My Community

Hi folks,

I am calculating the band structure and defect levels using PBE and HSE06. When I looked for the average electrostatic potential in OUTCAR files, values given by PBE and HSE06 have big difference, about 5 eV for same kind of atoms. Is this normal?
(I want to further do a band gap alignment to see the band offsets introduced by hybrid functionals. So comparing average electrostatic potential in bulk calculation is necessary.)

Thx,

Dknight

I use the average electrostatic potential at core in OUTCAR file. Do they have significant difference from values in LOCPOT?

Thx,

DKnight