System = Adsorption # This INCAR file is used to calculate adsorption properties ISTART = 0 ICHARGE = 2 # default: 2 for ISTAR = 0 GGA = PE Electronic Relaxation ENCUT = 450 EDIFF = 1E-06 LREAL = Auto #default: FALSE. NELM = 100 Ionic relaxation EDIFFG = -0.02 IBRION = 2 NSW = 500 POTIM = 0.10 Electronic relaxation 2 (details) ALGO = Fast ISMEAR = 0 SIGMA = 0.03 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 = 0