[Wien] showing rhombohedral in hexagonal symmetry

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Thu Feb 6 07:37:14 CET 2014


> 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



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