[Wien] Transformation from rhombohedral to hexagonal coordinates - swapping of x and y components

Juergen Spitaler juergen.spitaler at unileoben.ac.at
Thu Dec 4 12:11:21 CET 2008


Dear Prof. Blaha!
Recently I have been dealing with the conversion from rhombohedral to
hexagonal coordinates. I was surprised that the x and y  values I
obtained for the hexagonal coordinates were just swapped with
respect to the ones "expected" by sgroup/symmetry
and the ones obtained by rhomb2hex.
When I looked into the source of rhomb2hex I found that
the first and second line of the Bravais matrix for the hexagonal
lattice are swapped with respect to the lattice vectors given in
the usersguide. Now my questions are:
- How can this swapping be explained?
- Are the coordinates I obtain using the "swapped" hexagonal Bravais matrix
  compatible with all other parts of the Wien-code?

Best regards,
Juergen Spitaler

-- 
Dr. Jürgen Spitaler
Material Center Leoben and
Chair of Atomistic Modelling and Design of Materials, Leoben University
Franz-Josef-Straße 18    
8700 Leoben
Tel.: ++43 (0)3842 402 4404
E-Mail: juergen.spitaler at unileoben.ac.at




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