Hi, 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 (2009)] 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:
Hi 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 Brik
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