[Wien] supercell (ZnO)

[shideh Amiryeganeh]

Dear Prof Blaha & Wien users,

I've got a question a bout ZnO:Mn supercell.

I intend to calculate band structure of ZnO1-x (Mn)xO (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?

Furthermore do you think whether I need to do anti ferromagnetic calculation
as well?

Your faithfully

Shabnam Haghdoust
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