[Main] job = minimization temperature = 300 random_seed = 1 quiet = False finite_difference =0.001 [Potential] potential = bop [aKMC] confidence = 0.999 thermally_accessible_window = 20 [Paths] main_directory = . [Communicator] type = local jobs_per_bundle = 1 num_jobs = 1 number_of_CPUs = 1 client_path = client_bop [Debug] keep_bad_saddles = True keep_all_result_files = True write_movies = True [KDB] use_kdb = True [Saddle Search] displace_least_coordinated_weight = 5.0 displace_random_weight = 1.0 displace_radius = 3.5 displace_magnitude = 0.2 displace_max_coordination = 10 max_iterations = 2000 max_energy = 20.0 [Optimizer] converged_force = 0.001 opt_method = cg [Structure Comparison] neighbor_cutoff = 3.50 [Dimer] rotations_max=10 converged_angle=5