#General SYSTEM = zif-Cl ISTART = 0 ICHARG = 1 GGA = PE #Electronic Steps ISMEAR = 0 SIGMA = 0.03 ENCUT = 600 EDIFF = 1E-6 NELM = 150 ALGO = Fast LREAL = Auto #Ionic (Geometry) Opt IBRION = 2 ISIF = 3 NSW = 200 POTIM = 0.10 EDIFFG = -0.025 #Output LWAVE = .FALSE. LCHARG = .FALSE. #van der Waals IVDW = 12