[Wien] EFG printout in Wien2k

[Zhiping Yin]

Dear Wien2k users,

I tried to calculate the EFGs in a Ba compound which has body centered
orthorombic space group but I am confused about the printout of the EFGs.
Can you tell me the relation between the printout V_{11}, V_{22} and V_{33}
and the EFGs of V_{aa}, V_{bb}, and V_{cc}, where a, b, c are the 3
directions of the conventional lattice. I thought V_{11}=V_{aa},
V_{22}=V_{bb} and V_{33}=V_{cc}, (assuming all off-diagonal components are
zero), but it is not true in some cases. As a example, one Ba site with mm2
site symmetry has  V_{11}=6, V_{22}=6 and V_{33}=-12,  but the other Ba site
with 2/m.. site symmetry has V_{11}=6, V_{22}=-12 and V_{33}=6, however they
should have the same EFGs, so it seems to me that the printout of the EFGs
depends on the site symmetry of the specific site. But I don't know how the
site symmetry determines the printout of EFG in wien2k. Does anyone has
experience with this. Any suggestion is highly appreciated. Thanks very
much.

Best,
Zhiping Yin

PHD Candidate
Department of Physics,
UC Davis,
U S A
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