System = Bulk Pd_1x1x1 ISTART = 0 ICHARG = 2 GGA= PE #Electronic Relaxation ISMEAR = 1 SIGMA = 0.10 ENCUT = 450 # Need to be tested #LREAL = Auto EDIFF = 1E-04 ALGO = Fast NELM = 150 #Ionic relaxation NSW = 400 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 #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 = 7.308 1.23 1.75 0.14 VDW_R0 = 1.823 1.397 1.452 1.001 #parallelization: #NPAR = 12 ; NSIM = 13 ; NBANDS = 312 NCORE = 4