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 > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- 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