SYSTEM = Water_elimination ISPIN = 2 GGA = PE IVDW = 11 ENCUT = 500 EDIFF = 1E-06 EDIFFG = -0.015 LREAL = Auto NELM = 150 LMAXMIX= 2 #parameters recommended by VASP; for DFT+U change it to 4 INIMIX = 0 AMIX = 0.2 BMIX = 0.0001 AMIX_MAG= 0.8 BMIX_MAG= 0.0001 MAGMOM = 43*0 1*0 1*4 112*0 NSW = 500 IBRION = 2 POTIM = 0.1 ISIF = 2 NPAR = 4 KPAR = 5 ISMEAR = 0 SIGMA = 0.05 LORBIT = 11 LASPH = .TRUE.