[Wien] Persisting LOPW and LAPW1 errors

[Martin Kroeker]

Check your z coordinate. At the very least, you will need more decimal
places to accurately describe the special position if it is an irrational 
fraction (1./6.), but I suspect you also mixed up the crystallographic data 
between two published structures in different spacegroups. If you want P31 2 1, 
your z coordinate should be 1/3 while the 1/6 would seem appropriate for
the alternate description in spacegroup P32 2 1

-- 
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