element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0.24988557] [0. 0. 0.4138066 ] [0. 0. 0.07834467]] spacegroup = 141 cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]] ========================================= Step Time Energy fmax BFGS: 0 11:58:34 -311.043032 12.073596 BFGS: 1 11:58:34 -312.842355 11.900575 BFGS: 2 11:58:35 -314.625876 11.725885 BFGS: 3 11:58:35 -316.415452 11.544432 BFGS: 4 11:58:35 -318.217807 11.352574 BFGS: 5 11:58:35 -320.030844 11.150659 BFGS: 6 11:58:36 -321.856800 10.937637 BFGS: 7 11:58:36 -323.697488 10.712497 BFGS: 8 11:58:36 -325.554139 10.474213 BFGS: 9 11:58:37 -327.427124 10.221742 BFGS: 10 11:58:37 -329.315991 9.975070 BFGS: 11 11:58:37 -331.218963 9.710871 BFGS: 12 11:58:38 -333.132422 9.409409 BFGS: 13 11:58:38 -335.049772 9.093300 BFGS: 14 11:58:38 -336.964146 8.767607 BFGS: 15 11:58:39 -338.863642 8.410578 BFGS: 16 11:58:39 -340.735810 8.030624 BFGS: 17 11:58:39 -342.567937 7.616292 BFGS: 18 11:58:40 -344.333903 7.172556 BFGS: 19 11:58:40 -346.009758 6.696199 BFGS: 20 11:58:40 -347.570420 6.207175 BFGS: 21 11:58:41 -348.984240 5.660419 BFGS: 22 11:58:41 -350.228097 5.076689 BFGS: 23 11:58:41 -351.280284 4.459520 BFGS: 24 11:58:41 -352.126881 3.812339 BFGS: 25 11:58:42 -352.765842 3.148879 BFGS: 26 11:58:42 -353.211338 2.486252 BFGS: 27 11:58:42 -353.497347 1.847362 BFGS: 28 11:58:43 -353.677549 1.658304 BFGS: 29 11:58:43 -353.814381 2.073940 BFGS: 30 11:58:43 -353.940153 2.298096 BFGS: 31 11:58:44 -354.057359 2.381938 BFGS: 32 11:58:44 -354.171109 2.381709 BFGS: 33 11:58:44 -354.280460 2.325274 BFGS: 34 11:58:45 -354.383359 2.227742 BFGS: 35 11:58:45 -354.477661 2.110825 BFGS: 36 11:58:45 -354.561755 1.962005 BFGS: 37 11:58:46 -354.634589 1.795090 BFGS: 38 11:58:46 -354.695608 1.613009 BFGS: 39 11:58:46 -354.744734 1.419636 BFGS: 40 11:58:47 -354.782599 1.215325 BFGS: 41 11:58:47 -354.810448 1.004527 BFGS: 42 11:58:47 -354.830734 0.785315 BFGS: 43 11:58:47 -354.847156 0.677716 BFGS: 44 11:58:48 -354.864518 0.636167 BFGS: 45 11:58:48 -354.886140 0.681081 BFGS: 46 11:58:48 -354.913977 0.656906 BFGS: 47 11:58:49 -354.946022 0.529508 BFGS: 48 11:58:49 -354.973497 0.213885 BFGS: 49 11:58:49 -354.977303 0.113802 BFGS: 50 11:58:50 -354.978307 0.026484 BFGS: 51 11:58:50 -354.978380 0.005120 BFGS: 52 11:58:50 -354.978382 0.003697 BFGS: 53 11:58:51 -354.978383 0.000725 BFGS: 54 11:58:51 -354.978383 0.000388 BFGS: 55 11:58:51 -354.978383 0.000058 BFGS: 56 11:58:51 -354.978383 0.000010 BFGS: 57 11:58:52 -354.978383 0.000000 BFGS: 58 11:58:52 -354.978383 0.000000 Minimization converged after 58 steps. Maximum force component: 9.586091611797263e-10 eV/Angstrom Maximum stress component: 7.021668004060076e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 2.49970510e-01] [5.00000000e-01 5.00000000e-01 7.49970510e-01] [5.82439066e-33 5.00000000e-01 4.99970510e-01] [5.00000000e-01 0.00000000e+00 9.99970510e-01] [5.00000000e-01 1.45277010e-33 5.00029490e-01] [2.15038583e-33 5.00000000e-01 2.94902878e-05] [5.00000000e-01 5.00000000e-01 2.50029490e-01] [0.00000000e+00 0.00000000e+00 7.50029490e-01] [0.00000000e+00 1.06882371e-32 4.37847455e-01] [5.00000000e-01 5.00000000e-01 9.37847455e-01] [0.00000000e+00 5.00000000e-01 6.87847455e-01] [5.00000000e-01 0.00000000e+00 1.87847455e-01] [5.00000000e-01 0.00000000e+00 3.12152545e-01] [2.48662359e-34 5.00000000e-01 8.12152545e-01] [5.00000000e-01 5.00000000e-01 6.21525450e-02] [3.31136491e-33 0.00000000e+00 5.62152545e-01] [6.57911515e-33 4.33236797e-33 8.00535495e-02] [5.00000000e-01 5.00000000e-01 5.80053550e-01] [0.00000000e+00 5.00000000e-01 3.30053550e-01] [5.00000000e-01 0.00000000e+00 8.30053550e-01] [5.00000000e-01 0.00000000e+00 6.69946450e-01] [8.19623120e-33 5.00000000e-01 1.69946450e-01] [5.00000000e-01 5.00000000e-01 4.19946450e-01] [5.74143606e-34 0.00000000e+00 9.19946450e-01]] cellpar = Cell([[3.711945790998523, -4.6401450459371204e-37, -1.4725588644279326e-35], [1.0709570311204001e-36, 3.711945790998523, -1.4528782485525136e-18], [-1.1871236156343274e-34, -6.866473844745091e-18, 24.455145788980996]]) forces = [[-7.32052229e-31 2.01337981e-28 -7.15115641e-10] [-3.66026115e-31 2.00971955e-28 -7.15115641e-10] [-3.66026115e-31 2.01337981e-28 -7.15115641e-10] [-3.66026115e-31 2.00239903e-28 -7.15115641e-10] [-3.66026115e-31 -2.01337981e-28 7.15115641e-10] [-7.32052229e-31 -2.01429488e-28 7.15115641e-10] [-3.47137847e-45 -2.00788942e-28 7.15115641e-10] [-2.74519586e-31 -2.00788942e-28 7.15115641e-10] [-4.65336655e-45 -2.69522660e-28 9.58609161e-10] [-4.65336655e-45 -2.66594452e-28 9.58609161e-10] [-4.65336655e-45 -2.69522660e-28 9.58609161e-10] [-4.65336655e-45 -2.68790608e-28 9.58609161e-10] [-3.66026115e-31 2.67326504e-28 -9.58609161e-10] [-3.66026115e-31 2.72450869e-28 -9.58609161e-10] [-1.46410446e-30 2.68790608e-28 -9.58609161e-10] [-1.09807834e-30 2.69156634e-28 -9.58609161e-10] [-1.83013057e-31 -9.74086107e-29 3.49530818e-10] [-3.66026115e-31 -9.77746368e-29 3.49530818e-10] [-3.66026115e-31 -9.83236760e-29 3.49530818e-10] [-7.32052229e-31 -9.83236760e-29 3.49530818e-10] [ 3.66026115e-31 9.88727152e-29 -3.49530818e-10] [ 1.69672384e-45 9.81406629e-29 -3.49530818e-10] [ 3.66026115e-31 9.85066890e-29 -3.49530818e-10] [ 7.32052229e-31 9.75916238e-29 -3.49530818e-10]] stress = [ 1.03991628e-11 1.03991628e-11 7.02166800e-11 5.13593061e-26 -1.47441199e-44 -1.07850540e-59] energy per atom = -14.790765973715756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0