[Wien] shell decomposed hyperfine field!

[Peter Blaha]

It can be done only in a bit tedious way.

After an scf calculation, modify case.inc  and put only the desired core 
state (e.g 1s) for your atom of interest.
x lcore -up / -dn
x mixer
and check the core contribution in scfm.

Then redo it with 1s + 2s, ....

Remember, at the end if this procedure, your case.clmsum file will be 
very wrong, so restore the saved calculation before continuing.

Am 02.10.2013 08:27, schrieb susanta mohanta:
> Dear Prof. Stefaan Cottenier and wien2k user,
>
> 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 ?
>
> Any suggestion in this regard will be highly useful.
> Thanking you in advance.
>
> Susanta
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671