# +-----------------------------+ # # | INCAR CeO2 | # # | Startparameter for this run | # # +-----------------------------+ # SYSTEM = CeO2_111_3x3_clean ISTART = 1 ISPIN = 2 GGA = PE IVDW = 11 # ==> Parallelization <== # !NPAR = 2 LPLANE = .TRUE. NCORE = 12 LSCALU = .FALSE. NSIM = 4 # ==> Electronic Relaxation <== # ENCUT = 500 EDIFF = 1E-6 EDIFFG = -0.015 LREAL = Auto NELM = 250 AMIX = 0.2 BMIX = 0.0001 AMIX_MAG = 0.8 BMIX_MAG = 0.0001 LMAXMIX = 6 INIMIX = 0 # ==> Ionic Relaxation <== # NSW = 300 IBRION = 1 POTIM = 0.03 # ==> DOS related values <== # ISMEAR = 0 SIGMA = 0.05 LORBIT = 11 # ==> Other Parameters <== # LASPH = .TRUE. LDAU = .TRUE. LDAUL = 3 -1 -1 -1 -1 LDAUU = 5.5 0.0 0.0 0.0 0.0 LDAUJ = 1.0 0.0 0.0 0.0 0.0 LDIPOL=.TRUE. IDIPOL=3