Vasp Hse06 <720p 2024>

import os import numpy as np def run_hse06(alpha): with open('INCAR', 'w') as f: f.write(f"SYSTEM = HSE06 auto-alpha\n") f.write(f"LHFCALC = .TRUE.\n") f.write(f"AEXX = alpha\n") f.write(f"HFSCREEN = 0.2\n") f.write(f"PREC = Accurate\n") f.write(f"EDIFF = 1E-6\n") os.system("mpirun -np 4 vasp_std") return parse_dielectric()

If you clarify you need (e.g., “HSE06+U”, “unfolding”, “solvent”), I can provide exact code patches or workflow scripts. vasp hse06

(Python):