[Wien] aim in CXY

[Martin Kroeker]

>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

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