[Wien] LM's up to 9 for AIM

[Dirk Johrendt]

Dear Wien users,

I'm working on the Bader-analysis (AIM) of a relatively large system.

In order to get a 'good' electron density, I icreased the LM values for the
lattice harmonics expansion in lapw2 up to L=9 for all atoms.

After restarting the scf-cycle, the calculation stops at lapw0 in the 
second iteration with:

'LAPW0' - lmmax1 for jatom  3 gt 124

Maybe I have to increase any dimensioning parameter, but I haven't found any
dimensioning of lmmax1 in the code.

Can anybody help me?

By the way...
Our automatically generated new LM pairs (according to the point symmety 
constraints)
are not in the same order as the original ones created by the symmetry program.

Does the order of the LM pairs in case.in2 plays any role?

Thanks for any help!

Dirk


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   Prof. Dr. Dirk Johrendt
   Ludwig-Maximilians-Universität München
   Department Chemie
   Butenandtstr. 5-13 (Haus D)
   81377 München (Germany)
   Tel. +49 (0)89 2180-77430
   Fax +49 (0)89 2180-77431
   E-mail dirk.johrendt at cup.uni-muenchen.de
   http://www.chemie.uni-muenchen.de/ac/johrendt/index.html
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