# +-----------------------------+ # # | INCAR RuO2 | # # | Startparameter for this run | # # +-----------------------------+ # SYSTEM = RuO2 test GGA = PE # ==> Electronic Relaxation <== # ENCUT = 450 EDIFF = 1E-5 EDIFFG = -0.015 LREAL = Auto NELM = 250 ALGO = FAST # ==> Ionic Relaxation <== # NSW = 400 IBRION = 5 NFREE = 2 POTIM = 0.1 ISYM = -1 # ==> DOS related values <== # ISMEAR = 2 SIGMA = 0.2 # ==> Other Keywords <== # LDAUPRINT = 2 #prints the occupancy matrix in the OUTCAR file LDIPOL = .TRUE. IDIPOL = 3 NPAR = 1 NSIM = 12 LWAVE = .FALSE. LCHARG = .FALSE.