[Wien] Re : Supercell problem of Al2O3

[B. Yanchitsky]

swati chaudhury wrote:
> Hi Michael and all Wien users,
> I want to hit Al2O3 supercell problem once again.
> Actually the problem is not yet resolved.I have done one more operation 
> in a different way.
> Putting 12 positions against single Al atom and 18 positions against 
> single O atom, I just manually edit case.outputsgroup by adding all 36 
> symmetry operations for 167 (R-3c) hexagonal axes. But the same ROTDEF 
> error occured as I told you before.
> Is there any other way of adding the required (36) symmetry to the 
> structure?
> Please help me.
> Regards,
> Swati
> 

You have to bring into correspondence supercell with its symmetry, but probably
adding extra symmetry operations would not cure the problem.
What does sgroup think about your supercell? Does it complain and produce a new,
different, supercell?


Regards,

Bogdan Yanchitsky

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