System = Bulk Pd_1x1x1 INSTAR = 0 ICHARG = 2 INIWAV = 1 GGA= RP #Symmetry #ISYM = 0 #Spin #ISPIN = 2 #NUPDOWN = 12 #MAGMOM = 3 3 3 3 0 0 0 0 #Electronic ISMEAR = 2 SIGMA = 0.10 PREC = Normal ENCUT = 450 LREAL = Auto EDIFF = 1E-6 #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 = 0.0001 #AMIX_MAG = 0.8 #BMIX_MAG = 0.0001 #LMAXMIX = 4 #Geometry relaxation NSW = 100 EDIFFG = 0.001 IBRION = 2 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 = 18.160 5.367 1.750 0.140 1.230 0.140 5.070 VDW_R0 = 1.749 1.387 1.452 1.001 1.397 1.001 1.639 LDIPOL = .FALSE. IDIPOL = 3