[Wien] Correction to the VBM
Zsolt
rakzsolt at msu.edu
Fri Oct 26 18:01:21 CEST 2007
Dear wien2k users,
I've posted this question several days ago, and nobody gave any
suggestions, so I'm posting it again. I'm doing band structure
calculations on defect-containing supercells, and I want to evaluate the
binding energies of the defect states. For this, I want to find the
valence band maximum (VBM) of the defect-containing supercell. A widely
used method in the literature (e.g. PRB *58*, 1367), is to approximate
VBM in the presence of the defect by:
E(VBM, defect) = E(VBM, host) +( <V(defect)> - <V(host)> ),
where <V(defect)> and <V(host)> are the average effective potentials in
the defect-containing and defect-free supercells, respectively.My
question is how can I find these average potentials using wien2k?
Thank you,
Zsolt Rak
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