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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== 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 14:52:24 -8.281576 0.123350 BFGS: 1 14:52:24 -8.282108 0.101322 BFGS: 2 14:52:24 -8.283056 0.019279 BFGS: 3 14:52:24 -8.283063 0.015109 BFGS: 4 14:52:24 -8.283078 0.013168 BFGS: 5 14:52:24 -8.283107 0.017100 BFGS: 6 14:52:24 -8.283143 0.015543 BFGS: 7 14:52:25 -8.283165 0.007523 BFGS: 8 14:52:25 -8.283170 0.001998 BFGS: 9 14:52:25 -8.283171 0.000198 BFGS: 10 14:52:25 -8.283171 0.000013 BFGS: 11 14:52:25 -8.283171 0.000001 BFGS: 12 14:52:25 -8.283171 0.000000 BFGS: 13 14:52:25 -8.283171 0.000000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3504988339505165e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8613279406344465, 1.6726819440183634e-35, 5.7654316037865504e-33], [-2.769298764907088e-35, 2.861327940634446, -2.3592636525777103e-18], [-2.3766108184865028e-32, -3.471883910407532e-18, 4.248191265669657]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.09188193e-11 -1.09188193e-11 -1.35049883e-11 -5.93265508e-27 1.26753154e-34 6.31105037e-50] energy per atom = -4.141585429852126 =============================================== ==== 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 14:52:26 -8.155307 0.699718 BFGS: 1 14:52:26 -8.172128 0.547690 BFGS: 2 14:52:26 -8.198549 0.013488 BFGS: 3 14:52:26 -8.198553 0.009096 BFGS: 4 14:52:26 -8.198556 0.007046 BFGS: 5 14:52:26 -8.198571 0.013689 BFGS: 6 14:52:26 -8.198609 0.024561 BFGS: 7 14:52:26 -8.198761 0.055185 BFGS: 8 14:52:26 -8.199372 0.128861 BFGS: 9 14:52:26 -8.201522 0.186892 BFGS: 10 14:52:26 -8.206714 0.229900 BFGS: 11 14:52:26 -8.215612 0.262129 BFGS: 12 14:52:26 -8.227770 0.284540 BFGS: 13 14:52:26 -8.241895 0.293969 BFGS: 14 14:52:26 -8.256291 0.282258 BFGS: 15 14:52:26 -8.269215 0.238010 BFGS: 16 14:52:26 -8.278881 0.147580 BFGS: 17 14:52:26 -8.283114 0.010637 BFGS: 18 14:52:26 -8.283146 0.014765 BFGS: 19 14:52:26 -8.283149 0.011228 BFGS: 20 14:52:26 -8.283156 0.008653 BFGS: 21 14:52:26 -8.283165 0.004174 BFGS: 22 14:52:26 -8.283170 0.002016 BFGS: 23 14:52:26 -8.283171 0.000945 BFGS: 24 14:52:26 -8.283171 0.000137 BFGS: 25 14:52:26 -8.283171 0.000007 BFGS: 26 14:52:26 -8.283171 0.000000 BFGS: 27 14:52:26 -8.283171 0.000000 Minimization converged after 27 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.384773183226935e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.861327939369139, 9.425617513578438e-37, -4.324660575279994e-32], [7.622177578672815e-37, 2.861327939369141, 2.1413632855776584e-17], [1.0072997810879812e-32, 2.1469080795092367e-17, 4.2481912678063525]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.38477318e-10 -3.38477318e-10 -1.10409720e-10 -7.99283350e-26 -2.53506308e-34 -6.90696275e-50] energy per atom = -4.141585429852125 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0