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 > --
