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 11:09:36 -9.007933 0.359044 BFGS: 1 11:09:36 -9.012485 0.260776 BFGS: 2 11:09:36 -9.016971 0.046038 BFGS: 3 11:09:36 -9.017008 0.024712 BFGS: 4 11:09:36 -9.017025 0.017946 BFGS: 5 11:09:36 -9.017085 0.014925 BFGS: 6 11:09:36 -9.017100 0.006787 BFGS: 7 11:09:36 -9.017103 0.001324 BFGS: 8 11:09:36 -9.017103 0.000122 BFGS: 9 11:09:36 -9.017103 0.000003 BFGS: 10 11:09:36 -9.017103 0.000000 BFGS: 11 11:09:37 -9.017103 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.8001254728389e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8269369501191637, 4.138255686471193e-36, -2.9521794380309662e-33], [-4.3717627507456734e-36, 2.8269369501191637, 6.631897934076594e-19], [-8.720560289413588e-33, 9.800907655189825e-19, 4.186649118990603]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-5.08881174e-11 -5.08881174e-11 -7.80012547e-11 -5.21254366e-26 -5.20724219e-34 -3.72479997e-49] energy per atom = -4.477934586351924 =============================================== ==== 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 11:09:44 -8.761034 0.671190 BFGS: 1 11:09:44 -8.771316 0.521615 BFGS: 2 11:09:44 -8.784839 0.079688 BFGS: 3 11:09:44 -8.785003 0.067355 BFGS: 4 11:09:44 -8.786946 0.159156 BFGS: 5 11:09:44 -8.791660 0.321136 BFGS: 6 11:09:44 -8.786815 0.551906 BFGS: 7 11:09:44 -8.804776 0.184557 BFGS: 8 11:09:44 -8.821948 0.322719 BFGS: 9 11:09:44 -8.861495 0.354601 BFGS: 10 11:09:45 -8.895824 0.402243 BFGS: 11 11:09:45 -8.929778 0.424468 BFGS: 12 11:09:45 -8.960078 0.394150 BFGS: 13 11:09:45 -8.985795 0.331303 BFGS: 14 11:09:45 -9.004810 0.227935 BFGS: 15 11:09:45 -9.015466 0.094329 BFGS: 16 11:09:45 -9.017055 0.019128 BFGS: 17 11:09:45 -9.017102 0.002504 BFGS: 18 11:09:45 -9.017103 0.002160 BFGS: 19 11:09:45 -9.017103 0.000039 BFGS: 20 11:09:45 -9.017103 0.000005 BFGS: 21 11:09:45 -9.017103 0.000000 BFGS: 22 11:09:45 -9.017103 0.000000 Minimization converged after 22 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3503763434809122e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.826936950121179, 5.8921454371256213e-36, 1.4130950186553877e-32], [3.064302369333604e-36, 2.8269369501211794, -1.2330500092788626e-17], [2.8873173307273305e-32, -2.406997190302664e-17, 4.1866491192034845]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.35037634e-11 -1.35037634e-11 -9.45803522e-12 -4.21397440e-27 3.25452636e-35 2.31425825e-50] 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