element(s): ['B', 'Zr'] AFLOW prototype label: A12B_cF52_225_h_b Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4061', '0.83041239'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'Zr'] representative atom coordinates = [[0. 0.33041239 0.33041239] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[7.4061, 0, 0], [0, 7.4061, 0], [0, 0, 7.4061]] ========================================= Step Time Energy fmax BFGS: 0 12:40:30 -789.938453 15.5033 BFGS: 1 12:40:31 -799.930661 15.5876 BFGS: 2 12:40:32 -802.912297 15.4458 BFGS: 3 12:40:32 -805.504709 15.3189 BFGS: 4 12:40:32 -807.946860 15.2005 BFGS: 5 12:40:32 -810.307278 15.0873 BFGS: 6 12:40:32 -812.614586 14.9772 BFGS: 7 12:40:33 -814.883229 14.8691 BFGS: 8 12:40:33 -817.121355 14.7620 BFGS: 9 12:40:33 -819.333879 14.6551 BFGS: 10 12:40:33 -821.523877 14.5478 BFGS: 11 12:40:34 -823.693297 14.4397 BFGS: 12 12:40:34 -825.843354 14.3302 BFGS: 13 12:40:35 -827.974766 14.2189 BFGS: 14 12:40:35 -830.087903 14.1055 BFGS: 15 12:40:36 -832.182883 13.9896 BFGS: 16 12:40:36 -834.259643 13.8709 BFGS: 17 12:40:37 -836.317983 13.7492 BFGS: 18 12:40:37 -838.357598 13.6241 BFGS: 19 12:40:37 -840.378103 13.4955 BFGS: 20 12:40:38 -842.379053 13.3632 BFGS: 21 12:40:38 -844.359949 13.2269 BFGS: 22 12:40:39 -846.320254 13.0866 BFGS: 23 12:40:39 -848.259393 12.9421 BFGS: 24 12:40:39 -850.178684 12.8267 BFGS: 25 12:40:39 -852.078651 12.6736 BFGS: 26 12:40:40 -853.955599 12.5160 BFGS: 27 12:40:40 -855.808854 12.3537 BFGS: 28 12:40:40 -857.637724 12.1867 BFGS: 29 12:40:40 -859.441555 12.0167 BFGS: 30 12:40:41 -861.219781 11.8398 BFGS: 31 12:40:41 -862.971440 11.6580 BFGS: 32 12:40:41 -864.695770 11.4709 BFGS: 33 12:40:42 -866.391994 11.2787 BFGS: 34 12:40:42 -868.059320 11.0812 BFGS: 35 12:40:42 -869.696944 10.8782 BFGS: 36 12:40:42 -871.304042 10.6697 BFGS: 37 12:40:43 -872.879781 10.4557 BFGS: 38 12:40:43 -874.423309 10.2359 BFGS: 39 12:40:43 -875.934864 10.0438 BFGS: 40 12:40:44 -877.422192 9.8634 BFGS: 41 12:40:44 -878.876593 9.6264 BFGS: 42 12:40:44 -880.295256 9.3834 BFGS: 43 12:40:45 -881.677279 9.1342 BFGS: 44 12:40:45 -883.021732 8.8787 BFGS: 45 12:40:45 -884.327667 8.6168 BFGS: 46 12:40:45 -885.594114 8.3484 BFGS: 47 12:40:45 -886.820085 8.0733 BFGS: 48 12:40:45 -888.004573 7.7915 BFGS: 49 12:40:45 -889.146550 7.5028 BFGS: 50 12:40:46 -890.244971 7.2071 BFGS: 51 12:40:46 -891.298772 6.9042 BFGS: 52 12:40:46 -892.306871 6.5941 BFGS: 53 12:40:46 -893.268162 6.2766 BFGS: 54 12:40:46 -894.181525 5.9515 BFGS: 55 12:40:46 -895.045816 5.6188 BFGS: 56 12:40:46 -895.859872 5.2783 BFGS: 57 12:40:46 -896.622508 4.9298 BFGS: 58 12:40:46 -897.332518 4.5732 BFGS: 59 12:40:47 -897.988676 4.2084 BFGS: 60 12:40:47 -898.589732 3.8352 BFGS: 61 12:40:47 -899.134413 3.4535 BFGS: 62 12:40:47 -899.621424 3.0630 BFGS: 63 12:40:48 -900.049446 2.6637 BFGS: 64 12:40:48 -900.417137 2.2554 BFGS: 65 12:40:48 -900.723129 1.8379 BFGS: 66 12:40:49 -900.966028 1.4110 BFGS: 67 12:40:49 -901.144417 0.9746 BFGS: 68 12:40:49 -901.256850 0.5284 BFGS: 69 12:40:49 -901.301850 0.0723 BFGS: 70 12:40:50 -901.302693 0.0012 BFGS: 71 12:40:50 -901.302693 0.0005 BFGS: 72 12:40:50 -901.302693 0.0001 BFGS: 73 12:40:50 -901.302693 0.0000 BFGS: 74 12:40:51 -901.302693 0.0000 BFGS: 75 12:40:51 -901.302693 0.0000 Minimization converged after 75 steps. Maximum force component: 2.061921951629999e-09 eV/Angstrom Maximum stress component: 1.979294693377869e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[1.19949463e-36 3.32674698e-01 3.32674698e-01] [8.25366589e-37 6.67325302e-01 3.32674698e-01] [0.00000000e+00 3.32674698e-01 6.67325302e-01] [5.58221466e-37 6.67325302e-01 6.67325302e-01] [3.32674698e-01 0.00000000e+00 3.32674698e-01] [3.32674698e-01 0.00000000e+00 6.67325302e-01] [6.67325302e-01 1.39285143e-34 3.32674698e-01] [6.67325302e-01 0.00000000e+00 6.67325302e-01] [3.32674698e-01 3.32674698e-01 3.20355829e-34] [6.67325302e-01 3.32674698e-01 2.78570286e-34] [3.32674698e-01 6.67325302e-01 6.68568686e-34] [6.67325302e-01 6.67325302e-01 3.06427315e-34] [2.54814594e-36 8.32674698e-01 8.32674698e-01] [0.00000000e+00 1.67325302e-01 8.32674698e-01] [1.09625987e-36 8.32674698e-01 1.67325302e-01] [1.14071656e-36 1.67325302e-01 1.67325302e-01] [3.32674698e-01 5.00000000e-01 8.32674698e-01] [3.32674698e-01 5.00000000e-01 1.67325302e-01] [6.67325302e-01 5.00000000e-01 8.32674698e-01] [6.67325302e-01 5.00000000e-01 1.67325302e-01] [3.32674698e-01 8.32674698e-01 5.00000000e-01] [6.67325302e-01 8.32674698e-01 5.00000000e-01] [3.32674698e-01 1.67325302e-01 5.00000000e-01] [6.67325302e-01 1.67325302e-01 5.00000000e-01] [5.00000000e-01 3.32674698e-01 8.32674698e-01] [5.00000000e-01 6.67325302e-01 8.32674698e-01] [5.00000000e-01 3.32674698e-01 1.67325302e-01] [5.00000000e-01 6.67325302e-01 1.67325302e-01] [8.32674698e-01 5.01426515e-34 8.32674698e-01] [8.32674698e-01 0.00000000e+00 1.67325302e-01] [1.67325302e-01 6.96425715e-34 8.32674698e-01] [1.67325302e-01 0.00000000e+00 1.67325302e-01] [8.32674698e-01 3.32674698e-01 5.00000000e-01] [1.67325302e-01 3.32674698e-01 5.00000000e-01] [8.32674698e-01 6.67325302e-01 5.00000000e-01] [1.67325302e-01 6.67325302e-01 5.00000000e-01] [5.00000000e-01 8.32674698e-01 3.32674698e-01] [5.00000000e-01 1.67325302e-01 3.32674698e-01] [5.00000000e-01 8.32674698e-01 6.67325302e-01] [5.00000000e-01 1.67325302e-01 6.67325302e-01] [8.32674698e-01 5.00000000e-01 3.32674698e-01] [8.32674698e-01 5.00000000e-01 6.67325302e-01] [1.67325302e-01 5.00000000e-01 3.32674698e-01] [1.67325302e-01 5.00000000e-01 6.67325302e-01] [8.32674698e-01 8.32674698e-01 7.52139772e-34] [1.67325302e-01 8.32674698e-01 1.00285303e-33] [8.32674698e-01 1.67325302e-01 0.00000000e+00] [1.67325302e-01 1.67325302e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.95872186e-49 0.00000000e+00] [2.37523312e-48 5.00000000e-01 5.57140572e-35] [1.73194081e-49 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[6.9136230302916, 3.905601567138319e-32, -3.602217653838995e-32], [5.850066503226776e-32, 6.9136230302916, -2.0074719130267106e-18], [1.4310466707678176e-33, -2.00747191302672e-18, 6.9136230302916]]) forces = [[-1.78740599e-41 -2.06192195e-09 -2.06192195e-09] [ 1.70204679e-41 2.06192195e-09 -2.06192195e-09] [ 9.08981154e-31 -2.06192195e-09 2.06192195e-09] [-9.08981154e-31 2.06192195e-09 2.06192195e-09] [-2.06192195e-09 5.98936545e-28 -2.06192195e-09] [-2.06192195e-09 -5.98709300e-28 2.06192195e-09] [ 2.06192195e-09 5.98936545e-28 -2.06192195e-09] [ 2.06192195e-09 -5.98027564e-28 2.06192195e-09] [-2.06192195e-09 -2.06192195e-09 5.99163791e-28] [ 2.06192195e-09 -2.06192195e-09 5.98482055e-28] [-2.06192195e-09 2.06192195e-09 -5.98027564e-28] [ 2.06192195e-09 2.06192195e-09 -5.99163791e-28] [-1.78740599e-41 -2.06192195e-09 -2.06192195e-09] [ 1.70204679e-41 2.06192195e-09 -2.06192195e-09] [-1.70204679e-41 -2.06192195e-09 2.06192195e-09] [ 9.08981154e-31 2.06192195e-09 2.06192195e-09] [-2.06192195e-09 5.98709300e-28 -2.06192195e-09] [-2.06192195e-09 -5.98709300e-28 2.06192195e-09] [ 2.06192195e-09 5.98709300e-28 -2.06192195e-09] [ 2.06192195e-09 -5.98709300e-28 2.06192195e-09] [-2.06192195e-09 -2.06192195e-09 5.98709300e-28] [ 2.06192195e-09 -2.06192195e-09 5.97800319e-28] [-2.06192195e-09 2.06192195e-09 -5.99618281e-28] [ 2.06192195e-09 2.06192195e-09 -5.97800319e-28] [-1.78740599e-41 -2.06192195e-09 -2.06192195e-09] [ 1.70204679e-41 2.06192195e-09 -2.06192195e-09] [ 1.13622644e-30 -2.06192195e-09 2.06192195e-09] [-2.27245288e-31 2.06192195e-09 2.06192195e-09] [-2.06192195e-09 5.98709300e-28 -2.06192195e-09] [-2.06192195e-09 -5.98936545e-28 2.06192195e-09] [ 2.06192195e-09 5.98482055e-28 -2.06192195e-09] [ 2.06192195e-09 -5.98254809e-28 2.06192195e-09] [-2.06192195e-09 -2.06192195e-09 5.99618281e-28] [ 2.06192195e-09 -2.06192195e-09 5.98709300e-28] [-2.06192195e-09 2.06192195e-09 -5.97800319e-28] [ 2.06192195e-09 2.06192195e-09 -5.98709300e-28] [-1.78740599e-41 -2.06192195e-09 -2.06192195e-09] [-4.54490577e-31 2.06192195e-09 -2.06192195e-09] [ 6.81735865e-31 -2.06192195e-09 2.06192195e-09] [ 2.27245288e-31 2.06192195e-09 2.06192195e-09] [-2.06192195e-09 5.98709300e-28 -2.06192195e-09] [-2.06192195e-09 -5.98709300e-28 2.06192195e-09] [ 2.06192195e-09 5.98709300e-28 -2.06192195e-09] [ 2.06192195e-09 -5.98709300e-28 2.06192195e-09] [-2.06192195e-09 -2.06192195e-09 5.98936545e-28] [ 2.06192195e-09 -2.06192195e-09 5.98254809e-28] [-2.06192195e-09 2.06192195e-09 -5.99391036e-28] [ 2.06192195e-09 2.06192195e-09 -5.98027564e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.97929469e-11 1.97929469e-11 1.97929469e-11 -3.99379187e-28 -3.43833197e-34 2.63054909e-50] energy per atom = -17.3327440918665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0