[Wien] The orientation of EFG tensor ?

[Peter Blaha]

Look into the scf file. There is the full tensor, the diagonalized one as 
well as the eigenvectors, which give you the direction.

> After I got the values of EFG tensors, how can I get the orientation of V11,
> V22, and V33? In other words, what's the orientation of these tensors with the
> crystal structure? Thanks a lot.
> 
> Jianfeng Zhu
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> 


                                      P.Blaha
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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/
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