general: System = XXX PREC = Normal ISTART = 1 ICHARG = 11 ENCUT = 400 ISMEAR = -5; #NSW = 100 IBRION = -1 EDIFF = 1E-3 LREAL= Auto LCHARG = .F. NPAR = 16 NBANDS = 50 LWAVE = .F. ALGO = All LHFCALC = .TRUE. HFSCREEN = 0.2 LORBIT = 11 KSPACING = 0.2 KGAMMA = .TRUE. NEDOS = 801 #RWIGS = #NELM = 200 ##SOC open GGA_COMPAT LSORBIT ISYM #GGA_COMPAT = .FALSE. # for non cubic phase, but only work much for magnetic anisotropies #LSORBIT = .TRUE. #open SOC #ISYM=0 #We recommend to switch off symmetry (ISYM=0) altogether, when spin orbit coupling is selected. ## #LMAXMIX = 4 #VOSKOWN = 1 # This usually enhances the magnetic moments and the magnetic energies.