[Wien] Main contributions to the Vzz

[Wanderson Lobato Ferreira]

Prof. Blaha thanks for answering. I did not contextualize this here but I
had already calculated the "outputs" for EFG analysis (x lapw2 [-qtl,
-efg]).

Em sex, 18 de out de 2019 às 07:49, Wanderson Lobato Ferreira <
wlferreira at usp.br> escreveu:

> 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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