#General SYSTEM = L-cysteine ISTART = 0 ICHARG = 1 GGA = PE #Symmetry ISYM = 0 #Electronic Steps ISMEAR = 0 SIGMA = 0.03 ENCUT = 450 # 450*1.3 (Pulay stress) EDIFF = 1E-6 NELM = 150 ALGO = Fast LREAL = Auto #Ionic (Geometry) Opt IBRION = 2 ISIF = 2 NSW = 500 POTIM = 0.10 EDIFFG = -0.025 #Dipole Correction # LDIPOL = .TRUE. # IDIPOL = 3 #Output LWAVE = .FALSE. LCHARG = .TRUE. #van der Waals IVDW = 11 #Parallelization NPAR = 2