[Wien] hexagonal structure problem in StructGen

[Peter Blaha]

It is documented (and discussed several times) that for rhombohedral 
groups (R...), which have both, a rhombohedral and a hexagonal setting, 
you have to specify the hexagonal lattice parameters, but the 
rhombohedral coordinates. There is even a tool hex2rhomb which helps 
you. See UG.

ARIN CHURCH schrieb:
> Dear wien users,
> I have a structure which is hexagonal with spacegroup R-3C(167). 
> However, when I input structure in StructGen,
> I found it generate struct according to R-3C rhombohedral axes, for 
> example, the wyckoff position of (x, 0, 1/4) 
> should be 18e and (x, y, z) be 36f in hexagonal axes, but it just 
> generates 12f positions.  then I can't get the proper struct.
> How to deal with this? Is it a bug of wien2k? Thanks in advance.(my 
> wien2k version is wien2k_06.3)
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> Arin
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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