I’ve noticed a difference between the DOS and band structure for the high-temperature Fd-3m phase of Fe3O4, mp-19306. The band structure has a band gap of about 2eV, with the Fermi level in the center of the gap, while the DOS shows additional peaks at the Fermi level which don’t correspond to any band. Does anyone know what’s going on here? The first explanation which comes to mind is that the band path might not be correct for a structure of this symmetry.
Hi @Steven_Hartman, thanks for bringing this to our attention. It looks as though this may be a plotting issue, as pulling the data with the API and plotting with pymatgen appears to give the correct result. I will take a closer look at why this may be happening.