element(s): ['Ta'] 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: ['3.3551'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.3551, 0, 0], [0, 3.3551, 0], [0, 0, 3.3551]] ========================================= Step Time Energy fmax BFGS: 0 17:13:16 -16.133117 0.971793 BFGS: 1 17:13:16 -16.165124 0.560273 BFGS: 2 17:13:16 -16.179897 0.048839 BFGS: 3 17:13:17 -16.180003 0.002155 BFGS: 4 17:13:17 -16.180003 0.000008 BFGS: 5 17:13:17 -16.180003 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.824301994723907e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.302538062960993, 2.9792535925012565e-33, 3.86949940878187e-34], [2.3646213062499255e-33, 3.302538062960993, -7.144678899317427e-18], [3.944277477099256e-33, -7.144678899317427e-18, 3.302538062960993]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-6.82430199e-11 -6.82430199e-11 -6.82430199e-11 3.32794111e-27 1.17720897e-34 5.93344595e-51] energy per atom = -8.090001522071248 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0