coordinate).
> These forces are not the same and much smaller than those in case.scf.
> Since my minimization stops with very small forces in case.outputM but
> forces around 10 or 100 mRyd/a.u. I am not sure where to look at.
> Thanks a lot in advanced for each advice.
>
> Karla
>
>
> --
>
> ******************************************************************
>
> Dr. Karla D'Aloisio
>
> Universitaet Konstanz
> Fakulaet fuer Chemie        Tel.:  +49 (0)7531 88-2019
> LS Weyrich                  email: karla at chemie.uni-konstanz.de
> D-78457 Konstanz
> Germany
>
> ******************************************************************
>
>
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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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