[Wien] Help: about EFG and difference density

[Stefaan Cottenier]

> 1. why the data I obtained is not consistent with the defination:   
> |Vzz|>|Vyy|>|Vxx|?

In the cartesian 3x3 matrix for the EFG, wien2k does not relabel the  
axes according to this convention. You have to do it yourself  
(trivial) if you really need to know the principal axis system.  
However, the :VZZ or :EFG values do take this convention into account.

Stefaan

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