System = Bulk Pd_1x1x1 INSTAR = 0 ICHARG = 2 INIWAV = 1 GGA= PE #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-5 NELM=100 #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 = 100 EDIFFG = -0.02 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 = 7.308 7.840 0.700 1.750 0.140 1.750 0.700 VDW_R0 = 1.450 1.705 1.342 1.452 1.001 1.452 1.342 # aqui van comentarios NEB IMAGES=4 ISPRING=6 SPRING=6 SPOWER=1 LSCALAPACK=.FALSE. LCLIMB=.TRUE. efirst=0. elast=0.