element(s): ['B', 'H', 'N'] AFLOW prototype label: AB8C_oP20_28_c_2c3d_a Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4505', '0.49638483', '0.49061002', '0.90086525', '0.47016755', '0.3298291', '0.18048294', '0.37928605', '0.52217884', '0.038181256', '0.080027915', '0.12281339', '0.044577064', '0.061180554', '0.84012312', '0.75586777', '0.63047287', '0.41477044', '0.44947434'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0.25 0.47016755 0.3298291 ] [0.25 0.18048294 0.37928605] [0.25 0.52217884 0.03818126] [0.08002792 0.12281339 0.04457706] [0.06118055 0.84012312 0.75586777] [0.63047287 0.41477044 0.44947434] [0. 0. 0.90086525]] spacegroup = 28 cell = [[8.4505, 0, 0], [0, 4.1947, 0], [0, 0, 4.1459]] ========================================= Step Time Energy fmax BFGS: 0 11:04:26 -54.828953 8.5356 BFGS: 1 11:04:26 -57.216673 5.3275 BFGS: 2 11:04:26 -58.579370 2.4215 BFGS: 3 11:04:26 -58.467879 6.6321 BFGS: 4 11:04:26 -58.747297 1.4970 BFGS: 5 11:04:26 -58.798146 0.8116 BFGS: 6 11:04:27 -58.815715 0.6747 BFGS: 7 11:04:27 -58.820933 0.1256 BFGS: 8 11:04:27 -58.822559 0.1220 BFGS: 9 11:04:27 -58.827986 0.1924 BFGS: 10 11:04:27 -58.840852 0.3403 BFGS: 11 11:04:28 -58.857971 0.2992 BFGS: 12 11:04:28 -58.877237 0.2952 BFGS: 13 11:04:28 -58.887990 0.2188 BFGS: 14 11:04:28 -58.893946 0.1857 BFGS: 15 11:04:28 -58.900794 0.1954 BFGS: 16 11:04:29 -58.905117 0.2013 BFGS: 17 11:04:29 -58.911373 0.2809 BFGS: 18 11:04:29 -58.917732 0.2269 BFGS: 19 11:04:30 -58.921377 0.1034 BFGS: 20 11:04:30 -58.922293 0.0610 BFGS: 21 11:04:31 -58.922731 0.0548 BFGS: 22 11:04:31 -58.923253 0.0661 BFGS: 23 11:04:31 -58.924426 0.1492 BFGS: 24 11:04:31 -58.926677 0.2165 BFGS: 25 11:04:32 -58.929923 0.2182 BFGS: 26 11:04:32 -58.932857 0.1707 BFGS: 27 11:04:32 -58.934336 0.0728 BFGS: 28 11:04:33 -58.934921 0.0625 BFGS: 29 11:04:33 -58.935401 0.0765 BFGS: 30 11:04:33 -58.936288 0.1031 BFGS: 31 11:04:33 -58.937389 0.0826 BFGS: 32 11:04:33 -58.938749 0.0992 BFGS: 33 11:04:33 -58.940179 0.0879 BFGS: 34 11:04:33 -58.941477 0.1275 BFGS: 35 11:04:34 -58.942369 0.0988 BFGS: 36 11:04:34 -58.942802 0.0473 BFGS: 37 11:04:34 -58.942998 0.0329 BFGS: 38 11:04:35 -58.943164 0.0434 BFGS: 39 11:04:35 -58.943485 0.0757 BFGS: 40 11:04:35 -58.944243 0.1004 BFGS: 41 11:04:35 -58.944954 0.0873 BFGS: 42 11:04:36 -58.945583 0.0454 BFGS: 43 11:04:36 -58.946034 0.0477 BFGS: 44 11:04:36 -58.946592 0.0637 BFGS: 45 11:04:37 -58.947481 0.1178 BFGS: 46 11:04:37 -58.949174 0.1740 BFGS: 47 11:04:37 -58.951772 0.2095 BFGS: 48 11:04:37 -58.954584 0.2195 BFGS: 49 11:04:37 -58.957634 0.2297 BFGS: 50 11:04:38 -58.960800 0.2529 BFGS: 51 11:04:38 -58.963970 0.2647 BFGS: 52 11:04:38 -58.967029 0.2683 BFGS: 53 11:04:39 -58.969952 0.2649 BFGS: 54 11:04:39 -58.972711 0.2578 BFGS: 55 11:04:39 -58.975345 0.2444 BFGS: 56 11:04:40 -58.977761 0.2360 BFGS: 57 11:04:40 -58.980246 0.1989 BFGS: 58 11:04:41 -58.981964 0.2346 BFGS: 59 11:04:41 -58.984188 0.1929 BFGS: 60 11:04:41 -58.985949 0.1880 BFGS: 61 11:04:42 -58.987733 0.1616 BFGS: 62 11:04:42 -58.989270 0.1461 BFGS: 63 11:04:43 -58.990724 0.1159 BFGS: 64 11:04:43 -58.991869 0.1021 BFGS: 65 11:04:43 -58.992944 0.0552 BFGS: 66 11:04:44 -58.993485 0.0714 BFGS: 67 11:04:44 -58.994058 0.0138 BFGS: 68 11:04:45 -58.994082 0.0197 BFGS: 69 11:04:45 -58.994128 0.0091 BFGS: 70 11:04:46 -58.994166 0.0129 BFGS: 71 11:04:46 -58.994242 0.0311 BFGS: 72 11:04:46 -58.994402 0.0562 BFGS: 73 11:04:47 -58.994762 0.0877 BFGS: 74 11:04:47 -58.995632 0.1108 BFGS: 75 11:04:48 -58.996815 0.0630 BFGS: 76 11:04:48 -58.998119 0.0760 BFGS: 77 11:04:49 -58.999515 0.0774 BFGS: 78 11:04:49 -59.000995 0.0549 BFGS: 79 11:04:50 -59.000986 0.1087 BFGS: 80 11:04:50 -59.001559 0.0254 BFGS: 81 11:04:51 -59.001661 0.0286 BFGS: 82 11:04:51 -59.001736 0.0164 BFGS: 83 11:04:52 -59.001788 0.0168 BFGS: 84 11:04:52 -59.001799 0.0169 BFGS: 85 11:04:53 -59.001854 0.0162 BFGS: 86 11:04:53 -59.001919 0.0174 BFGS: 87 11:04:54 -59.002030 0.0289 BFGS: 88 11:04:54 -59.002138 0.0322 BFGS: 89 11:04:54 -59.002227 0.0392 BFGS: 90 11:04:55 -59.002416 0.0481 BFGS: 91 11:04:55 -59.002708 0.0637 BFGS: 92 11:04:56 -59.003403 0.0787 BFGS: 93 11:04:56 -59.004245 0.0787 BFGS: 94 11:04:57 -59.005075 0.0733 BFGS: 95 11:04:57 -59.006057 0.0691 BFGS: 96 11:04:57 -59.006806 0.0352 BFGS: 97 11:04:58 -59.006953 0.0217 BFGS: 98 11:04:58 -59.007004 0.0203 BFGS: 99 11:04:59 -59.007023 0.0219 BFGS: 100 11:05:00 -59.007076 0.0141 BFGS: 101 11:05:00 -59.007118 0.0325 BFGS: 102 11:05:01 -59.007258 0.0447 BFGS: 103 11:05:01 -59.007805 0.0799 BFGS: 104 11:05:02 -59.008656 0.1387 BFGS: 105 11:05:02 -59.009925 0.1733 BFGS: 106 11:05:03 -59.011526 0.1362 BFGS: 107 11:05:03 -59.011296 0.1724 BFGS: 108 11:05:04 -59.012836 0.0536 BFGS: 109 11:05:04 -59.012707 0.0553 BFGS: 110 11:05:05 -59.013096 0.0121 BFGS: 111 11:05:06 -59.013102 0.0102 BFGS: 112 11:05:06 -59.013116 0.0068 BFGS: 113 11:05:07 -59.013119 0.0023 BFGS: 114 11:05:07 -59.013118 0.0014 BFGS: 115 11:05:08 -59.013116 0.0007 BFGS: 116 11:05:08 -59.013115 0.0006 BFGS: 117 11:05:09 -59.013115 0.0004 BFGS: 118 11:05:09 -59.013115 0.0004 BFGS: 119 11:05:10 -59.013115 0.0004 BFGS: 120 11:05:10 -59.013116 0.0006 BFGS: 121 11:05:11 -59.013117 0.0010 BFGS: 122 11:05:11 -59.013118 0.0017 BFGS: 123 11:05:11 -59.013119 0.0027 BFGS: 124 11:05:12 -59.013122 0.0040 BFGS: 125 11:05:13 -59.013125 0.0053 BFGS: 126 11:05:13 -59.013127 0.0059 BFGS: 127 11:05:13 -59.013127 0.0042 BFGS: 128 11:05:14 -59.013124 0.0014 BFGS: 129 11:05:14 -59.013123 0.0001 BFGS: 130 11:05:14 -59.013123 0.0000 BFGS: 131 11:05:14 -59.013123 0.0000 BFGS: 132 11:05:15 -59.013123 0.0000 BFGS: 133 11:05:15 -59.013123 0.0000 BFGS: 134 11:05:16 -59.013123 0.0000 BFGS: 135 11:05:16 -59.013123 0.0000 Minimization converged after 135 steps. Maximum force component: 7.60550441872074e-09 eV/Angstrom Maximum stress component: 2.3044908543298562e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.25 0.38135302 0.31633385] [0.75 0.61864698 0.31633385] [0.25 0.06563063 0.33172138] [0.75 0.93436937 0.33172138] [0.25 0.47999794 0.01386562] [0.75 0.52000206 0.01386562] [0.02967287 0.18103354 0.04791454] [0.97032713 0.81896646 0.04791454] [0.52967287 0.81896646 0.04791454] [0.47032713 0.18103354 0.04791454] [0.09189865 0.93968985 0.77443537] [0.90810135 0.06031015 0.77443537] [0.59189865 0.06031015 0.77443537] [0.40810135 0.93968985 0.77443537] [0.61965729 0.50551833 0.46573646] [0.38034271 0.49448167 0.46573646] [0.11965729 0.49448167 0.46573646] [0.88034271 0.50551833 0.46573646] [0. 1. 0.90990641] [0.5 1. 0.90990641]] cellpar = Cell([7.8922111700602775, 3.9387330250885384, 3.907980004886167]) forces = [[ 0.00000000e+00 3.19700531e-09 -6.35693348e-09] [ 0.00000000e+00 -3.19700531e-09 -6.35693348e-09] [ 0.00000000e+00 -7.60550442e-09 2.15560638e-09] [ 0.00000000e+00 7.60550442e-09 2.15560638e-09] [-3.98454838e-28 1.70528598e-09 -1.03343282e-10] [ 3.98454838e-28 -1.70528598e-09 -1.03343282e-10] [ 2.66131229e-09 -8.80732228e-10 4.57683393e-10] [-2.66131229e-09 8.80732228e-10 4.57683393e-10] [ 2.66131229e-09 8.80732228e-10 4.57683393e-10] [-2.66131229e-09 -8.80732228e-10 4.57683393e-10] [-6.45364637e-09 5.54384015e-09 1.14245028e-10] [ 6.45364637e-09 -5.54384015e-09 1.14245028e-10] [-6.45364637e-09 -5.54384015e-09 1.14245028e-10] [ 6.45364637e-09 5.54384015e-09 1.14245028e-10] [-1.92588579e-09 -1.01515393e-09 2.47439890e-09] [ 1.92588579e-09 1.01515393e-09 2.47439890e-09] [-1.92588579e-09 1.01515393e-09 2.47439890e-09] [ 1.92588579e-09 -1.01515393e-09 2.47439890e-09] [ 0.00000000e+00 0.00000000e+00 -1.78798880e-09] [ 0.00000000e+00 0.00000000e+00 -1.78798880e-09]] stress = [-4.68775092e-11 -2.30449085e-10 -1.22263744e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.9395202329291323 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0