[Wien] Mini NEWT and/or PORT - what precision can one expect?

[L. D. Marks]

On Wed, 29 Sep 2004, Torsten Andersen wrote:

> I thought this would be straight-forward by changing to "NEWT 0.1" or
> "PORT 0.1" in case.inM. However, in NEWT I end up with the
> "stp.le.tolx", although there is plenty of space between the MT's, and
> in PORT I run into the "curvature condition failed".
>
	PORT should NOT have stopped under these conditions, this is a
warning not an error. It does suggest that your calculation is not
properly converged. To get positions to such a high level of accuracy you
will need to have :DIS converged to about 0.00005. The -fc option
sometimes terminates a little early. You may want to try using a Job.sh
file something like:
	run_lapw -I -i 80 -p -cc 0.00005
	run_lapw -I -fc 0.5 -p -i 80

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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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