[Wien] Error in LAPW2

Martin Kroeker martin at ruby.chemie.uni-freiburg.de
Tue Jan 28 11:43:23 CET 2014


Try viewing that struct file in XCrysDen, Venus or whatever... 
What you have here is one long thin pillar with alternating
thin layers of Fe,Co,Al and a huge gap between z=0.4 and z=.85 
If this is what you want, it does not surprise me that Wien is 
having some trouble with it.
-- 
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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