System = Adsorption ISTART = 0 GGA = PE Electronic Relaxation ENCUT = 450 EDIFF = 1E-05 LREAL = Auto NELM = 100 ALGO = Fast ISMEAR = 1 SIGMA = 0.1 Dipole correction: LDIPOL = .TRUE. IDIPOL = 3 Ionic relaxation EDIFFG = -0.03 LWAVE = .FALSE. ! WAVECAR LELF = .FALSE. ! LELFCAR elec loc func PARCHG = .FALSE. ! PARCHG part charge # Electronic Cal LAECHG=.TRUE. LCHARG = .TRUE. LORBIT = 11 NEDOS = 3000 #VDW parameters: LVDW = T VDW_VERSION= 2 VDW_RADIUS = 40 VDW_SCALING = 0.75 VDW_C6 = 4.1678 31.50 VDW_R0 = 1.639 1.892 ## Freq Calc Params IBRION = 5 POTIM = 0.015 NSW = 1 NFREE = 2 NWRITE = 2