#General SYSTEM = 111 Au ISTART = 0 ICHARG = 2 GGA = PE #Electronic Steps ISMEAR = 0 SIGMA = 0.03 ENCUT = 450 EDIFF = 1E-7 # freq NELM = 150 ALGO = Fast LREAL = Auto #Ionic (Geometry) Opt IBRION = 5 # freq # ISIF = 2 # only atoms NSW = 1 POTIM = 0.015 # for TS # EDIFFG = -0.025 NFREE = 2 #Dipole Correction LDIPOL = .TRUE. IDIPOL = 3 #Output LWAVE = .FALSE. LCHARG = .FALSE. #van der Waals LVDW = .TRUE. VDW_VERSION = 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 #Parameters Au N C H VDW_C6 = 7.308 1.23 1.75 0.14 VDW_R0 = 1.823 1.397 1.452 1.001