! IRC settings
IBRION = 40                  # invokes the IRC calculation
IRC_DIRECTION = -1           # negative initial direction of movement
IRC_STOP = 20                # terminate when IRC_STOP energies in row increase
IRC_VNORM0 = 0.0005          # affects accuracy, the smaller the better but the more
                             # ionic steps needed
NSW = 5000                   # maximal number of steps

! Ab initio settings
ISIF = 2
NELECT = 22                  # the overall charge of this system is -1 hence the number
                             # of electrons is increased (not really needed when
                             # the calculation is done at the MLFF level)

! ML settings
ML_LMLFF = .TRUE.            # invoke MLFF
ML_MODE = run                # sets the mode of MLFF to production
