[Wien] CIF file gives wrong nearest neighbor distances

[Michael Fischer]

Hello,

for rhombohedral structures in WIEN2k, you always need to specify your 
lattice parameters in hexagonal setting (which you have done 
correctly), but your atomic positions in rhombohedral setting. The 
coordinates imported from the CIF-file are also in hexagonal setting, 
so you have to apply a transformation.
I suppose you could do this with the tool hex2rhomb integrated in 
WIEN2k (the UG says so), and there are other crystallography tools that 
can do this transformation for you.
However, it is particularly simple in your case, the atoms lying on a 
special position:

(0 0 x) in hexagonal setting transforms into (x x x) in rhombohedral 
setting, thus: (0 0 0.234) transforms into (0.234 0.234 0.234)

This should be sufficient.

Greetings
Michael