# +-----------------------------+ # # | INCAR CeO2 | # # | Startparameter for this run | # # +-----------------------------+ # SYSTEM = APR-deprot-reactant ISTART = 0 ICHARG = 2 ISPIN = 1 GGA = PE # ==> Electronic Relaxation <== # ENCUT = 500 EDIFF = 1E-6 EDIFFG = -0.01 LREAL = Auto NELM = 250 LMAXMIX= 6 #parameters recommended by VASP INIMIX = 0 AMIX = 0.2 BMIX = 0.0001 AMIX_MAG= 0.8 BMIX_MAG= 0.0001 # ==> Ionic Relaxation <== # NSW = 400 IBRION = 2 POTIM = 0.1 # ==> DOS related values <== # ISMEAR = 0 SIGMA = 0.05 # ==> Other Parameters <== # LASPH = .TRUE. LDAU = .TRUE. LDAUL = 3 -1 -1 LDAUU = 5.5 0.0 0.0 LDAUJ = 1.0 0.0 0.0 NPAR = 2 IVDW = 11 LDIPOL = .TRUE. IDIPOL = 3 LWAVE = .FALSE.