[Wien] Spacegroup issue

[Michael Frotscher]

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Hello, WIEN-ML

I'm running into some trouble with WIEN2k when generating a struct-file for 
alpha-rhombohedral boron (Yes, I know there is a example struct-file for this 
but this is somehow completely wrong).

I'm referring to Spacegroup 166 (R-3m), where I have two cell choices: the 
rhombohedral setup or the hexagonal setup. The rhombohedral would seem 
logical as we only have 12 Atoms in the elementary cell. However, when trying 
to generate a struct-file with a=b=c and alpha=beta=gamma!=90° StructGen 
tells me: "cell parameters are not consistent with space group".

The other possibility would be a hexagonal cell with the drawback of a tripled 
cell volume. Structgen accepts the lattice parameters. But the former two 
six-fold atomic positions (totaling to 12 Atoms) now need to be 18-fold 
according to symmetry. Structgen just generates 12-fold atomic positions.

When trying to import cif-files (both rhombohedral and hexagonal ones) I 
always end up with a mixture of hexagonal lattice parameters and rhombohedral 
atom positions.

Sincerely,
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany 
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