I am working on energetic materials, my system contains C, Cu, N and O. The band gap obtained with GGA is more than mBJ. Is it possible.
Hi Alrik Stegmaier, I recalculated GGA and mbj calculation with 500 Kpoints again with different pseudo-potentials LDA, GGA-PBE, GGA-WC, GGA-PBEsol, but I am facing the same issue. in all the cases GGA band gap value is 1.033 eV and mbj value 0.839 eV same value, there is no difference.
Ok, Will look into the paper suggested. There is no literature either on band structure or density of states. The cutoff which I used is 7 but once my SCF is converged, in case.scf1 file , it gives me a warning: Your rkmax has been reduced due to NMATMAX, so the reduced rkmax is 5.6. Can u suggest something regarding this problem
Thank you for ur help and suggestions, even I am doing the same calculations in VASP to compare. I will increase the NMatMax and try it.
Yes, I have always done geometry optimization with PBE, GGA-WC, PBESol, next I do mBJ with the optimized structure.
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