[Wien] problem of energy gap within mBJ

halim said halim_said04 at yahoo.fr
Fri Aug 18 21:42:24 CEST 2017


Dear Professor Peter Blaha, Tran and Wien2k users,
I have computed the energy gap for Cu2O by using GGA, mBJ, and GGA+U, I got same energy gap of 1 eV.In principle by using mBJ, the energy gap should be increased close to expermimental value around 2 eV.Why mBJ is giving same value as GGA and it is not improved? even I tried GGA+U and the same problem and no thing was changed for all approximations.
I would be thankful for your suggestion and answer to solve the problem.
Sincerely yours,
Halim Said
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