# +-----------------------------+ # # | INCAR CeO2 | # # | Startparameter for this run | # # +-----------------------------+ # SYSTEM = CeO2-9L-331 ISTART = 0 ICHARG = 1 ISPIN = 1 GGA = PE # ==> Electronic Relaxation <== # ENCUT = 500 EDIFF = 1E-6 EDIFFG = -0.015 LREAL = Auto NELM = 300 # ==> Ionic Relaxation <== # NSW = 400 IBRION = 2 POTIM = 0.1 # ==> DOS related values <== # ISMEAR = 0 SIGMA = 0.05 # ==> Other Parameters <== # LDIPOL = .TRUE. IDIPOL = 3 NPAR = 2 LWAVE = .FALSE.