Hello, My system is a semiconductor with PBE (0.181 eV). when I apply mBJ then for mBJ(for 0, 1 and 2 options) it remains semiconductor but with mBJ (option 3) it becomes metal.
Q. What may be the reason if the mBJ reduces the band gap? Q. For mBJ3 it becomes metallic but the plasma frequency is 0, Could you please guide me how to deal this issue? the system is Cs2SnI6 (SG: 225), and "I" has one free coordinate!! where the above used 0,1, 2 and 3 number belongs from: 0: Original mBJ values (Tran,Blaha PRL102,226401) (default) 1: New parameterization (Koller etal, PRB85, 155109) 2: New parameterization for semiconductors (gaps up to 7 eV) 3: Unmodified BJ potential (Becke,Johnson J.Chem.Phys 124,221101 regards Bhamu
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