System = Adsorption # This INCAR file is used to calculate adsorption properties ISTART = 1 ICHARGE = 2 # default: 2 for ISTAR = 0 GGA = PE Electronic Relaxation ENCUT = 450 # 450 EDIFF = 1E-05 # -5 LREAL = Auto #default: FALSE. NELM = 100 ISIF = 2 # surface 2 Ionic relaxation EDIFFG = -0.02 # -0.02 IBRION = 2 NSW = 200 POTIM = 0.10 Electronic relaxation 2 (details) ALGO = Fast ISMEAR = 1 # 1 for metal SIGMA = 0.1 # 0.1 for metal #ISPIN = 2 LORBIT = 11 Dipole correction: LDIPOL = .TRUE. IDIPOL = 3 files to write: LWAVE = .FALSE. ! WAVECAR LCHARG = .FALSE. ! CHG / CHGCAR LELF = .FALSE. ! LELFCAR elec loc func PARCHG = .FALSE. ! PARCHG part charge NWRITE = 2 #LVHAR = .TRUE. #VDW parameters: LVDW = T VDW_VERSION= 2 VDW_RADIUS = 40 VDW_SCALING = 0.75 VDW_C6 = 2.6263 7.84 0.14 VDW_R0 = 1.562 1.705 1.001 NCORE = 14