[Wien] aim in CXY

[L. D. Marks]

Thanks. This probably cured somethings, but unfortunately does not cure my 
problem. Were you getting " Reduction failed " in case.outputaim or were 
your results just wrong (because the centering was not present)?

On Sun, 20 Nov 2005, Martin Kroeker wrote:

>> Has anyone had problems with aim for a CXZ cell
>
> The rotdef.f in SRC_aim still lacks support for centered lattices. Basically
> you need to grab the code section starting with the comment "check positions
> for centered lattices" from the rotdef.f of lapw1 and insert it before the
> "no symmetry operation" error case, adjusting the "goto" labels
> appropriately, and add "lattic" as another parameter to the rotdef function
> in both rotdef.f itself and the CALL ROTDEF init.f.
>
> We stumbled upon this back in april (though for cubic F at that time).
> Could we please get this fix into the next release ?
>
> Martin
> -- 
> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> c/o Prof.Dr. Caroline Roehr
> Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
>
>

Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
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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 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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