Hse06 | Vasp _top_

: HSE06 calculations are significantly more expensive than PBE—often by a factor of 10 to 100. This makes them difficult to use for very large supercells.

If you need accurate lattice constants or internal coordinates relaxed with HSE06: hse06 vasp

In older VASP versions (pre-6), you needed LHFCALC = .TRUE. and HFSCREEN = 0.2 . In VASP 6+, you can also use HSE06 as a pseudopotential flag, but the manual INCAR approach is safer. : HSE06 calculations are significantly more expensive than

A 2x2x2 k-point grid on a 100-atom cell is 8 k-points. Gamma-only is 1 k-point. That's an 8x speedup. and HFSCREEN = 0

A classic test. PBE gives ~0.8 eV (experiment: 3.4 eV). HSE06 gives ~3.3 eV.

Here is the critical part. You cannot just set GGA = PE and hope for the best.

Where: