System = Adsorption ISTART = 0 GGA = PE Electronic Relaxation ENCUT = 450 EDIFF = 1E-05 LREAL = Auto NELM = 100 ALGO = Fast ISMEAR = 1 SIGMA = 0.1 ISIF = 2 Dipole correction: LDIPOL = .TRUE. IDIPOL = 3 Ionic relaxation EDIFFG = -0.03 LWAVE = .FALSE. ! WAVECAR LCHARG = .FALSE. ! CHG / CHGCAR LELF = .FALSE. ! LELFCAR elec loc func PARCHG = .FALSE. ! PARCHG part charge #VDW parameters: LVDW = T VDW_VERSION= 2 VDW_RADIUS = 40 VDW_SCALING = 0.75 VDW_C6 = 6.163 1.75 0.14 12.47 VDW_R0 = 1.698 1.452 1.001 1.749 ## Freq Calc Params IBRION = 5 POTIM = 0.015 NSW = 1 NFREE = 2 NWRITE = 2