[Wien] Error: 'LOPW plane waves exhausted'

[Laurence Marks]

Please send me the struct (off the listserver) -- I will play around.
Peter is the one who will eventually solve this, but I guess he is on
travel.

A hack -- reduce the symmetry keeping the same cell, or perhaps switch
to the primitive. This can be done but needs some experience with
Wien2k. Alternatively use LAPW for the d's, which is not as efficient
as APW+lo but should avoid the problem. If it is a small problem then
it will be fine (I think) with a larger RKMAX.

On Thu, Jul 28, 2011 at 12:53 PM, pascal boulet
<pascal.boulet at univ-provence.fr> wrote:
>
> I forgot to remove the PGP signature. That's probably the reason why the
> filter was triggered.
>
>
> Regarding the plane waves exhaust, I guess that it is a more difficult
> problem than just a too low RKmax value, because I have increased RKmax
> up to 12 and I still observe Wien2K crashing.
>
> For now, I do not know how to cure the problem.
>
> Pascal
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi