[Main] job = akmc temperature = 300 random_seed = 88 [Communicator] type = local number_of_cpus=8 num_jobs=32 script_path=scripts [AKMC] confidence = 0.95 [Potential] potential = eam_al [Optimizer] opt_method=lbfgs converged_force = 1e-4 max_iterations = 1000 [KDB] use_kdb=true remove_duplicates=true [Structure Comparison] distance_difference=0.2 energy_difference=0.1 neighbor_cutoff=3.5 indistinguishable_atoms=true [Process Search] minimize_first = true [Prefactor] filter_scheme=fraction filter_fraction=0.19 [Saddle Search] min_mode_method=dimer displace_under_coordinated_weight = 1.0 displace_max_coordination=11 void_bias_fraction=0.2 #NN distance is 3.0 displace_radius = 3.5 displace_magnitude = 0.2 max_energy = 10.0 nonlocal_count_abort=40 nonlocal_distance_abort=1.0 [Debug] write_movies=true