Vasp | Hse06

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.

SYSTEM = ZnO HSE06 ENCUT = 520 ISMEAR = -5 # Tetrahedron method for DOS SIGMA = 0.05 PREC = Accurate LHFCALC = .TRUE. HFSCREEN = 0.2 AEXX = 0.25 GGA = PE ALGO = Damped TIME = 0.4 hse06 vasp

Why "screened"? Because in a metal, the Coulomb interaction dies off quickly. HSE06 introduces a screening parameter ($\omega$) to cut off the long-range HF exchange, making it computationally feasible for periodic systems. Enter (Heyd-Scuseria-Ernzerhof)

In this post, I’ll break down what HSE06 is, how to set it up in VASP, and when it’s actually worth the pain. HSE06 is a screened hybrid functional. It mixes 25% exact (Hartree-Fock) exchange with 75% PBE exchange at short range, while keeping PBE correlation. SYSTEM = ZnO HSE06 ENCUT = 520 ISMEAR

KPOINTS: Automatic generation 0 Gamma 4 4 2 0 0 0