REACTANT_STATE_TAG 0 # describtion RANDOM_SEED # -1 = time is used to seed the random generator RANDOM_SEED -1 # describtion POTENTIAL_TAG # 0 = a new potential provided by the user, code will crash at runtime if used and no new potential has been defined! # 1 = lennard-jones potential # 2 = morse # 3 = emt # 4 = edip # 5 = VASP POTENTIAL_TAG 3 # describtion POTENTIAL_NO_TRANSLATION # 0 = the system is free to translate # 1 = translation of the system is prevented POTENTIAL_NO_TRANSLATION 0 # describtion GET_PREFACTORS_TAG # 0 = processes prefactors are not determined # 1 = processes prefactors are determined GET_PREFACTORS_TAG 1 # describtion LOWEST_EIGENMODE_DETERMINATION_SP # 1 = dimer method # 2 = lanczos method LOWEST_EIGENMODE_DETERMINATION_SP 1 # description TYPE_PERTUBATION_SP # 0 = no displacement # 1 = displace atoms not being fcc or hcp coordinated # 2 = displace atom with lowest coordination # 3 = displace last atom TYPE_PERTUBATION_SP 3 # tweakable parameters nr_Of_Tries_To_Determine_Saddle_Point 10 converged_Relax 0.005000 converged_SP 0.025000 max_Step_Size_Concave_SP 0.160000 max_Step_Size_Convex_SP 0.100000 max_Energy_SP 20.000000 norm_Pertubation_SP 1.000000 within_Radius_Pertubated_SP 3.500000 max_Single_Pertubation_SP 0.350000 min_Displacement_Hessian 0.250000 within_Radius_Displaced_Hessian 3.500000 rotations_Dimer 1 rotations_New_Search_Dimer 35