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 16:12:48 -9.447901 1.228088 BFGS: 1 16:12:48 -9.507992 1.047367 BFGS: 2 16:12:48 -9.610601 0.243968 BFGS: 3 16:12:48 -9.614517 0.076646 BFGS: 4 16:12:48 -9.614919 0.002525 BFGS: 5 16:12:48 -9.614920 0.000025 BFGS: 6 16:12:48 -9.614920 0.000000 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, -7.480192904834706e-33, 4.870791715505844e-35], [-1.7798421695794982e-32, 3.2624537442777157, 1.900527039861339e-17], [-1.6523886442187623e-34, 1.9005270398613385e-17, 3.262453744277715]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.42705046e-10 -4.42705046e-10 -4.42705046e-10 1.13415928e-27 1.88923037e-60 6.18885172e-58] 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