[Wien] Re: min force

[L. D. Marks]

On Thu, 26 Aug 2004, WANG YX wrote:

> In order to get well converged and high-quality calculation, how should
> I do? Increase k-points? or increase R-MT*K-max?or some other option.

The answer is "yes"; not very helpful I'm afraid. To minimize a structure
well you need to ensure that you have the charge within the atomic
spheres, the energy and (in the new mixer) the plane waves all well
converged. What you could do is use 'grep -e :ENE -e :DIS -e PLANE
case.scf' to check. You'll probably need to adjust the mixing to get a
well converged result, plus (perhaps) k-points, RKMAX etc. Maybe others
can give some specific suggestions; in my experience you have to do
"computer experiments" to determine the correct set of parameters for your
particular case.

Remember, the brain is more powerful than the computer -- you'll need to
use it.

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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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