[Wien] EFG printout in Wien2k

[Peter Blaha]

Please check your "local rotation matrix" (in case.struct!)

Zhiping Yin schrieb:
> 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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> 
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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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