[Wien] Space group clarification

[puday at iitk.ac.in]

Dear
Than you very much for your reply. But I am still in problem.

I tried to convert R3-m:hexagonal (166)to R3-m: rhombohedral(166) using
Bilbao Crystallographic Server.
Here I put the initial lattice parameters for space group 166 R3-m:h and
do Non-standard setting
166 R3-m:h
[a] [b] [c] [alpha] [beta] [gamma]
4.4313 4.4313 23.71 90 90 120
[type] [number] [WP] [x] [y] [z]
A 1 - 0 0 0
B 1 - 0 0 0.5
C 1 - 0 0 0.2351
After transforming I get an odd looking structure for the R3-m:r which is
not correct

166 R-3m:r
8.3071 8.3071 8.3071 30.94 30.94 30.94
3
A	1	-	0.000000	0.000000	0.000000
B	1	-	0.500000	0.500000	0.500000
C	1	-	0.235100	0.235100	0.235100


Please help me out.

Regards,
Uday Bhanu Paramanik
Dept.of Physics
IIT Kanpur
India


> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
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