[Wien] Interstitial hybridization

Pavel Novak novakp at fzu.cz
Thu Feb 17 07:43:53 CET 2011


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
>

-- 


More information about the Wien mailing list