[Wien] shell decomposed hyperfine field!
Stefaan.Cottenier at UGent.be
Wed Oct 2 08:45:01 CEST 2013
> I have a basic question regarding the hyperfine field calculations.
> Although we get the core and valence contribution (orbital and
> spin-dipolar in u+so cases) to the hyperfine fields, how do I get the
> shell decomposed values; i.e. 1s, 2s, 3s etc values.
> Bluger and company have calculated the shell decomposed values (PRB
> 35, 3271 (1987)). Is it possible to get details about these
> contributions from Wien2k also ? If yes then how ? Which standard
> files contains information regarding these values ?
It is possible with wien2k, we did such an analysis several years ago
(http://dx.doi.org/10.1103/PhysRevB.74.014409 , Tab. VII). This
information is not in the standard output files, however. I don't
remember how exactly we did it, probably by inserting some extra write
statements in the loop that leads to :HFFxxx.
I suggest you look into the source code of mixer for the place where
:HFF is written to case.scfm (unit 21), and work backwards from there on
to find the loop where it sums over the different shells.
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