element(s): ['Ti'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.397'] model name: EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.397, 0, 0], [0, 3.397, 0], [0, 0, 3.397]] ========================================= Step Time Energy fmax BFGS: 0 09:35:26 -9.447901 1.2281 BFGS: 1 09:35:26 -9.507992 1.0474 BFGS: 2 09:35:26 -9.610601 0.2440 BFGS: 3 09:35:26 -9.614517 0.0766 BFGS: 4 09:35:26 -9.614919 0.0025 BFGS: 5 09:35:26 -9.614920 0.0000 BFGS: 6 09:35:26 -9.614920 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.427050464979166e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.2624537442777144, -7.224383914643435e-33, 2.9562908845936223e-35], [-1.8191985282302894e-32, 3.2624537442777157, 1.900525104401936e-17], [5.317273881939768e-34, 1.9005251044019356e-17, 3.262453744277715]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.42705046e-10 -4.42705046e-10 -4.42705046e-10 -5.68458868e-27 3.86020598e-34 5.76839522e-51] energy per atom = -4.807459759887307 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0