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 <[email protected]> *On Behalf Of
*Wanderson Lobato Ferreira
*Sent:* Friday, October 18, 2019 12:06 PM
*To:* [email protected]
*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
<[email protected] <mailto:[email protected]>> 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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