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 09:47:28 -311.043032 12.0736 BFGS: 1 09:47:28 -312.842355 11.9006 BFGS: 2 09:47:28 -314.625876 11.7259 BFGS: 3 09:47:28 -316.415452 11.5444 BFGS: 4 09:47:28 -318.217807 11.3526 BFGS: 5 09:47:28 -320.030844 11.1507 BFGS: 6 09:47:28 -321.856800 10.9376 BFGS: 7 09:47:28 -323.697488 10.7125 BFGS: 8 09:47:28 -325.554139 10.4742 BFGS: 9 09:47:28 -327.427124 10.2217 BFGS: 10 09:47:28 -329.315991 9.9751 BFGS: 11 09:47:28 -331.218963 9.7109 BFGS: 12 09:47:28 -333.132422 9.4094 BFGS: 13 09:47:28 -335.049772 9.0933 BFGS: 14 09:47:28 -336.964146 8.7676 BFGS: 15 09:47:28 -338.863642 8.4106 BFGS: 16 09:47:28 -340.735810 8.0306 BFGS: 17 09:47:28 -342.567937 7.6163 BFGS: 18 09:47:28 -344.333903 7.1726 BFGS: 19 09:47:28 -346.009758 6.6962 BFGS: 20 09:47:28 -347.570420 6.2072 BFGS: 21 09:47:28 -348.984240 5.6604 BFGS: 22 09:47:28 -350.228097 5.0767 BFGS: 23 09:47:28 -351.280284 4.4595 BFGS: 24 09:47:28 -352.126881 3.8123 BFGS: 25 09:47:28 -352.765842 3.1489 BFGS: 26 09:47:28 -353.211338 2.4863 BFGS: 27 09:47:28 -353.497347 1.8474 BFGS: 28 09:47:28 -353.677549 1.6583 BFGS: 29 09:47:28 -353.814381 2.0739 BFGS: 30 09:47:28 -353.940153 2.2981 BFGS: 31 09:47:28 -354.057359 2.3819 BFGS: 32 09:47:28 -354.171109 2.3817 BFGS: 33 09:47:28 -354.280460 2.3253 BFGS: 34 09:47:28 -354.383359 2.2277 BFGS: 35 09:47:28 -354.477661 2.1108 BFGS: 36 09:47:28 -354.561755 1.9620 BFGS: 37 09:47:28 -354.634589 1.7951 BFGS: 38 09:47:28 -354.695608 1.6130 BFGS: 39 09:47:28 -354.744734 1.4196 BFGS: 40 09:47:28 -354.782599 1.2153 BFGS: 41 09:47:28 -354.810448 1.0045 BFGS: 42 09:47:28 -354.830734 0.7853 BFGS: 43 09:47:29 -354.847156 0.6777 BFGS: 44 09:47:29 -354.864518 0.6362 BFGS: 45 09:47:29 -354.886140 0.6811 BFGS: 46 09:47:29 -354.913977 0.6569 BFGS: 47 09:47:29 -354.946022 0.5295 BFGS: 48 09:47:29 -354.973497 0.2139 BFGS: 49 09:47:29 -354.977303 0.1138 BFGS: 50 09:47:29 -354.978307 0.0265 BFGS: 51 09:47:29 -354.978380 0.0051 BFGS: 52 09:47:29 -354.978382 0.0037 BFGS: 53 09:47:29 -354.978383 0.0007 BFGS: 54 09:47:29 -354.978383 0.0004 BFGS: 55 09:47:29 -354.978383 0.0001 BFGS: 56 09:47:29 -354.978383 0.0000 BFGS: 57 09:47:29 -354.978383 0.0000 BFGS: 58 09:47:29 -354.978383 0.0000 Minimization converged after 58 steps. Maximum force component: 9.586789373223174e-10 eV/Angstrom Maximum stress component: 7.022557879351503e-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 1.66030868e-33 2.49970510e-01] [5.00000000e-01 5.00000000e-01 7.49970510e-01] [0.00000000e+00 5.00000000e-01 4.99970510e-01] [5.00000000e-01 8.63360514e-32 9.99970510e-01] [5.00000000e-01 2.98855563e-32 5.00029490e-01] [0.00000000e+00 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 2.98855563e-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] [0.00000000e+00 5.00000000e-01 8.12152545e-01] [5.00000000e-01 5.00000000e-01 6.21525450e-02] [5.60821145e-34 4.98092604e-32 5.62152545e-01] [0.00000000e+00 1.74332412e-32 8.00535495e-02] [5.00000000e-01 5.00000000e-01 5.80053550e-01] [0.00000000e+00 5.00000000e-01 3.30053550e-01] [5.00000000e-01 7.30535820e-32 8.30053550e-01] [5.00000000e-01 7.30535820e-32 6.69946450e-01] [0.00000000e+00 5.00000000e-01 1.69946450e-01] [5.00000000e-01 5.00000000e-01 4.19946450e-01] [0.00000000e+00 0.00000000e+00 9.19946450e-01]] cellpar = Cell([[3.7119457909985285, 5.6645881270811055e-37, -3.270097196881643e-39], [-7.984537039682007e-38, 3.7119457909985214, -3.3072074189559586e-17], [1.87612764603968e-38, -1.8592655006590598e-16, 24.455145788981]]) forces = [[ 1.09807834e-30 5.43770154e-27 -7.15131224e-10] [-1.09807834e-30 5.43696949e-27 -7.15131224e-10] [ 3.66026115e-31 5.43879962e-27 -7.15131224e-10] [ 1.09807834e-30 5.43513935e-27 -7.15131224e-10] [ 5.48627873e-49 -5.43770154e-27 7.15131224e-10] [-7.32052229e-31 -5.43623743e-27 7.15131224e-10] [ 3.66026115e-31 -5.43733551e-27 7.15131224e-10] [ 5.49039172e-31 -5.43532237e-27 7.15131224e-10] [ 2.19615669e-30 -7.28713965e-27 9.58678937e-10] [ 7.32052229e-31 -7.28640760e-27 9.58678937e-10] [ 7.35470593e-49 -7.28988485e-27 9.58678937e-10] [-7.32052229e-31 -7.28860376e-27 9.58678937e-10] [ 7.32052229e-31 7.28457747e-27 -9.58678937e-10] [-7.35470593e-49 7.28677362e-27 -9.58678937e-10] [ 1.46410446e-30 7.28421144e-27 -9.58678937e-10] [ 7.32052229e-31 7.28512651e-27 -9.58678937e-10] [-7.32052229e-31 -2.65436268e-27 3.49348207e-10] [-2.92820892e-30 -2.65600980e-27 3.49348207e-10] [ 7.32052229e-31 -2.65637582e-27 3.49348207e-10] [ 2.68009782e-49 -2.65637582e-27 3.49348207e-10] [-1.83013057e-30 2.65930403e-27 -3.49348207e-10] [ 7.32052229e-31 2.65161748e-27 -3.49348207e-10] [ 1.46410446e-30 2.66040211e-27 -3.49348207e-10] [ 7.32052229e-31 2.65893801e-27 -3.49348207e-10]] stress = [1.04106183e-11 1.04106183e-11 7.02255788e-11 5.70378339e-26 6.51763170e-33 5.30996008e-48] energy per atom = -14.790765973715779 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0