[Wien] EFG unit (a.u. or volt/meter^2)

[arash fathi]

Dear wien2k users

 

My questions is about EFG unit:

According to “analysis of an electric field gradient: the EFG switch in lapw2 ,october12,2000”, some outputs of EFG switch, for example the different orbital contributions like (s-d, p-p, d-d) in case.output2 file comes in atomic units which should be converted to metric units such as (volt) per (meter^2) by the factor:

1 a.u. = 9.71736182e+21 (volt / meter^2)

When I use this conversion my results do not seem logical at all .However I guess, maybe, in the last version of wien2k (which I use) all the units in EFG switch outputs such as case.output2 and case.scf comes in (volt / meter^2) NOT a.u.? Am I right?  What is your idea about this problem?

 

Best Regards

 

 




		
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