but i could not determine the positions in hexagonal axes
You don't need to. wien2k uses the somewhat illogical convention that the lattice parameters should be the hexagonal ones, while the atomic positions must be the rhombohedral ones.
For converting the lattice parameters, you can use the hex2rhomb and rhomb2hex scripts.
Stefaan _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
