[Wien] Can I include a charged vacancy?

Peter Blaha pblaha at theochem.tuwien.ac.at
Tue May 13 09:40:40 CEST 2008


Yes you can. The electronic structure should be ok, but the total energy does
not contain any of the necessary corrections and cannot be taken just as printed.

zhao schrieb:
> Dear Prof. P. Blaha,
> 
>     I'm working on the defects of some crystals. Now I want to calculate
> the electronic structure of crystals including charged vacancy. I wonder
> that if WIEN can do it. 
>     thank you very much.
> 
> 
> Best wishes
> 
> 
>   Yong-Hong Zhao
> 
> 
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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