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 17:02:27 -190.164458 4.1179 BFGS: 1 17:02:27 -191.825763 5.1504 BFGS: 2 17:02:27 -193.354095 4.7026 BFGS: 3 17:02:27 -194.189928 3.3467 BFGS: 4 17:02:27 -194.658823 2.2426 BFGS: 5 17:02:27 -194.910014 1.8241 BFGS: 6 17:02:27 -195.111399 1.3631 BFGS: 7 17:02:27 -195.281086 0.9371 BFGS: 8 17:02:28 -195.461393 1.2942 BFGS: 9 17:02:28 -195.647697 1.5992 BFGS: 10 17:02:28 -195.847691 1.3668 BFGS: 11 17:02:28 -195.995909 1.2419 BFGS: 12 17:02:28 -196.134502 0.9315 BFGS: 13 17:02:28 -196.246285 0.8305 BFGS: 14 17:02:28 -196.344770 0.7846 BFGS: 15 17:02:28 -196.427693 0.6804 BFGS: 16 17:02:28 -196.497438 0.5255 BFGS: 17 17:02:28 -196.550435 0.3736 BFGS: 18 17:02:28 -196.587464 0.3267 BFGS: 19 17:02:28 -196.605312 0.3471 BFGS: 20 17:02:29 -196.632296 0.3097 BFGS: 21 17:02:29 -196.648072 0.3317 BFGS: 22 17:02:29 -196.660663 0.2748 BFGS: 23 17:02:29 -196.673554 0.2859 BFGS: 24 17:02:29 -196.688019 0.3080 BFGS: 25 17:02:29 -196.702306 0.2938 BFGS: 26 17:02:29 -196.717509 0.2706 BFGS: 27 17:02:29 -196.733912 0.2787 BFGS: 28 17:02:29 -196.751020 0.2858 BFGS: 29 17:02:30 -196.768303 0.2860 BFGS: 30 17:02:30 -196.785272 0.2787 BFGS: 31 17:02:30 -196.801569 0.2666 BFGS: 32 17:02:30 -196.816564 0.2489 BFGS: 33 17:02:31 -196.830699 0.2221 BFGS: 34 17:02:31 -196.843554 0.2007 BFGS: 35 17:02:31 -196.855019 0.1747 BFGS: 36 17:02:31 -196.865126 0.1504 BFGS: 37 17:02:31 -196.873871 0.1370 BFGS: 38 17:02:31 -196.881351 0.1235 BFGS: 39 17:02:31 -196.887721 0.1139 BFGS: 40 17:02:32 -196.893339 0.1333 BFGS: 41 17:02:32 -196.898805 0.1368 BFGS: 42 17:02:32 -196.903443 0.1171 BFGS: 43 17:02:32 -196.908767 0.0815 BFGS: 44 17:02:32 -196.910886 0.0568 BFGS: 45 17:02:32 -196.911750 0.0493 BFGS: 46 17:02:32 -196.912301 0.0421 BFGS: 47 17:02:32 -196.912831 0.0468 BFGS: 48 17:02:32 -196.913222 0.0418 BFGS: 49 17:02:32 -196.913607 0.0490 BFGS: 50 17:02:33 -196.914207 0.0480 BFGS: 51 17:02:33 -196.915190 0.0590 BFGS: 52 17:02:33 -196.916468 0.0610 BFGS: 53 17:02:33 -196.917699 0.0788 BFGS: 54 17:02:33 -196.918902 0.0720 BFGS: 55 17:02:33 -196.920393 0.0575 BFGS: 56 17:02:33 -196.922500 0.0550 BFGS: 57 17:02:33 -196.924522 0.0732 BFGS: 58 17:02:34 -196.925758 0.0415 BFGS: 59 17:02:34 -196.926312 0.0563 BFGS: 60 17:02:34 -196.926689 0.0447 BFGS: 61 17:02:34 -196.927015 0.0312 BFGS: 62 17:02:34 -196.927251 0.0238 BFGS: 63 17:02:34 -196.927357 0.0246 BFGS: 64 17:02:35 -196.927450 0.0252 BFGS: 65 17:02:35 -196.927674 0.0239 BFGS: 66 17:02:35 -196.928018 0.0348 BFGS: 67 17:02:35 -196.928480 0.0438 BFGS: 68 17:02:35 -196.928934 0.0410 BFGS: 69 17:02:35 -196.929380 0.0306 BFGS: 70 17:02:35 -196.929879 0.0342 BFGS: 71 17:02:35 -196.930353 0.0290 BFGS: 72 17:02:35 -196.930605 0.0136 BFGS: 73 17:02:35 -196.930671 0.0077 BFGS: 74 17:02:35 -196.930683 0.0043 BFGS: 75 17:02:35 -196.930688 0.0021 BFGS: 76 17:02:35 -196.930689 0.0007 BFGS: 77 17:02:36 -196.930689 0.0002 BFGS: 78 17:02:36 -196.930689 0.0000 BFGS: 79 17:02:36 -196.930689 0.0000 BFGS: 80 17:02:36 -196.930689 0.0000 BFGS: 81 17:02:36 -196.930689 0.0000 BFGS: 82 17:02:36 -196.930689 0.0000 BFGS: 83 17:02:36 -196.930689 0.0000 BFGS: 84 17:02:36 -196.930689 0.0000 BFGS: 85 17:02:36 -196.930689 0.0000 Minimization converged after 85 steps. Maximum force component: 5.818706240985676e-09 eV/Angstrom Maximum stress component: 6.099834605431781e-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 1.31655238e-35] [1.70700021e-01 8.53153891e-03 5.00000000e-01] [8.29299979e-01 9.91468461e-01 5.00000000e-01] [6.63271008e-01 9.50271889e-01 0.00000000e+00] [3.36728992e-01 4.97281107e-02 0.00000000e+00] [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([[5.16171514329634, -4.9396536550542585e-36, 0.0], [-1.54165499838722e-35, 5.469037988899466, 0.0], [0.0, 0.0, 6.480175601978572]]) forces = [[-3.55054287e-10 5.81870624e-09 0.00000000e+00] [ 3.55054287e-10 -5.81870624e-09 0.00000000e+00] [ 3.55054287e-10 5.81870624e-09 0.00000000e+00] [-3.55054287e-10 -5.81870624e-09 0.00000000e+00] [-3.10605131e-09 4.17138542e-09 1.99685828e-32] [ 3.10605131e-09 -4.17138542e-09 0.00000000e+00] [ 3.10605131e-09 4.17138542e-09 0.00000000e+00] [-3.10605131e-09 -4.17138542e-09 0.00000000e+00] [ 5.44660361e-10 3.99869093e-09 0.00000000e+00] [-5.44660361e-10 -3.99869093e-09 0.00000000e+00] [-5.44660361e-10 3.99869093e-09 0.00000000e+00] [ 5.44660361e-10 -3.99869093e-09 0.00000000e+00] [ 3.02787553e-09 2.03963972e-09 4.66159880e-09] [-3.02787553e-09 -2.03963972e-09 4.66159880e-09] [-3.02787553e-09 2.03963972e-09 -4.66159880e-09] [ 3.02787553e-09 -2.03963972e-09 -4.66159880e-09] [-3.02787553e-09 -2.03963972e-09 -4.66159880e-09] [ 3.02787553e-09 2.03963972e-09 -4.66159880e-09] [ 3.02787553e-09 -2.03963972e-09 4.66159880e-09] [-3.02787553e-09 2.03963972e-09 4.66159880e-09] [-1.15202582e-11 8.61142090e-10 3.94727756e-09] [ 1.15202582e-11 -8.61142090e-10 3.94727756e-09] [ 1.15202582e-11 8.61142090e-10 -3.94727756e-09] [-1.15202582e-11 -8.61142090e-10 -3.94727756e-09] [ 1.15202582e-11 -8.61142090e-10 -3.94727756e-09] [-1.15202582e-11 8.61142090e-10 -3.94727756e-09] [-1.15202582e-11 -8.61142090e-10 3.94727756e-09] [ 1.15202582e-11 8.61142090e-10 3.94727756e-09]] stress = [ 6.09983461e-10 4.82974696e-10 5.92250155e-10 0.00000000e+00 0.00000000e+00 -5.58888863e-32] energy per atom = -6.881972534521032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0