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 = -0.015 IBRION = 2 NSW = 200 POTIM = 0.10 Electronic relaxation 2 (details) ALGO = Fast ISMEAR = 0 SIGMA = 0.03 Dipole correction: LDIPOL = .TRUE. IDIPOL = 3 van der Waals: # Do Not Forget to Change the C6 and R0 Parameters when system Changing!!!! VDW:Ru C H O LVDW = .TRUE. VDW_RADIUS = 40.0 VDW_SCALING = 0.75 # Ru C H O VDW_C6 = 4.1678 1.75 0.14 VDW_R0 = 1.639 1.452 1.001 files to write: LWAVE = .FALSE. ! WAVECAR LCHARG = .FALSE. ! CHG / CHGCAR LELF = .FALSE. ! LELFCAR elec loc func PARCHG = .FALSE. ! PARCHG part charge NWRITE = 0 parallelization: NPAR = 12 ; NSIM = 2 ; NBANDS = 192