Start parameters NWRITE = 2 ISPIN = 1 ISTART = 0 GGA = PE LWAVE = F LCHARG = F Electronic relaxation ENCUT = 400 EDIFF = 1.0E-06 ALGO = FAST LREAL = AUTO NELM = 100 NELMIN = 6 Ionic relaxation IBRION = 2 POTIM = 0.15 EDIFFG = -0.02 NSW = 500 Dipole correction LDIPOL = .TRUE. IDIPOL = 3 ISIF = 2 van der Waals IVDW = 1 VDW_RADIUS = 40.0 VDW_SCALING = 0.75 VDW_D = 20.0 VDW_C6 = 5.024 1.75 0.14 VDW_R0 = 1.374 1.452 1.001 Parallelisation NPAR = 16 NSIM = 2 NBANDS = 272