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Hi everyone,
I have been trying MBJ calculation in VASP 5.3 using the new potential by including in INCAR.

However I facing an interesting problem: the band gap is underestimated (opposite to what should be expected) for several systems, which only happened in VASP, Wien2k mbj give reasonable results. For example, a simple FCC latice of ZrNiSn has a band gap of ~0.5 eV with GGA, but a negative gap (~-.1eV) with MBJ. Another example is Mg2Si.

I've double checked with MBJ in WIEN2K which give a larger band gap.

Anyone has any idea on what happened?
Thanks

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