gneral: ISTART = 0 # 0: new, 2: read WC ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE ISPIN = 1 # MAGMOM = 2*2.0 electronic steps: ENCUT = 450 EDIFF = 1E-4 ISMEAR = 0 SIGMA = 0.03 ALGO = Fast LREAL = Auto # Normally : Auto NELM = 40 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 neb IMAGES = 6 #SPRING = -7 LCLIMB = T LSCALAPACK = F # Otherwise VASP will crash #LTANGENTOLD= F # False= Use new central difference tangent method IBRION = 3 POTIM = 0 # lower than 0.024 | IB1 0.15 IOPT = 3 EDIFFG = -0.050 NSW = 400 # dipole correction: LDIPOL = T IDIPOL = 3 files to write: LWAVE = F # WAVECAR LCHARG = F # CHG / CHGCAR NWRITE = 0 parallelization: KPAR = 1 ; NPAR = 4 ; NSIM = 10 van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Pd O C H VDW_C6 = 5.51 0.700 1.750 0.140 VDW_R0 = 1.69 1.342 1.452 1.001