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 < [email protected]> 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 < > [email protected]> 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 < >> [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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