element(s): ['B'] AFLOW prototype label: A_oP28_58_3g2h Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0403', '1.1128306', '1.3731722', '0.85200534', '0.22879577', '0.33564542', '0.50803884', '0.67015317', '0.97939715', '0.15280966', '0.59256829', '0.79091291', '0.83940182', '0.71887849', '0.87435176'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0.85200534 0.22879577 0. ] [0.33564542 0.50803884 0. ] [0.67015317 0.97939715 0. ] [0.15280966 0.59256829 0.79091291] [0.83940182 0.71887849 0.87435176]] spacegroup = 58 cell = [[5.0403, 0, 0], [0, 5.609, 0], [0, 0, 6.9212]] ========================================= Step Time Energy fmax BFGS: 0 16:11:43 -190.164458 4.117869 BFGS: 1 16:11:43 -191.825763 5.150359 BFGS: 2 16:11:44 -193.354095 4.702589 BFGS: 3 16:11:44 -194.189928 3.346697 BFGS: 4 16:11:44 -194.658823 2.242579 BFGS: 5 16:11:44 -194.910014 1.824089 BFGS: 6 16:11:44 -195.111399 1.363140 BFGS: 7 16:11:44 -195.281086 0.937063 BFGS: 8 16:11:44 -195.461393 1.294187 BFGS: 9 16:11:44 -195.647697 1.599162 BFGS: 10 16:11:44 -195.847691 1.366790 BFGS: 11 16:11:44 -195.995909 1.241880 BFGS: 12 16:11:44 -196.134502 0.931542 BFGS: 13 16:11:44 -196.246285 0.830543 BFGS: 14 16:11:44 -196.344770 0.784610 BFGS: 15 16:11:45 -196.427693 0.680427 BFGS: 16 16:11:45 -196.497438 0.525515 BFGS: 17 16:11:45 -196.550435 0.373558 BFGS: 18 16:11:45 -196.587464 0.326738 BFGS: 19 16:11:45 -196.605312 0.347104 BFGS: 20 16:11:46 -196.632296 0.309721 BFGS: 21 16:11:46 -196.648072 0.331693 BFGS: 22 16:11:47 -196.660663 0.274792 BFGS: 23 16:11:47 -196.673554 0.285910 BFGS: 24 16:11:48 -196.688019 0.308050 BFGS: 25 16:11:48 -196.702306 0.293800 BFGS: 26 16:11:49 -196.717509 0.270578 BFGS: 27 16:11:49 -196.733912 0.278741 BFGS: 28 16:11:49 -196.751020 0.285845 BFGS: 29 16:11:50 -196.768303 0.285950 BFGS: 30 16:11:50 -196.785272 0.278731 BFGS: 31 16:11:51 -196.801569 0.266636 BFGS: 32 16:11:51 -196.816564 0.248904 BFGS: 33 16:11:51 -196.830699 0.222129 BFGS: 34 16:11:52 -196.843554 0.200701 BFGS: 35 16:11:52 -196.855019 0.174670 BFGS: 36 16:11:53 -196.865126 0.150359 BFGS: 37 16:11:53 -196.873871 0.137009 BFGS: 38 16:11:54 -196.881351 0.123498 BFGS: 39 16:11:54 -196.887721 0.113863 BFGS: 40 16:11:55 -196.893339 0.133326 BFGS: 41 16:11:55 -196.898805 0.136761 BFGS: 42 16:11:56 -196.903443 0.117083 BFGS: 43 16:11:56 -196.908767 0.081460 BFGS: 44 16:11:57 -196.910886 0.056840 BFGS: 45 16:11:57 -196.911750 0.049330 BFGS: 46 16:11:58 -196.912301 0.042089 BFGS: 47 16:11:58 -196.912831 0.046799 BFGS: 48 16:11:58 -196.913222 0.041817 BFGS: 49 16:11:59 -196.913607 0.049018 BFGS: 50 16:11:59 -196.914207 0.048032 BFGS: 51 16:11:59 -196.915190 0.059015 BFGS: 52 16:12:00 -196.916468 0.061045 BFGS: 53 16:12:00 -196.917699 0.078848 BFGS: 54 16:12:00 -196.918902 0.071991 BFGS: 55 16:12:01 -196.920393 0.057519 BFGS: 56 16:12:01 -196.922500 0.054951 BFGS: 57 16:12:01 -196.924522 0.073181 BFGS: 58 16:12:02 -196.925758 0.041468 BFGS: 59 16:12:02 -196.926312 0.056301 BFGS: 60 16:12:03 -196.926689 0.044713 BFGS: 61 16:12:03 -196.927015 0.031170 BFGS: 62 16:12:03 -196.927251 0.023753 BFGS: 63 16:12:04 -196.927357 0.024559 BFGS: 64 16:12:04 -196.927450 0.025232 BFGS: 65 16:12:05 -196.927674 0.023904 BFGS: 66 16:12:05 -196.928018 0.034831 BFGS: 67 16:12:05 -196.928480 0.043811 BFGS: 68 16:12:06 -196.928934 0.041013 BFGS: 69 16:12:06 -196.929380 0.030613 BFGS: 70 16:12:06 -196.929879 0.034201 BFGS: 71 16:12:07 -196.930353 0.028980 BFGS: 72 16:12:07 -196.930605 0.013550 BFGS: 73 16:12:08 -196.930671 0.007699 BFGS: 74 16:12:08 -196.930683 0.004305 BFGS: 75 16:12:09 -196.930688 0.002112 BFGS: 76 16:12:09 -196.930689 0.000733 BFGS: 77 16:12:09 -196.930689 0.000171 BFGS: 78 16:12:10 -196.930689 0.000033 BFGS: 79 16:12:10 -196.930689 0.000014 BFGS: 80 16:12:10 -196.930689 0.000003 BFGS: 81 16:12:11 -196.930689 0.000001 BFGS: 82 16:12:11 -196.930689 0.000000 BFGS: 83 16:12:12 -196.930689 0.000000 BFGS: 84 16:12:12 -196.930689 0.000000 BFGS: 85 16:12:12 -196.930689 0.000000 Minimization converged after 85 steps. Maximum force component: 5.8187160439149016e-09 eV/Angstrom Maximum stress component: 6.099693662620131e-10 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'] basis = [[8.48830482e-01 2.18331147e-01 0.00000000e+00] [1.51169518e-01 7.81668853e-01 0.00000000e+00] [6.51169518e-01 7.18331147e-01 5.00000000e-01] [3.48830482e-01 2.81668853e-01 5.00000000e-01] [3.29299979e-01 5.08531539e-01 0.00000000e+00] [6.70700021e-01 4.91468461e-01 0.00000000e+00] [1.70700021e-01 8.53153891e-03 5.00000000e-01] [8.29299979e-01 9.91468461e-01 5.00000000e-01] [6.63271008e-01 9.50271889e-01 7.28806498e-37] [3.36728992e-01 4.97281107e-02 4.47164250e-37] [8.36728992e-01 4.50271889e-01 5.00000000e-01] [1.63271008e-01 5.49728111e-01 5.00000000e-01] [1.47614386e-01 5.85482807e-01 7.76257275e-01] [8.52385614e-01 4.14517193e-01 7.76257275e-01] [3.52385614e-01 8.54828072e-02 7.23742725e-01] [6.47614386e-01 9.14517193e-01 7.23742725e-01] [8.52385614e-01 4.14517193e-01 2.23742725e-01] [1.47614386e-01 5.85482807e-01 2.23742725e-01] [6.47614386e-01 9.14517193e-01 2.76257275e-01] [3.52385614e-01 8.54828072e-02 2.76257275e-01] [8.53365609e-01 7.25356596e-01 8.66240914e-01] [1.46634391e-01 2.74643404e-01 8.66240914e-01] [6.46634391e-01 2.25356596e-01 6.33759086e-01] [3.53365609e-01 7.74643404e-01 6.33759086e-01] [1.46634391e-01 2.74643404e-01 1.33759086e-01] [8.53365609e-01 7.25356596e-01 1.33759086e-01] [3.53365609e-01 7.74643404e-01 3.66240914e-01] [6.46634391e-01 2.25356596e-01 3.66240914e-01]] cellpar = Cell([[5.161715143296338, 2.1793882846782072e-36, 0.0], [-2.504359124724757e-35, 5.4690379888994665, 0.0], [0.0, 0.0, 6.480175601978573]]) forces = [[-3.55017549e-10 5.81871604e-09 0.00000000e+00] [ 3.55017549e-10 -5.81871604e-09 0.00000000e+00] [ 3.55017549e-10 5.81871604e-09 0.00000000e+00] [-3.55017549e-10 -5.81871604e-09 0.00000000e+00] [-3.10601934e-09 4.17138137e-09 9.98429139e-33] [ 3.10601934e-09 -4.17138137e-09 0.00000000e+00] [ 3.10601934e-09 4.17138137e-09 0.00000000e+00] [-3.10601934e-09 -4.17138137e-09 0.00000000e+00] [ 5.44678328e-10 3.99868171e-09 0.00000000e+00] [-5.44678328e-10 -3.99868171e-09 0.00000000e+00] [-5.44678328e-10 3.99868171e-09 0.00000000e+00] [ 5.44678328e-10 -3.99868171e-09 0.00000000e+00] [ 3.02787864e-09 2.03964258e-09 4.66166408e-09] [-3.02787864e-09 -2.03964258e-09 4.66166408e-09] [-3.02787864e-09 2.03964258e-09 -4.66166408e-09] [ 3.02787864e-09 -2.03964258e-09 -4.66166408e-09] [-3.02787864e-09 -2.03964258e-09 -4.66166408e-09] [ 3.02787864e-09 2.03964258e-09 -4.66166408e-09] [ 3.02787864e-09 -2.03964258e-09 4.66166408e-09] [-3.02787864e-09 2.03964258e-09 4.66166408e-09] [-1.14897889e-11 8.61085062e-10 3.94719412e-09] [ 1.14897889e-11 -8.61085062e-10 3.94719412e-09] [ 1.14897889e-11 8.61085062e-10 -3.94719412e-09] [-1.14897889e-11 -8.61085062e-10 -3.94719412e-09] [ 1.14897889e-11 -8.61085062e-10 -3.94719412e-09] [-1.14897889e-11 8.61085062e-10 -3.94719412e-09] [-1.14897889e-11 -8.61085062e-10 3.94719412e-09] [ 1.14897889e-11 8.61085062e-10 3.94719412e-09]] stress = [6.09969366e-10 4.82961053e-10 5.92234592e-10 0.00000000e+00 0.00000000e+00 3.17481683e-46] energy per atom = -6.88197253452103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0