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

[Peter Blaha]

Yes, the "EFG" analysis within lapw2 has been changed recently and the old
description from 2000 might not be fully consistent anymore.


> My questions is about EFG unit:
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> 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:
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> 1 a.u. = 9.71736182e+21 (volt / meter^2)
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> 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?
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> Best Regards
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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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