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Dear VASPers,

I have done HSE06 and PBE0 calculation and follow the suggestion by Head Admin in other thread (http://cms.mpi.univie.ac.at/vasp-forum/ ... ?4.6633.10) to obtain the band structure.

The band structure obtain using HSE06 looks reasonable but the PBE0.

PBE0 give me reasonable unoccupied bands but the occupied bands look really messy, zigzag.

Any idea why it happens?

Thanks in advance,

I found that my calculation was not converged. Problem is I cannt get it convert even if i increase number of iteration. Is there any way to improve the convergence of hybrid functional calculation?

Thanks