[Wien] Space group clarification

[Gavin Abo]

Someone can correct me if I'm wrong, but I think w2web only takes R-3m 
in rhombohedral.  So if you have a R-3m in hexagonal, you have to 
convert your hexagonal structure to rhombohedral.  Then, input the 
rhombohedral values into w2web for the R lattice.

Two methods you could use to convert:

1) use "hex2rhomb" script (in command line, not in w2web!) that comes 
with Wien2k
     - See userguide page 40: 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

or

2) use Bilbao Crystallographic Server
     - http://www.cryst.ehu.es/cryst/setstru.html
     - Instructions for converting: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-December/015823.html

On 1/9/2012 12:55 PM, puday at iitk.ac.in wrote:
> Dear wien2k user
>
> I am using WIEN2k101. I'm interested in structural properties of a compound
> which has the hexagonal structure with space group 166 (R-3m).
> I make the case.struct using w2web web server. When I choose the space
> group as 166(R-3m), it automatically takes the rhombohedral axes. But it
> needed the hexagonal axes for the same space group.
>
> How can I choose the hexagonal exes for this?
>
>
> Regards,
> Uday Bhanu Paramanik
> Dept.of Physics
> IIT Kanpur
> India
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