#General SYSTEM = 111 Pd ISTART = 0 ICHARG = 2 GGA = PE #Electronic Steps ISMEAR = 0 SIGMA = 0.03 ENCUT = 450 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 = .FALSE. #van der Waals LVDW = .TRUE. VDW_VERSION = 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 #Parameters Pd P O C H VDW_C6 = 5.51 7.84 0.70 1.75 0.14 VDW_R0 = 1.69 1.705 1.342 1.452 1.001 #Parallelization NPAR = 2