System = Adsorption ISTART = 0 GGA = PE Electronic Relaxation ENCUT = 450 EDIFF = 1E-05 LREAL = Auto NELM = 100 ALGO = Fast ISMEAR = 0 SIGMA = 0.01 EDIFFG = -0.02 IBRION = 2 NSW = 200 POTIM = 0.10 LWAVE = .TRUE. ! WAVECAR LCHARG = .FALSE. ! CHG / CHGCAR LELF = .FALSE. ! LELFCAR elec loc func PARCHG = .FALSE. ! PARCHG part charge NWRITE = 0 # LSOLV = T # EPSINF = 27.73 # SURF_T = 2.408 # BETA = 1.3 # RHO0 = 0.00078 #VDW parameters: LVDW = T VDW_VERSION= 2 VDW_RADIUS = 40 VDW_SCALING = 0.75 VDW_C6 = 1.75 0.14 VDW_R0 = 1.452 1.001