The problem with MBJ is that it can not be used for surfaces or
monolayers the same way as for usual bulk solids. This is because
the average of grad(rho)/rho in the unit cell [in Eq. (3) of PRL 102, 226401 
has no meaning when there is vacuum in the unit cell. The only thing you
can do is to fix the value of c [Eq. (3)] by creating case.in0abp (see
user's guide for explanations). You can fix c to the value of the
corresponding bulk solid for instance.

Beside this technical problem, we observed that for monolayer
h-BN and MoS2, MBJ does not really increase the band gap with respect
to PBE.

F. Tran

On Fri, 13 Nov 2015, Brik Hamida wrote:


Im working on  electronic structure  of monolayer material. I  used GGA and MBJ 
approaches and the obtained gap is very small  in comparaison with
the experimental result. In the useeguide of wien2k , the authors note that MBJ 
increase the gap of 3D material and not the 2D one.
Please can someone advices me which approach (included in wien2k code) allows 
to increase the gap of the monolayer ??
Thanks in advance
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