Hse06 Vasp [verified] -

Run a short PBE calculation first ( NSW = 0 ), copy WAVECAR and CHGCAR , then switch to HSE06. This cuts the first SCF cycles in half.

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. hse06 vasp

Alternatively, use the Define a k-mesh that includes the high-symmetry points as specific k-points (e.g., a shift includes Gamma and X) and run a full SCF calculation with all k-points included. This is rigorous but requires a mesh that happens to hit the symmetry points. Run a short PBE calculation first ( NSW

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. Alternatively, use the Define a k-mesh that includes

Have you had success (or nightmares) running HSE06? Let me know in the comments below. And yes, your SCF will oscillate on the first try—check your mixing parameters.

(Heyd-Scuseria-Ernzerhof, 2006) is the "Goldilocks" solution. It is a screened hybrid functional that mixes a portion of exact (Hartree-Fock) exchange with PBE exchange. It has become the standard method in solid-state physics for calculating accurate electronic structures, band gaps, and defect levels without the computational cost of many-body perturbation theory (GW).