element(s): ['Ti'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2228'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.2228, 0, 0], [0, 4.2228, 0], [0, 0, 4.2228]] ========================================= Step Time Energy fmax BFGS: 0 15:17:51 -19.403496 0.509812 BFGS: 1 15:17:51 -19.414056 0.456336 BFGS: 2 15:17:51 -19.453481 0.060759 BFGS: 3 15:17:51 -19.454126 0.004878 BFGS: 4 15:17:51 -19.454131 0.000036 BFGS: 5 15:17:51 -19.454131 0.000000 BFGS: 6 15:17:51 -19.454131 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.629283526723102e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.154816747154051, 3.229804872243384e-33, 1.6135652659878782e-35], [3.457743863704296e-33, 4.154816747154051, -7.984664717786948e-20], [-3.168183074554973e-35, -7.984664717786946e-20, 4.154816747154051]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.62928353e-13 -5.62928353e-13 -5.62928353e-13 -3.22722568e-31 -1.53404972e-35 -2.46909611e-54] energy per atom = -4.8635326274777935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0