[Wien] Main contributions to the Vzz

[Peter Blaha]

I would do it with the EFG analysis. (set EFG switch in lapw2).

You need this anyway, because only with this you can get out the p and d 
contributions to the EFG.
 From the partial charges (:QTL line in scf2) you get the occupations of 
the corresponding orbitals and can calculate the "asymmetry count". The 
ration between this and the EFG-contribution is your 1/r^3 expectation 
value.

On 10/18/19 12:16 PM, Stefaan Cottenier wrote:
> You might have a look at the LAPWDM section in the usersguide: RINDEX=2 
> and LSINDEX=1 gives the 1/r3 average. By restricting the energy window 
> in case.in2 to ranges where one specific orbital is dominant, you might 
> get something that comes close to the quantities you want.
> 
> A more systematic way to interpret the contributions to the EFG is 
> illustrated in http://www.wien2k.at/reg_user/faq/efg2.pdf
> 
> Stefaan
> 
> *From:*Wien <wien-bounces at zeus.theochem.tuwien.ac.at> *On Behalf Of 
> *Wanderson Lobato Ferreira
> *Sent:* Friday, October 18, 2019 12:06 PM
> *To:* wien at zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] Main contributions to the Vzz
> 
> hello steffan! I appreciate your contact.
> I would like to get the expected value of <1 / r³> corresponding to the 
> valence states that contributes significantly to Vzz, in this case V_ 
> {zz} ^ {p} and V_ {zz} ^ {d}
> 
> Em sex, 18 de out de 2019 às 05:19, Wanderson Lobato Ferreira 
> <wlferreira at usp.br <mailto:wlferreira at usp.br>> escreveu:
> 
>     Hello everyone. I am investigating electric hyperfine interactions
>     and performing non-spinpolarized calculations.
>     In the PAS of the efg, what would be the calculation protocol for
>     estimating the expected value of <1 / r ^ 3> to determine the
>     valence part of the main component Vzz ?
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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