[Wien] EFG calculation

[xiao.jianping at bccms.uni-bremen.de]

Dear Friends,

I have a model of two Fe substitution for two Zn in the ZnO wurtzite
phase. The symmetry and charge of these two atoms are quite similar.
However, the calculated EFG values of the two Fe atoms in the same
structure are huge different, one is 2.39, but the other is -9.10. Do you
have any advices and explanation for these. Thanks very much!


All the best
Jianping