[Wien] Error in LAPW2

[Martin Kroeker]

I do not feel qualified to categorically state that it cannot be done
like that, but your struct file does look decidedly strange to me. How did you
arrive at the individual metal layers - at least the aluminum sublattice looks 
a bit unusual, with some of the Al-Al distances about half the value in
elemental Al. Did you just scale everything to the lattice constant of 
alpha iron to make it "fit" by any chance ?
-- 
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