[Wien] Space group clarification

[puday at iitk.ac.in]

Dear Prof Blaha,

Now I got it.Thank you very much.


> It is very well described in the UG and was discussed and clarified 100
> times in the mailing list.
>
> R spacegroups require  "hexagonal lattice constants" and "rhombohedral
> atomic positions".
>
> Am 11.01.2012 07:44, schrieb 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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>>>
>>
>>
>>
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>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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