[Wien] hexagonal structure problem in StructGen

[ARIN CHURCH]

I have read the former maillist and I can get the struct in rhombohedral
lattice.
But I want to get the struct in hexagonal setting which is 3 times as large
as the R settings, because it is difficiult to make supercell for R lattice.

I have converted it to H lattice and got the positions, but I don't know how
to generate the structure in wien2k.

I tried to input all the positions and chose P (or H,R) but it found the
wrong spacegroup.
Can you give me some suggestions? Thanks!


2007/1/18, Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>
> 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)
> >
> >
> >
> >
> >
> >
> > Arin
> >
> >
> > ------------------------------------------------------------------------
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>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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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