#General SYSTEM = Co-MOF-74 ISTART = 0 ICHARG = 1 GGA = PE #Symmetry ISYM = 2 #Spin ISPIN = 2 MAGMOM = 288*0.1 1*8.0 9*8.0 9*-8.0 9*8.0 9*-8.0 LORBIT = 11 #NUPDOWN = 0 #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 = 250 POTIM = 0.05 EDIFFG = -0.020 #Dipole Correction # LDIPOL = .TRUE. # IDIPOL = 3 #Output LWAVE = .FALSE. LCHARG = .TRUE. #Hubbard LDAU = .TRUE. LDAUTYPE = 2 #Dudarev et al. LASPH = .TRUE. LDAUL = -1 -1 -1 2 LDAUU = 0.0 0.0 0.0 7.5 LDAUJ = 0.0 0.0 0.0 1.0 #van der Waals IVDW = 11 #Parallelization #NPAR = 2