How to get accurate gap using mBJ (from wien mailing list)

tran Mon, 29 Feb 2016 09:41:07 -0800

The fundamental problem of DFT is to be an approximate method whatever
is the xc functional/potential that is used.

Anyway, if you really need band structure for your compounds with correct
band gap, then you can empirically adjust the parameter c of the mBJ
potential until the desired band gaps is obtained. For this, you need
to create the file case.in0abp.

For instance if you want to fix c to 1.2, the case.in0abp should be like
this (see Sec. 4.5.9 of the UG):
1.2
0.0
1.0

F. Tran

Reference: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13898.html

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