[Wien] Main contributions to the Vzz

[Wanderson Lobato Ferreira]

I understand. Many thanks for the suggestions!!!
How lapwdm can only be used in a spin-polarized calculation, i think it is
possible to "cheat" and copy the non-spinpolarized files to the
spin-polarized ones or to constrain the moment to zero (run_c_lapw)...



Em sex, 18 de out de 2019 às 07:05, Wanderson Lobato Ferreira <
wlferreira at usp.br> escreveu:

> 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> 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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