[Wien] Can I include a charged vacancy?

[Peter Blaha]

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
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------