[Main] job = akmc temperature = 423.15 [Communicator] type = local num_jobs = 1 [AKMC] confidence = 0.999 confidence_scheme = dynamics thermally_accessible_window = 100.0 [Coarse Graining] use_mcamc=true superbasin_scheme=transition_counting number_of_transitions=10 [Nudged Elastic Band] images = 8 max_iterations = 100 converged_force=0.1 spring = 5.0 [Optimizer] max_iterations = 1000 opt_method = lbfgs max_move = 0.1 converged_force = 0.001 [Dimer] rotations_max = 20 converged_angle = 1.0 [Potential] potential = lammps [Process Search] minimize_first = true [Saddle Search] method = dynamics min_mode_method=dimer dynamics_temperature = 1200.0 dynamics_state_check_interval = 500 dynamics_record_interval = 50 dynamics_linear_interpolation = true max_energy = 100 max_iterations = 300 [Recycling] use_recycling = true displace_moved_only = true mass_weight_factor = 1000.0 active_region = 2.0 [Dynamics] time_step = 2.0 time = 10000 thermostat=langevin [Structure Comparison] distance_difference = 0.2 energy_difference = 0.01 neighbor_cutoff = 2.9 [Debug] write_movies = false #keep_all_result_files = true [Prefactor] default_value=5e12