#General SYSTEM = COF ISTART = 0 ICHARG = 1 GGA = PE #Spin ISPIN = 2 MAGMOM = 16*0.001 2*1 4*0.001 2*1 176*0.001 6*1 2*0.001 1*1 5*0.001 5*1 234*0.001 NUPDOWN = 1 LORBIT = 11 #Electronic Steps ISMEAR = 0 SIGMA = 0.05 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 #Output LWAVE = .FALSE. LCHARG = .FALSE. #van der Waals LVDW = .TRUE. VDW_VERSION = 11