[Wien] CIF file gives wrong nearest neighbor distances
xiay at princeton.edu
Tue Oct 16 21:40:16 CEST 2007
Thank you for your help. NN now gives the correct distances.
On 10/16/07, Michael Fischer <dommiguel at gmx.de> wrote:
> for rhombohedral structures in WIEN2k, you always need to specify your
> lattice parameters in hexagonal setting (which you have done
> correctly), but your atomic positions in rhombohedral setting. The
> coordinates imported from the CIF-file are also in hexagonal setting,
> so you have to apply a transformation.
> I suppose you could do this with the tool hex2rhomb integrated in
> WIEN2k (the UG says so), and there are other crystallography tools that
> can do this transformation for you.
> However, it is particularly simple in your case, the atoms lying on a
> special position:
> (0 0 x) in hexagonal setting transforms into (x x x) in rhombohedral
> setting, thus: (0 0 0.234) transforms into (0.234 0.234 0.234)
> This should be sufficient.
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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