SYSTEM = O2 in a big box ISTART = 0 IBRION = 2 ISIF = 2 NSW = 60 NPAR = 12 ISPIN = 2 MAGMOM = 0.0 0.0 ENCUT = 650.0 EDIFF = 1E-4 ISMEAR = 0 SIGMA = 0.1 GGA = PE