Hse06 Vasp ((link)) Link

Researchers often perform a preliminary geometry optimization using PBE and then use the resulting structure for a single-point "static" HSE06 calculation to save time.

Enter (Heyd-Scuseria-Ernzerhof). This hybrid functional has become the gold standard for "affordable accuracy" in solid-state physics. But let’s be real—it comes at a computational cost. hse06 vasp

A classic test. PBE gives ~0.8 eV (experiment: 3.4 eV). HSE06 gives ~3.3 eV. hse06 vasp