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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

I guess in this case the best is to use abinit spgroup input variable
Fd-3 is group number 203 (see
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table?from=getwp ).
I think that if you do that, you just need to specify the reduce
coordinate of the inequivalent atoms you have sent to the forum.
However I'm not quite sure vbecause I have never tried. Could you tell
us if it work ?

regards

PMA


On Tue, Sep 16, 2008 at 10:27 AM, Chaitanya Krishna <icymist@gmail.com> wrote:
> Hi,
>
> Assuming you do know the space group, how can I get the primitive cell.
>
> I forgot to mention the space group in the previous mail. It is F d -3
> m. Number 227. The 32e, 16d, etc are the Wyckoff positions.
>
> Regards,
> Chaitanya.
>
> On Tue, Sep 16, 2008 at 10:22 AM, Anglade Pierre-Matthieu
> <anglade@gmail.com> wrote:
>> Hi,
>>
>> It seems a little bit difficult to get the unit cell from those
>> informations sinc you miss the space group.
>> Suppose that the first number after the atoms is the number of its
>> image by symmetry. So you can try to find some the symmetries that
>> will result in a single FeI, 2 FeII ...
>> Yet all this is only a wild guess since I can't understand the 32e,
>> 16d, and so on.
>>
>> regards
>>
>> PMA
>>
>> On Mon, Sep 15, 2008 at 6:56 PM, Chaitanya Krishna <icymist@gmail.com> 
>> wrote:
>>> Hello all,
>>>
>>> Given the crystal structure information, like
>>>
>>> 11.11 11.11 11.11 90 90 90
>>> FeI 1 32e 0.29424 0.29424 0.29424
>>> FeII 2 16d 0.5 0.5 0.5
>>> Mo 3 48f 0.32151 0.125 0.125
>>> C 4 16c 0.0 0.0 0.0
>>>
>>> how can one easily get the primitive unit cell of the structure?
>>>
>>> Thanks,
>>> Chaitanya.
>>>
>>
>>
>>
>> --
>> Pierre-Matthieu Anglade
>>
>



-- 
Pierre-Matthieu Anglade