Band Gap Calculation for Spin-Containing Cobalt-Based MOF (ZIF-9) in VASP?

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Gabriel Vinicius

Would you mind sharing your POSCAR file? I'd like to take a closer look. Also, what's the expected band gap, and what have you obtained?

Best,

Aparajita Ghosh

Experimentally and theoretically, it is reported around 3.2eV. With PBE as well as HSE06, I get close to zero band gap( 0.05eV) and negative with HSE06 Functional, which is strange.

You can find the POSCAR attached below.