element(s): ['Al', 'Ti'] AFLOW prototype label: AB_tP2_123_a_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.8557', '1.4735792'] Parameter values for parameter set 1: ['3.1966', '1.0295314'] model name: EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[2.8557, 0, 0], [0, 2.8557, 0], [0, 0, 4.2081]] ========================================= Step Time Energy fmax BFGS: 0 15:51:54 -9.007933 0.359044 BFGS: 1 15:51:54 -9.012485 0.260776 BFGS: 2 15:51:54 -9.016971 0.046038 BFGS: 3 15:51:54 -9.017008 0.024712 BFGS: 4 15:51:54 -9.017025 0.017946 BFGS: 5 15:51:54 -9.017085 0.014925 BFGS: 6 15:51:54 -9.017100 0.006787 BFGS: 7 15:51:54 -9.017103 0.001324 BFGS: 8 15:51:54 -9.017103 0.000122 BFGS: 9 15:51:54 -9.017103 0.000003 BFGS: 10 15:51:54 -9.017103 0.000000 BFGS: 11 15:51:55 -9.017103 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.800139741390037e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8269369501191632, 4.9655582507796974e-36, 6.641821195053435e-37], [-4.478358027817076e-36, 2.8269369501191624, 1.2661217871238644e-18], [-6.537568504471358e-33, 1.868347493163797e-18, 4.186649118990604]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-5.08886450e-11 -5.08886450e-11 -7.80013974e-11 5.31944966e-27 -2.60362109e-34 3.00053390e-50] energy per atom = -4.477934586351928 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[3.1966, 0, 0], [0, 3.1966, 0], [0, 0, 3.291]] ========================================= Step Time Energy fmax BFGS: 0 15:51:56 -8.761034 0.671190 BFGS: 1 15:51:56 -8.771316 0.521615 BFGS: 2 15:51:56 -8.784839 0.079688 BFGS: 3 15:51:56 -8.785003 0.067355 BFGS: 4 15:51:56 -8.786946 0.159156 BFGS: 5 15:51:56 -8.791660 0.321136 BFGS: 6 15:51:56 -8.786815 0.551906 BFGS: 7 15:51:56 -8.804776 0.184557 BFGS: 8 15:51:56 -8.821948 0.322719 BFGS: 9 15:51:56 -8.861495 0.354601 BFGS: 10 15:51:56 -8.895824 0.402243 BFGS: 11 15:51:56 -8.929778 0.424468 BFGS: 12 15:51:56 -8.960078 0.394150 BFGS: 13 15:51:56 -8.985795 0.331303 BFGS: 14 15:51:56 -9.004810 0.227935 BFGS: 15 15:51:56 -9.015466 0.094329 BFGS: 16 15:51:56 -9.017055 0.019128 BFGS: 17 15:51:57 -9.017102 0.002504 BFGS: 18 15:51:57 -9.017103 0.002160 BFGS: 19 15:51:57 -9.017103 0.000039 BFGS: 20 15:51:57 -9.017103 0.000005 BFGS: 21 15:51:57 -9.017103 0.000000 BFGS: 22 15:51:57 -9.017103 0.000000 Minimization converged after 22 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3503481382054045e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8269369501211794, -9.528431217586762e-36, 5.356820859692734e-32], [3.0465802847601223e-35, 2.8269369501211794, -1.3457199781570995e-17], [-2.2738649537488718e-32, 1.3312550009154305e-17, 4.186649119203485]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.35034814e-11 -1.35034814e-11 -9.45752089e-12 -5.20781729e-27 1.56217266e-33 1.02742397e-48] energy per atom = -4.477934586351929 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0