[Wien] Port option of mini

[L. D. Marks]

It's hard to be certain without looking at the case.outputM file. How
large is the force tolerance in the 1st line of case.inM, and are you
using "1" for all the multipliers?

The routine can also terminate if it is unable to find a better point due
to too large RMT's or inappropriate calculation parameters. Remember, it
is optimizing the energy (not the force) and if, for instance, you have
only 1 k-point and a large R0 the forces may not track correctly with the
energy, or the energy might not be converging well (oscillations).

On Wed, 11 Aug 2004, Michael Gurnett wrote:

> I am still experiencing problems in which mini using the port option
> finishes stating that the forces are small even though forces (FGL) are
> around 5 and 6. I would like to know if this is a problem with port or if
> I'm doing something wrong.
>
> Michael
>
>
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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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