[Default] # The type of job to run. Current options are # ProcessSearch and Minimization JOB_TYPE=Process_Search # describtion RANDOM_SEED # -1 = time is used to seed the random generator RANDOM_SEED=-1 # describtion POTENTIAL_TAG # 1 = lennard-jones potential # 2 = morse # 3 = emt # 4 = edip # 5 = VASP # 6 = Tersoff # 7 = Stilling Weber # 8 = Lenosky # 9 = Lennard-jones binary # 10 = Aluminum # 12 = QSC POTENTIAL_TAG=5 maximum_iterations=512 [ProcessSearch] minimize_first=1 [Saddle_Point] # describtion LOWEST_EIGENMODE_DETERMINATION_SP # 1 = dimer method # 2 = lanczos method LOWEST_EIGENMODE_DETERMINATION=1 # Refine saddle point. REFINE=1 # tweakable parameters converged_Relax=0.001 converged=0.002 max_Energy=10.000000 [Hessian] min_Displacement=0.250000 within_Radius_Displaced=3.500000 [Dimer] rotations = 16 separation = 0.1 angle = 0.1 [CG] curvature_step = 0.1