<div dir="ltr"><div>Dear Wien2k users,</div>
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<div>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.</div>
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<div>Best,</div>
<div>Zhiping Yin</div>
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<div>PHD Candidate</div>
<div>Department of Physics,</div>
<div>UC Davis,</div>
<div>U S A</div></div>