System = Bulk Pd_1x1x1 ISTART = 0 ICHARG = 2 INIWAV = 1 GGA= RP #Symmetry ISYM = 0 #Spin #ISPIN = 2 #NUPDOWN = 12 #MAGMOM = 38*0 2*0 2*0 #Electronic Relaxation ISMEAR = 2 SIGMA = 0.10 PREC = Normal ENCUT = 450 LREAL = Auto EDIFF = 1E-05 ALGO = Fast NELM = 150 #Ionic relaxation NSW = 500 EDIFFG = 0.001 IBRION = 1 POTIM = 0.10 #Dipole correction: LDIPOL = .TRUE. IDIPOL = 3 #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 #Projections and DOS #NEDOS = 1200 #EMIN = -7 #EMAX = 1 #LORBIT=10 #Output LWAVE = .FALSE. LCHARG = .FALSE. LELF = .FALSE. ! LELFCAR elec loc func PARCHG = .FALSE. ! PARCHG part charge NWRITE = 0 LVDW = .TRUE. VDW_RADIUS = 40.0 VDW_SCALING = 0.75 VDW_C6 = 5.0242 5.57 0.140 VDW_R0 = 1.374 1.683 1.001 #parallelization: #NPAR = 12 ; NSIM = 13 ; NBANDS = 312