[Wien] supercell (ZnO)

[Stefaan Cottenier]

> I intend to calculate band structure of ZnO_1-x (Mn)_x O (x=3.125% , 
> (2*2*2)supercell).
>
> I did this band structure with the space group proposed by the Wien2k 
> software,156, which is different from space group of ZnO(186). But it 
> did not have a suitable result.
>
> Could you please let me know if you believe the problem arises from 
> choosing a wrong space group?
>

The space group of a supercell is obviously always different from the 
space group of the pure material, as you have broken part of the 
symmetry by introducing the Mn impurity. No problem with that.

Stefaan


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