[Wien] shell decomposed hyperfine field!

[susanta mohanta]

thanks a lot for your prompt reply.

sincere regards
Susanta


On Wed, Oct 2, 2013 at 12:15 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
>  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<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.
>
> Stefaan
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