[Wien] hybridization

[Oleg Rubel]

I would suggest to take a look at Wannier functions (w2w package in new
Wien2k).

Oleg
On Oct 30, 2014 3:43 PM, "Oliver Albertini" <ora at georgetown.edu> wrote:

> Dear Wien2k users,
>
> I am studying hybridization between d and s orbitals, on the same atom,
> as it bonds to other atoms. I would like to know the makeup of this
> hybridized wavefunction (not just magnitude, but also sign). Even if
> just inside the muffin-tin, this may be helpful to me.
>
> I have looked into the lapw7 option for direct viewing of the function,
> but my basis set includes APW+lo. Anyway, a plot is not really
> necessary. I have been able to look at the
> density in the relevant energy window, and this shows me the general
> shape, but I want to know the actual mixture.
>
> --
> Sincerely,
>
> Oliver Albertini
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