SYSTEM = UO2 100 2x2x6 reduced slab with 1 diss. water ISTART = 0 IBRION = 2 ISIF = 3 NSW = 60 NPAR = 8 ISPIN = 2 MAGMOM = 4*2.0 4*-2.0 4*2.0 4*-2.0 4*2.0 4*-2.0 52*0.0 ENCUT = 650.0 EDIFF = 1E-4 ISMEAR = 0 SIGMA = 0.1 GGA = PE LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 3 -1 -1 LDAUU = 4.50 0.0 0.0 LDAUJ = 0.50 0.0 0.0 LDAUPRINT = 1 LMAXMIX = 6 ! Important: mix paw occupancies up to L=6