System = CoWO4 clean surface Ionic relaxation ISTART = 1 NSW = 1 NCORE = 24 NSIM = 12 LWAVE = .TRUE. LCHARG = .TRUE. EDIFFG = -0.05 ISIF = 2 LORBIT = 11 ALGO = Fast LREAL = Auto KPAR = 4 (number of nodes) #NCORE = 8 (determines how many cores work on one orbital) LVHAR = .TRUE. LVTOT = .TRUE. PREC = ACCURATE GGA = PS ENCUT = 500 EDIFF = 1E-06 NELM = 500 IBRION = 2 DFT+U Calculation LDAU = .TRUE. (Activate DFT+U) LDATYPE = 2 (Dudarev, only U-J matters) LDAUL = 2 3 -1 -1 (Orbitals for each species) LDAUU = 5 5 0 0 (U for each species) LDAUJ = 0.6 0.6 0 0 (J for each species) LMAXMIX = 4 6 0 0 (Mixing cut-off, 4-d, 6-f) Collinear Magnetic Calculation ISPIN = 2 (Spin polarised DFT) #MAGMOM = 16*1 16*1 64*0 (Set this parameters manually) LASPH = .TRUE. (Non-spherical elements, d/f convergence) GGA_COMPAT = .FALSE. (Apply spherical cutoff on gradient field) VOSKOWN = 1 (Enhances the magnetic moments and the magnetic energies) LMAXMIX = 4 (For d elements increase LMAXMIX to 4, f: LMAXMIX = 6)