[xcrysden] brillouin zone of CuFeO2 R-3m # 166

[Hemant Dixit]

Dear Xcrysden users,

I am trying to perform band structure calculation of CuFeO2 (space group:
R-3m # 166) with WIEN2K.
I have generated the CuFeO2-r3m.struct file from the experimental data
using  CuFeO2-r3m.cif file (both attached herewith).
Now I try to use Xcrysden to generate the k-path for band structure,
however I see that the reciprocal space lattice is much different from
conventional reciprocal lattice for rhombohedral structure. Also the high
symmetry points are not labelled with Xcrysden.

Can anyone explain the high symmetry points for this structure? I guess it
is due to the HCP basis used by WIEN code but do not understand clearly.
Your help is greatly appreciated.

thanks and regards,

-- 
Hemant Dixit.

PhD Student,
U 313, Department of Physics
University of Antwerp.
Groenenborgerlaan 171, Antwerp.Belgium-2020
Telephone: +32 3 265 34 31
Mobile: 0032 486368660
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