element(s): ['B'] AFLOW prototype label: A_hR12_166_2h Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8988308', '2.5607033', '0.98974191', '0.34592194', '0.77898512', '0.36935047'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B'] representative atom coordinates = [[0.54793999 0.45206001 0.94180192] [0.13654488 0.86345512 0.14244024]] spacegroup = 166 cell = [[4.8988, 0, 0], [-2.4494, 4.2424852480592, 0], [0, 0, 12.5445]] ========================================= Step Time Energy fmax BFGS: 0 10:54:36 -29.032032 8.581601 BFGS: 1 10:54:36 -29.282674 8.938920 BFGS: 2 10:54:37 -28.709277 4.210723 BFGS: 3 10:54:37 -28.527519 1.024133 BFGS: 4 10:54:37 -29.028818 1.324406 BFGS: 5 10:54:37 -31.041137 1.474053 BFGS: 6 10:54:37 -33.340633 1.606414 BFGS: 7 10:54:38 -36.072695 1.756588 BFGS: 8 10:54:38 -39.145810 1.883715 BFGS: 9 10:54:38 -42.446261 2.014868 BFGS: 10 10:54:38 -45.983309 2.149693 BFGS: 11 10:54:39 -49.766714 2.287253 BFGS: 12 10:54:39 -53.204247 2.361504 BFGS: 13 10:54:39 -54.895717 2.323935 BFGS: 14 10:54:39 -54.759370 4.636440 BFGS: 15 10:54:39 -56.018233 2.381172 BFGS: 16 10:54:40 -56.807343 2.229903 BFGS: 17 10:54:40 -57.490880 3.254547 BFGS: 18 10:54:40 -57.755146 1.500006 BFGS: 19 10:54:40 -58.971893 19.826374 BFGS: 20 10:54:40 -57.873122 2.760203 BFGS: 21 10:54:41 -58.073684 3.409494 BFGS: 22 10:54:41 -58.729150 19.949374 BFGS: 23 10:54:41 -58.786927 12.976078 BFGS: 24 10:54:41 -60.097147 20.903006 BFGS: 25 10:54:42 -58.522034 15.211300 BFGS: 26 10:54:42 -56.473670 2.593106 BFGS: 27 10:54:42 -57.260997 2.797736 BFGS: 28 10:54:42 -55.267015 9.480346 BFGS: 29 10:54:43 -57.966519 3.025094 BFGS: 30 10:54:43 -58.417912 4.908325 BFGS: 31 10:54:43 -58.443261 2.942953 BFGS: 32 10:54:43 -59.232304 17.128826 BFGS: 33 10:54:44 -59.381634 21.240681 BFGS: 34 10:54:44 -60.489355 12.784242 BFGS: 35 10:54:44 -60.514790 14.229714 BFGS: 36 10:54:45 -60.624467 0.366775 BFGS: 37 10:54:45 -60.632448 0.618646 BFGS: 38 10:54:45 -60.679584 3.840886 BFGS: 39 10:54:45 -60.795900 17.261931 BFGS: 40 10:54:46 -60.322551 25.457992 BFGS: 41 10:54:46 -60.815593 8.674921 BFGS: 42 10:54:47 -60.952753 8.029021 BFGS: 43 10:54:47 -58.517383 29.726984 BFGS: 44 10:54:47 -60.042041 29.215415 BFGS: 45 10:54:47 -59.520539 21.381912 BFGS: 46 10:54:48 -63.027940 41.140178 BFGS: 47 10:54:48 -59.768678 23.818173 BFGS: 48 10:54:48 -60.020081 24.852812 BFGS: 49 10:54:49 -58.164980 6.349382 BFGS: 50 10:54:49 -59.033582 8.095420 BFGS: 51 10:54:49 -59.011639 13.163959 BFGS: 52 10:54:49 -60.169222 21.167610 BFGS: 53 10:54:50 -60.640364 7.941980 BFGS: 54 10:54:50 -60.592370 12.298021 BFGS: 55 10:54:50 -60.813660 2.463277 BFGS: 56 10:54:50 -60.932438 11.548419 BFGS: 57 10:54:51 -60.997245 6.919628 BFGS: 58 10:54:51 -56.648066 42.710027 BFGS: 59 10:54:51 -61.824891 26.730834 BFGS: 60 10:54:51 -59.669801 29.194814 BFGS: 61 10:54:52 -60.336174 21.749170 BFGS: 62 10:54:52 -60.790279 12.814447 BFGS: 63 10:54:52 -60.892430 3.430391 BFGS: 64 10:54:53 -60.915153 0.708293 BFGS: 65 10:54:53 -60.960081 3.019112 BFGS: 66 10:54:53 -61.138716 3.931592 BFGS: 67 10:54:53 -64.518248 47.388448 BFGS: 68 10:54:54 -61.162704 8.027061 BFGS: 69 10:54:54 -61.187446 11.022543 BFGS: 70 10:54:54 -61.390792 8.815049 BFGS: 71 10:54:54 -62.715460 50.229981 BFGS: 72 10:54:54 -61.083110 6.023151 BFGS: 73 10:54:55 -61.124664 3.132516 BFGS: 74 10:54:55 -61.585498 20.721771 BFGS: 75 10:54:55 -62.873539 58.752486 BFGS: 76 10:54:55 -62.337383 30.819439 BFGS: 77 10:54:56 -64.056037 36.356232 BFGS: 78 10:54:56 -60.978212 9.575987 BFGS: 79 10:54:56 -61.021066 6.223855 BFGS: 80 10:54:56 -61.114844 4.734177 BFGS: 81 10:54:56 -62.207462 30.476278 BFGS: 82 10:54:57 -61.242260 28.966160 BFGS: 83 10:54:57 -62.319709 50.303029 BFGS: 84 10:54:57 -63.838126 47.677176 BFGS: 85 10:54:57 -64.163391 50.500714 BFGS: 86 10:54:57 -64.622567 6.858293 BFGS: 87 10:54:58 -64.723117 4.704693 BFGS: 88 10:54:58 -64.853267 17.963658 BFGS: 89 10:54:58 -64.906907 15.484183 BFGS: 90 10:54:58 -65.043371 7.230572 BFGS: 91 10:54:58 -65.059096 0.992668 BFGS: 92 10:54:59 -65.061049 1.452832 BFGS: 93 10:54:59 -65.069666 3.320603 BFGS: 94 10:54:59 -65.087470 6.396284 BFGS: 95 10:54:59 -65.154409 11.492833 BFGS: 96 10:55:00 -65.317118 15.962156 BFGS: 97 10:55:00 -65.235324 32.139377 BFGS: 98 10:55:00 -65.503914 18.366893 BFGS: 99 10:55:00 -60.610141 123.412977 BFGS: 100 10:55:00 -62.581802 75.657443 BFGS: 101 10:55:01 -64.679947 90.093350 BFGS: 102 10:55:01 -61.489112 55.463587 BFGS: 103 10:55:01 -61.128743 9.960966 BFGS: 104 10:55:01 -61.198099 8.427295 BFGS: 105 10:55:02 -63.548303 18.591055 BFGS: 106 10:55:02 -59.400656 41.193116 BFGS: 107 10:55:02 -60.966504 22.054332 BFGS: 108 10:55:02 -60.335260 23.276716 BFGS: 109 10:55:02 -61.933123 51.935274 BFGS: 110 10:55:03 -60.665860 35.455585 BFGS: 111 10:55:03 -63.219415 52.258929 BFGS: 112 10:55:03 -60.276157 26.054447 BFGS: 113 10:55:03 -60.290615 13.708242 BFGS: 114 10:55:04 -60.979355 36.299173 BFGS: 115 10:55:04 -60.680299 33.437189 BFGS: 116 10:55:04 -61.862048 19.041882 BFGS: 117 10:55:04 -57.437640 33.186488 BFGS: 118 10:55:05 -63.438273 24.554861 BFGS: 119 10:55:05 -59.219735 3.139787 BFGS: 120 10:55:05 -59.477817 4.928338 BFGS: 121 10:55:05 -62.258568 25.353189 BFGS: 122 10:55:06 -59.591532 28.913347 BFGS: 123 10:55:06 -65.472481 46.015231 BFGS: 124 10:55:06 -66.731097 53.867353 BFGS: 125 10:55:06 -63.356176 52.917630 BFGS: 126 10:55:06 -66.778884 65.349745 BFGS: 127 10:55:07 -57.729844 5.368761 BFGS: 128 10:55:07 -57.802386 5.163705 BFGS: 129 10:55:07 -58.503645 2.843847 BFGS: 130 10:55:07 -58.879607 1.161474 BFGS: 131 10:55:08 -59.044000 1.830984 BFGS: 132 10:55:08 -59.900017 22.914133 BFGS: 133 10:55:08 -60.236051 17.011253 BFGS: 134 10:55:08 -61.215145 32.732967 BFGS: 135 10:55:09 -59.609005 12.561885 BFGS: 136 10:55:09 -60.539618 32.239842 BFGS: 137 10:55:09 -61.820294 44.788234 BFGS: 138 10:55:09 -58.447789 3.667661 BFGS: 139 10:55:09 -58.590711 4.315366 BFGS: 140 10:55:10 -62.440011 39.042736 BFGS: 141 10:55:10 -59.598410 10.210596 BFGS: 142 10:55:10 -60.309891 26.324761 BFGS: 143 10:55:10 -61.217483 34.852058 BFGS: 144 10:55:11 -61.381811 37.688376 BFGS: 145 10:55:11 -61.686716 31.147406 BFGS: 146 10:55:11 -61.857419 9.961030 BFGS: 147 10:55:11 -61.897723 8.653456 BFGS: 148 10:55:11 -61.928738 9.857622 BFGS: 149 10:55:12 -62.565973 39.775461 BFGS: 150 10:55:12 -61.859061 35.699339 BFGS: 151 10:55:12 -62.661397 36.852948 BFGS: 152 10:55:13 -62.717961 37.404102 BFGS: 153 10:55:13 -62.856217 32.349757 BFGS: 154 10:55:13 -63.034363 25.162125 BFGS: 155 10:55:14 -63.250440 7.323643 BFGS: 156 10:55:14 -63.325067 11.208247 BFGS: 157 10:55:14 -63.338620 14.112616 BFGS: 158 10:55:14 -63.398060 22.425367 BFGS: 159 10:55:15 -63.447949 21.575323 BFGS: 160 10:55:15 -63.488410 8.139377 BFGS: 161 10:55:15 -63.494159 2.800255 BFGS: 162 10:55:16 -63.495118 3.034844 BFGS: 163 10:55:16 -63.496886 3.828477 BFGS: 164 10:55:16 -63.498485 4.272465 BFGS: 165 10:55:16 -63.505824 5.642553 BFGS: 166 10:55:17 -63.526219 8.711067 BFGS: 167 10:55:17 -63.554709 11.850821 BFGS: 168 10:55:17 -63.603202 13.532924 BFGS: 169 10:55:18 -63.686325 16.409343 BFGS: 170 10:55:18 -63.823750 20.560554 BFGS: 171 10:55:18 -64.063907 28.179957 BFGS: 172 10:55:18 -64.578076 44.029799 BFGS: 173 10:55:19 -65.185564 9.074187 BFGS: 174 10:55:19 -65.442212 33.072596 BFGS: 175 10:55:19 -65.857612 46.284056 BFGS: 176 10:55:19 -66.244002 47.393941 BFGS: 177 10:55:20 -66.570210 39.966950 BFGS: 178 10:55:20 -66.794736 31.865796 BFGS: 179 10:55:20 -66.933590 37.312808 BFGS: 180 10:55:20 -67.063958 39.520118 BFGS: 181 10:55:21 -67.382482 52.916241 BFGS: 182 10:55:21 -67.765392 65.656848 BFGS: 183 10:55:21 -68.124731 66.651214 BFGS: 184 10:55:21 -68.293004 35.174631 BFGS: 185 10:55:21 -68.326469 39.739311 BFGS: 186 10:55:22 -68.455724 34.787899 BFGS: 187 10:55:22 -68.527121 17.698386 BFGS: 188 10:55:22 -68.545559 3.163637 BFGS: 189 10:55:22 -68.547652 0.575944 BFGS: 190 10:55:22 -68.547755 0.098371 BFGS: 191 10:55:23 -68.547757 0.002546 BFGS: 192 10:55:23 -68.547757 0.000062 BFGS: 193 10:55:23 -68.547757 0.000001 BFGS: 194 10:55:23 -68.547757 0.000000 BFGS: 195 10:55:24 -68.547757 0.000000 Minimization converged after 195 steps. Maximum force component: 7.043417524035358e-09 eV/Angstrom Maximum stress component: 2.520589159400794e-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', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.58322441 0.41677559 0.90814053] [0.58322441 0.16644882 0.90814053] [0.83355118 0.41677559 0.90814053] [0.41677559 0.58322441 0.09185947] [0.16644882 0.58322441 0.09185947] [0.41677559 0.83355118 0.09185947] [0.24989107 0.75010893 0.24147386] [0.24989107 0.49978215 0.24147386] [0.50021785 0.75010893 0.24147386] [0.08344226 0.91655774 0.42519281] [0.83311548 0.91655774 0.42519281] [0.08344226 0.16688452 0.42519281] [0.91655774 0.08344226 0.57480719] [0.91655774 0.83311548 0.57480719] [0.16688452 0.08344226 0.57480719] [0.75010893 0.24989107 0.75852614] [0.49978215 0.24989107 0.75852614] [0.75010893 0.50021785 0.75852614] [0.19832092 0.80167908 0.14900708] [0.19832092 0.39664185 0.14900708] [0.60335815 0.80167908 0.14900708] [0.80167908 0.19832092 0.85099292] [0.39664185 0.19832092 0.85099292] [0.80167908 0.60335815 0.85099292] [0.86498759 0.13501241 0.48234042] [0.86498759 0.72997518 0.48234042] [0.27002482 0.13501241 0.48234042] [0.46834574 0.53165426 0.18432625] [0.06330851 0.53165426 0.18432625] [0.46834574 0.93669149 0.18432625] [0.53165426 0.46834574 0.81567375] [0.53165426 0.06330851 0.81567375] [0.93669149 0.46834574 0.81567375] [0.13501241 0.86498759 0.51765958] [0.72997518 0.86498759 0.51765958] [0.13501241 0.27002482 0.51765958]] cellpar = Cell([[5.012553336624064, -1.4191265311180654e-17, 9.13711048412389e-17], [-2.5062766683120317, 4.340998527340893, 1.6909979223863307e-16], [-2.34967690592732e-16, 1.048393850645025e-15, 12.676740913309287]]) forces = [[-6.09977851e-09 3.52170876e-09 -3.73001973e-09] [-1.94317213e-24 -7.04341752e-09 -3.73001973e-09] [ 6.09977851e-09 3.52170876e-09 -3.73001973e-09] [ 6.09977851e-09 -3.52170876e-09 3.73001973e-09] [-6.09977851e-09 -3.52170876e-09 3.73001973e-09] [ 1.11599152e-24 7.04341752e-09 3.73001973e-09] [-6.09977851e-09 3.52170876e-09 -3.73001973e-09] [-8.07096776e-25 -7.04341752e-09 -3.73001973e-09] [ 6.09977851e-09 3.52170876e-09 -3.73001973e-09] [ 6.09977851e-09 -3.52170876e-09 3.73001973e-09] [-6.09977851e-09 -3.52170876e-09 3.73001973e-09] [ 5.97705654e-25 7.04341752e-09 3.73001973e-09] [-6.09977851e-09 3.52170876e-09 -3.73001973e-09] [-5.97705654e-25 -7.04341752e-09 -3.73001973e-09] [ 6.09977851e-09 3.52170876e-09 -3.73001973e-09] [ 6.09977851e-09 -3.52170876e-09 3.73001973e-09] [-6.09977851e-09 -3.52170876e-09 3.73001973e-09] [ 1.94317213e-24 7.04341752e-09 3.73001973e-09] [ 1.18154439e-09 -6.82164969e-10 1.45375653e-09] [ 1.43782621e-25 1.36432994e-09 1.45375653e-09] [-1.18154439e-09 -6.82164969e-10 1.45375653e-09] [-1.18154439e-09 6.82164969e-10 -1.45375653e-09] [ 1.18154439e-09 6.82164969e-10 -1.45375653e-09] [-2.47180198e-25 -1.36432994e-09 -1.45375653e-09] [ 1.18154439e-09 -6.82164969e-10 1.45375653e-09] [ 1.43782621e-25 1.36432994e-09 1.45375653e-09] [-1.18154439e-09 -6.82164969e-10 1.45375653e-09] [-1.18154439e-09 6.82164969e-10 -1.45375653e-09] [ 1.18154439e-09 6.82164969e-10 -1.45375653e-09] [ 1.66410108e-25 -1.36432994e-09 -1.45375653e-09] [ 1.18154439e-09 -6.82164969e-10 1.45375653e-09] [ 1.43782621e-25 1.36432994e-09 1.45375653e-09] [-1.18154439e-09 -6.82164969e-10 1.45375653e-09] [-1.18154439e-09 6.82164969e-10 -1.45375653e-09] [ 1.18154439e-09 6.82164969e-10 -1.45375653e-09] [-2.47180198e-25 -1.36432994e-09 -1.45375653e-09]] stress = [-1.14305624e-10 -1.14305624e-10 2.52058916e-10 8.73357938e-25 2.96872238e-25 3.27284628e-26] energy per atom = -1.9041043657786685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0