[Wien] shell decomposed hyperfine field!

[susanta mohanta]

thanks a lot for your suggestion.


On Wed, Oct 2, 2013 at 5:52 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:

> 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
>>
>>
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>>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
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>
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