[Wien] Symmetry of the supercell is not taken during initialization

[shamik chakrabarti]

Dear Santu Baidya,

    If you really need not to add any impurity or vacuum, then why are you
at all going for supercell calculation...
Now if you say, doing a calculation on bcc Fe...it has one in equivalent
atom...when you make a 2x1x1 supercell...the cell then contains two Fe
atom...but if you name them as Fe1 and Fe2 then wien2k finds that at some
position there are contribution from both Fe1 and Fe2..which is not possible
as Fe1 and Fe2 are two in equivalent atoms...then wien2k reduces the
symmetry of the cell by increasing the number of in equivalent atoms...and
hence the supercell no longer preserves the bcc symmetry.....

Dear wien2k users,..please correct me if I am wrong.....

with regards,

On Fri, Aug 19, 2011 at 8:20 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
>                       Thanks for your quick reply and yes it is true
>> that what you have suggested that worked. But it is still not taking the
>> generated supercell symmetry. It is showing the warning that the
>> multiplicity is not equal. It is generating some other symmetry with
>> bravais lattice and no. of ineqivalent atoms changed. Could you please
>> tell me how can I solve the problem of not initializing the supercell
>> generated case.struct for a spin-polarized calculation. Thanks.
>>
>
> Hard to say for sure without seeing the file, but if you keep labeling more
> and more atoms from the raw supercell (Co1, Co2, Co3,...) eventually the
> symmetry will not be reduced any further.
>
> Stefaan
>
> ______________________________**_________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110820/50bbd09e/attachment.htm>