[Wien] Interstitial hybridization

[Pavel Novak]

The best way is to use the Wannier functions. Interface WIEN2kWannier 
between WIEN2k and WANNIER90 appeared recently in WIEN2k 'unsupported' 
software'.

Regards Pavel Novak

On Wed, 16 Feb 2011, Andres E Becerra-Toledo wrote:

> Hello,
>
> I am running a calculation for an oxide in hybrid mode (with on-site exact
> exchange) and I am trying to figure out whether there is hybridization
> between the anion p and the cation d in the interstitial region. Is there a
> straightforward way to do this?
>
> Thanks for your time,
>
> Andres Becerra
>

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