[Wien] mBJ and the states in the energy gap

[Nikola Novakovic]

Hello all,

I am running simple supercell calculations of MgH2 with H vacancies. The
purpose of these calculations is to obtain changes in optical properties
due to existence of H vacancies in this system. Since obtaining the proper
energy gap is essential, I have tried both scissor shift and mBJ method.
mBJ is giving excellent agreement with experiment, however I am not sure if
the position of vacancies intergap states is good. Scissor shift results
looks more reasonable, according to obtained influence of gap states to the
visible part of spectrum. Does anyone know just how good the mBJ is for
description of states in the gap? If it is not, what can be done to improve
the description of these states (using Wien2k)?

Thanks in advance,

Novakovic Nikola
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