System = Bulk Pd_1x1x1 ISTAR = 0 GGA= PE #Symmetry #ISYM = 0 #Spin #ISPIN = 2 #NUPDOWN = 12 #MAGMOM = 3 3 3 3 0 0 0 0 #Electronic ISMEAR = 0 SIGMA = 0.05 PREC = Normal ENCUT = 450 LREAL = Auto EDIFF = 1E-5 NELM = 100 NELECT=1072 #DFT+U settings #LDAU = .TRUE. #LDAUL = 2 -1 #LDAUU = 7.1 0.0 #LDAUJ = 1.0 0.0 # Mixing parameters #MAXMIX = 40 #AMIX = 0.2 #BMIX = 0.001 #AMIX_MAG = 0.8 #BMIX_MAG = 0.0001 #LMAXMIX = 4 #Geometry relaxation NSW = 0 #EDIFFG = 0.001 #IBRION = 1 #POTIM = 0.10 #Projections and DOS #NEDOS = 1200 #EMIN = -7 #EMAX = 1 #LORBIT=10 #Output LWAVE = .FALSE. LCHARG = .FALSE. #LVDW = .TRUE. #VDW_RADIUS = 40.0 #VDW_SCALING = 0.75 #VDW_C6 = 5.367 7.840 0.140 0.700 1.230 1.750 0.140 0.700 #VDW_R0 = 1.387 1.705 1.001 1.342 1.397 1.432 1.001 1.342 LVTOT = .FALSE. LDIPOL = .FALSE. #IDIPOL = 3 # ==> core-level-shif <== # ICORELEVEL = 2 # final state XPS CLNT = 3 # atom type POSCAR CLN = 3 # main quantum number CLL = 2 # l quantum number CLZ = 1 # 1 or 0.5. Final state XPS = 1