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 11:16:42 -789.938453 15.503318 BFGS: 1 11:16:43 -799.930661 15.587620 BFGS: 2 11:16:44 -802.912297 15.445829 BFGS: 3 11:16:44 -805.504709 15.318909 BFGS: 4 11:16:45 -807.946860 15.200498 BFGS: 5 11:16:46 -810.307278 15.087251 BFGS: 6 11:16:46 -812.614586 14.977214 BFGS: 7 11:16:47 -814.883229 14.869097 BFGS: 8 11:16:47 -817.121355 14.761962 BFGS: 9 11:16:48 -819.333879 14.655075 BFGS: 10 11:16:48 -821.523877 14.547824 BFGS: 11 11:16:49 -823.693297 14.439683 BFGS: 12 11:16:50 -825.843354 14.330188 BFGS: 13 11:16:50 -827.974766 14.218921 BFGS: 14 11:16:50 -830.087903 14.105507 BFGS: 15 11:16:51 -832.182883 13.989607 BFGS: 16 11:16:51 -834.259643 13.870915 BFGS: 17 11:16:52 -836.317983 13.749157 BFGS: 18 11:16:52 -838.357598 13.624088 BFGS: 19 11:16:53 -840.378103 13.495488 BFGS: 20 11:16:53 -842.379053 13.363160 BFGS: 21 11:16:54 -844.359949 13.226928 BFGS: 22 11:16:54 -846.320254 13.086636 BFGS: 23 11:16:55 -848.259393 12.942140 BFGS: 24 11:16:55 -850.178684 12.826691 BFGS: 25 11:16:56 -852.078651 12.673632 BFGS: 26 11:16:56 -853.955599 12.516015 BFGS: 27 11:16:57 -855.808854 12.353734 BFGS: 28 11:16:57 -857.637724 12.186691 BFGS: 29 11:16:58 -859.441555 12.016677 BFGS: 30 11:16:58 -861.219781 11.839841 BFGS: 31 11:16:59 -862.971440 11.657961 BFGS: 32 11:16:59 -864.695770 11.470946 BFGS: 33 11:17:00 -866.391994 11.278708 BFGS: 34 11:17:00 -868.059320 11.081153 BFGS: 35 11:17:01 -869.696944 10.878191 BFGS: 36 11:17:01 -871.304042 10.669729 BFGS: 37 11:17:02 -872.879781 10.455670 BFGS: 38 11:17:03 -874.423309 10.235920 BFGS: 39 11:17:03 -875.934864 10.043754 BFGS: 40 11:17:04 -877.422192 9.863402 BFGS: 41 11:17:04 -878.876593 9.626398 BFGS: 42 11:17:05 -880.295256 9.383359 BFGS: 43 11:17:05 -881.677279 9.134160 BFGS: 44 11:17:06 -883.021732 8.878676 BFGS: 45 11:17:06 -884.327667 8.616789 BFGS: 46 11:17:07 -885.594114 8.348379 BFGS: 47 11:17:08 -886.820085 8.073325 BFGS: 48 11:17:08 -888.004573 7.791507 BFGS: 49 11:17:08 -889.146550 7.502801 BFGS: 50 11:17:09 -890.244971 7.207084 BFGS: 51 11:17:10 -891.298772 6.904230 BFGS: 52 11:17:10 -892.306871 6.594108 BFGS: 53 11:17:11 -893.268162 6.276588 BFGS: 54 11:17:12 -894.181525 5.951536 BFGS: 55 11:17:12 -895.045816 5.618816 BFGS: 56 11:17:13 -895.859872 5.278289 BFGS: 57 11:17:13 -896.622508 4.929814 BFGS: 58 11:17:14 -897.332518 4.573244 BFGS: 59 11:17:14 -897.988676 4.208435 BFGS: 60 11:17:15 -898.589732 3.835234 BFGS: 61 11:17:16 -899.134413 3.453489 BFGS: 62 11:17:16 -899.621424 3.063043 BFGS: 63 11:17:17 -900.049446 2.663736 BFGS: 64 11:17:18 -900.417137 2.255405 BFGS: 65 11:17:18 -900.723129 1.837881 BFGS: 66 11:17:19 -900.966028 1.410993 BFGS: 67 11:17:19 -901.144417 0.974559 BFGS: 68 11:17:19 -901.256850 0.528390 BFGS: 69 11:17:20 -901.301850 0.072256 BFGS: 70 11:17:20 -901.302693 0.001243 BFGS: 71 11:17:21 -901.302693 0.000460 BFGS: 72 11:17:22 -901.302693 0.000105 BFGS: 73 11:17:22 -901.302693 0.000003 BFGS: 74 11:17:23 -901.302693 0.000000 BFGS: 75 11:17:23 -901.302693 0.000000 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