[Wien] hybridization

[Peter Blaha]

You can use the ALM option in lapw2.
In the case.alm file you will find directly the coefficients
A_lm of the wavefunctions inside the corresponding atomic spheres.

On 10/30/2014 08:43 PM, Oliver Albertini 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.
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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