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 18:00:10 -54.828953 8.535574 BFGS: 1 18:00:11 -57.216673 5.327510 BFGS: 2 18:00:11 -58.579370 2.421506 BFGS: 3 18:00:11 -58.467879 6.632134 BFGS: 4 18:00:12 -58.747297 1.497043 BFGS: 5 18:00:12 -58.798146 0.811582 BFGS: 6 18:00:13 -58.815715 0.674721 BFGS: 7 18:00:14 -58.820933 0.125649 BFGS: 8 18:00:14 -58.822559 0.121976 BFGS: 9 18:00:14 -58.827986 0.192380 BFGS: 10 18:00:15 -58.840852 0.340346 BFGS: 11 18:00:15 -58.857971 0.299182 BFGS: 12 18:00:16 -58.877237 0.295156 BFGS: 13 18:00:16 -58.887990 0.218846 BFGS: 14 18:00:17 -58.893946 0.185682 BFGS: 15 18:00:17 -58.900794 0.195403 BFGS: 16 18:00:17 -58.905117 0.201289 BFGS: 17 18:00:18 -58.911373 0.280874 BFGS: 18 18:00:18 -58.917732 0.226923 BFGS: 19 18:00:19 -58.921377 0.103390 BFGS: 20 18:00:20 -58.922293 0.061013 BFGS: 21 18:00:20 -58.922731 0.054784 BFGS: 22 18:00:21 -58.923253 0.066058 BFGS: 23 18:00:22 -58.924426 0.149230 BFGS: 24 18:00:22 -58.926677 0.216504 BFGS: 25 18:00:23 -58.929923 0.218207 BFGS: 26 18:00:23 -58.932857 0.170723 BFGS: 27 18:00:24 -58.934336 0.072808 BFGS: 28 18:00:24 -58.934921 0.062495 BFGS: 29 18:00:24 -58.935401 0.076536 BFGS: 30 18:00:25 -58.936288 0.103130 BFGS: 31 18:00:25 -58.937389 0.082587 BFGS: 32 18:00:26 -58.938749 0.099240 BFGS: 33 18:00:26 -58.940179 0.087897 BFGS: 34 18:00:27 -58.941477 0.127466 BFGS: 35 18:00:27 -58.942369 0.098814 BFGS: 36 18:00:28 -58.942802 0.047267 BFGS: 37 18:00:28 -58.942998 0.032911 BFGS: 38 18:00:29 -58.943164 0.043425 BFGS: 39 18:00:29 -58.943485 0.075833 BFGS: 40 18:00:30 -58.944244 0.100633 BFGS: 41 18:00:31 -58.944955 0.087566 BFGS: 42 18:00:32 -58.945583 0.045347 BFGS: 43 18:00:32 -58.946035 0.047714 BFGS: 44 18:00:32 -58.946592 0.063921 BFGS: 45 18:00:33 -58.947482 0.118082 BFGS: 46 18:00:33 -58.949174 0.174381 BFGS: 47 18:00:34 -58.951773 0.209875 BFGS: 48 18:00:35 -58.954586 0.219797 BFGS: 49 18:00:35 -58.957636 0.229949 BFGS: 50 18:00:36 -58.960801 0.253030 BFGS: 51 18:00:36 -58.963971 0.264809 BFGS: 52 18:00:37 -58.967031 0.268300 BFGS: 53 18:00:37 -58.969953 0.264913 BFGS: 54 18:00:38 -58.972713 0.257648 BFGS: 55 18:00:38 -58.975346 0.244434 BFGS: 56 18:00:39 -58.977767 0.235409 BFGS: 57 18:00:39 -58.980239 0.200205 BFGS: 58 18:00:40 -58.981971 0.234291 BFGS: 59 18:00:40 -58.984221 0.188948 BFGS: 60 18:00:41 -58.985961 0.186582 BFGS: 61 18:00:41 -58.987739 0.160584 BFGS: 62 18:00:42 -58.989270 0.145575 BFGS: 63 18:00:43 -58.990718 0.116264 BFGS: 64 18:00:43 -58.991870 0.101574 BFGS: 65 18:00:44 -58.992933 0.057629 BFGS: 66 18:00:45 -58.993493 0.069472 BFGS: 67 18:00:45 -58.994062 0.021507 BFGS: 68 18:00:46 -58.994071 0.024265 BFGS: 69 18:00:47 -58.994125 0.009026 BFGS: 70 18:00:48 -58.994154 0.009547 BFGS: 71 18:00:48 -58.994242 0.030388 BFGS: 72 18:00:48 -58.994387 0.052059 BFGS: 73 18:00:49 -58.994739 0.080600 BFGS: 74 18:00:49 -58.995543 0.098094 BFGS: 75 18:00:50 -58.996681 0.062772 BFGS: 76 18:00:50 -58.998051 0.071193 BFGS: 77 18:00:51 -58.999577 0.066541 BFGS: 78 18:00:51 -59.001117 0.055513 BFGS: 79 18:00:52 -59.001362 0.043894 BFGS: 80 18:00:52 -59.001500 0.042904 BFGS: 81 18:00:53 -59.001667 0.033068 BFGS: 82 18:00:53 -59.001714 0.017182 BFGS: 83 18:00:54 -59.001766 0.016746 BFGS: 84 18:00:54 -59.001808 0.016730 BFGS: 85 18:00:54 -59.001826 0.016473 BFGS: 86 18:00:55 -59.001905 0.015519 BFGS: 87 18:00:55 -59.001985 0.025647 BFGS: 88 18:00:56 -59.002082 0.032424 BFGS: 89 18:00:56 -59.002169 0.030529 BFGS: 90 18:00:57 -59.002259 0.034151 BFGS: 91 18:00:57 -59.002565 0.050486 BFGS: 92 18:00:58 -59.003063 0.067482 BFGS: 93 18:00:58 -59.003907 0.074557 BFGS: 94 18:00:58 -59.004766 0.072319 BFGS: 95 18:00:59 -59.005623 0.081684 BFGS: 96 18:00:59 -59.006594 0.065433 BFGS: 97 18:01:00 -59.006924 0.019347 BFGS: 98 18:01:00 -59.006956 0.023816 BFGS: 99 18:01:01 -59.007023 0.018466 BFGS: 100 18:01:01 -59.007051 0.014661 BFGS: 101 18:01:02 -59.007115 0.017481 BFGS: 102 18:01:03 -59.007187 0.020531 BFGS: 103 18:01:03 -59.007436 0.044862 BFGS: 104 18:01:04 -59.008044 0.084003 BFGS: 105 18:01:04 -59.008890 0.115709 BFGS: 106 18:01:05 -59.009979 0.141121 BFGS: 107 18:01:05 -59.011230 0.161115 BFGS: 108 18:01:06 -59.012271 0.129294 BFGS: 109 18:01:06 -59.012940 0.042482 BFGS: 110 18:01:07 -59.012642 0.045672 BFGS: 111 18:01:07 -59.013084 0.018042 BFGS: 112 18:01:08 -59.013130 0.003866 BFGS: 113 18:01:08 -59.013120 0.004753 BFGS: 114 18:01:09 -59.013117 0.005402 BFGS: 115 18:01:09 -59.013115 0.002829 BFGS: 116 18:01:09 -59.013115 0.000532 BFGS: 117 18:01:10 -59.013115 0.000437 BFGS: 118 18:01:10 -59.013115 0.000415 BFGS: 119 18:01:11 -59.013115 0.000396 BFGS: 120 18:01:11 -59.013115 0.000382 BFGS: 121 18:01:12 -59.013116 0.000399 BFGS: 122 18:01:12 -59.013116 0.000473 BFGS: 123 18:01:13 -59.013117 0.001024 BFGS: 124 18:01:13 -59.013119 0.001855 BFGS: 125 18:01:14 -59.013121 0.002941 BFGS: 126 18:01:14 -59.013124 0.003858 BFGS: 127 18:01:15 -59.013126 0.003574 BFGS: 128 18:01:15 -59.013125 0.001826 BFGS: 129 18:01:15 -59.013123 0.000381 BFGS: 130 18:01:16 -59.013123 0.000016 BFGS: 131 18:01:16 -59.013123 0.000004 BFGS: 132 18:01:17 -59.013123 0.000001 BFGS: 133 18:01:17 -59.013123 0.000000 BFGS: 134 18:01:18 -59.013123 0.000000 BFGS: 135 18:01:18 -59.013123 0.000000 BFGS: 136 18:01:19 -59.013123 0.000000 Minimization converged after 136 steps. Maximum force component: 7.801367487976003e-09 eV/Angstrom Maximum stress component: 2.0874470510931087e-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([7.89221116845103, 3.938733025726038, 3.9079800084895897]) forces = [[ 0.00000000e+00 3.50054159e-09 -2.57989534e-09] [ 0.00000000e+00 -3.50054159e-09 -2.57989534e-09] [ 0.00000000e+00 -5.41223548e-09 2.34280542e-09] [ 0.00000000e+00 5.41223548e-09 2.34280542e-09] [ 0.00000000e+00 1.28235241e-09 -3.27102072e-09] [ 0.00000000e+00 -1.28235241e-09 -3.27102072e-09] [ 1.61311905e-09 2.24549687e-09 -8.50753397e-10] [-1.61311905e-09 -2.24549687e-09 -8.50753397e-10] [ 1.61311905e-09 -2.24549687e-09 -8.50753397e-10] [-1.61311905e-09 2.24549687e-09 -8.50753397e-10] [-7.80136749e-09 3.88379478e-09 2.64853005e-09] [ 7.80136749e-09 -3.88379478e-09 2.64853005e-09] [-7.80136749e-09 -3.88379478e-09 2.64853005e-09] [ 7.80136749e-09 3.88379478e-09 2.64853005e-09] [-1.55951695e-09 3.11207012e-10 2.06524696e-09] [ 1.55951695e-09 -3.11207012e-10 2.06524696e-09] [-1.55951695e-09 -3.11207012e-10 2.06524696e-09] [ 1.55951695e-09 3.11207012e-10 2.06524696e-09] [ 0.00000000e+00 0.00000000e+00 -4.21793722e-09] [ 0.00000000e+00 0.00000000e+00 -4.21793722e-09]] stress = [-5.48014710e-12 -2.08744705e-10 -3.49842888e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.939520232928403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0