System = Adsorption ISTART = 0 GGA = PE Electronic Relaxation ENCUT = 450 EDIFF = 1E-05 LREAL = Auto NELM = 100 ISPIN = 1 ALGO = Fast ISMEAR = 0 # 0 for non-conductive species. SIGMA = 0.01 # 0.01 for gases. ISIF = 2 Ionic relaxation EDIFFG = -0.02 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 = 0.75 1.75 0.14 VDW_R0 = 1.287 1.452 1.001 ## Freq Calc Params IBRION = 5 POTIM = 0.015 NSW = 1 NFREE = 2 NWRITE = 2