[Wien] mBJ

[Mohammed Abujafar]

Dear Developers and WIEN2k users,Hi!I have run WIEN2k for non-polarized ScN-ZB using LDA and using PBE-GGA to perform a mBJ calculation and I got two different energy band gaps.For ZB-LDA I got Eg=0.337 eV and for ZB-PBE-GGA I got Eg=0.078 eV. This is in conflict with what is written in the userguide. "run a regular initialization and SCF calculation using LDA or PBE (it does not matter at all which functional you choose)".Do you have any comment about that?Does that mean mBJ-LDA is better than mBJ-GGA ?Thank you very much in advance.Mohammed

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