: It uses a range-separation parameter to screen the long-range part of the HF exchange, making it computationally more efficient than full hybrid functionals for periodic systems.
$$E_xc^HSE = \alpha E_x^HF,SR(\mu) + (1-\alpha) E_x^PBE,SR(\mu) + E_x^PBE,LR(\mu) + E_c^PBE$$ hse06 vasp
# 2. Define the Screening (HSE06 Parameters) AEXX = 0.25 # Fraction of exact exchange (Alpha) HFSCREEN = 0.2 # Screening parameter (Mu) : It uses a range-separation parameter to screen
The electronic loop oscillates or fails to converge. SR(\mu) + (1-\alpha) E_x^PBE
You generally cannot run HSE06 from scratch (random wavefunctions) efficiently. The standard workflow involves a "Pre-calculation" with PBE.
# 1. Turn on Hybrid Functionals LHFCALC = .TRUE.