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 15:48:00 -29.032032 8.5816 BFGS: 1 15:48:00 -29.282674 8.9389 BFGS: 2 15:48:00 -28.709277 4.2107 BFGS: 3 15:48:00 -28.527519 1.0241 BFGS: 4 15:48:00 -29.028818 1.3244 BFGS: 5 15:48:00 -31.041137 1.4741 BFGS: 6 15:48:00 -33.340633 1.6064 BFGS: 7 15:48:00 -36.072695 1.7566 BFGS: 8 15:48:00 -39.145810 1.8837 BFGS: 9 15:48:00 -42.446261 2.0149 BFGS: 10 15:48:00 -45.983309 2.1497 BFGS: 11 15:48:00 -49.766714 2.2873 BFGS: 12 15:48:00 -53.204247 2.3615 BFGS: 13 15:48:00 -54.895717 2.3239 BFGS: 14 15:48:00 -54.759370 4.6364 BFGS: 15 15:48:00 -56.018233 2.3812 BFGS: 16 15:48:00 -56.807343 2.2299 BFGS: 17 15:48:00 -57.490880 3.2545 BFGS: 18 15:48:00 -57.755146 1.5000 BFGS: 19 15:48:00 -58.971893 19.8264 BFGS: 20 15:48:00 -57.873122 2.7602 BFGS: 21 15:48:00 -58.073684 3.4095 BFGS: 22 15:48:00 -58.729150 19.9494 BFGS: 23 15:48:00 -58.786927 12.9761 BFGS: 24 15:48:00 -60.097147 20.9030 BFGS: 25 15:48:01 -58.522034 15.2113 BFGS: 26 15:48:01 -56.473670 2.5931 BFGS: 27 15:48:01 -57.260997 2.7977 BFGS: 28 15:48:01 -55.267015 9.4803 BFGS: 29 15:48:01 -57.966519 3.0251 BFGS: 30 15:48:01 -58.417912 4.9083 BFGS: 31 15:48:01 -58.443261 2.9430 BFGS: 32 15:48:01 -59.232304 17.1288 BFGS: 33 15:48:01 -59.381634 21.2407 BFGS: 34 15:48:01 -60.489355 12.7842 BFGS: 35 15:48:01 -60.514790 14.2297 BFGS: 36 15:48:01 -60.624467 0.3668 BFGS: 37 15:48:01 -60.632448 0.6186 BFGS: 38 15:48:01 -60.679584 3.8409 BFGS: 39 15:48:01 -60.795900 17.2619 BFGS: 40 15:48:01 -60.322551 25.4580 BFGS: 41 15:48:01 -60.815593 8.6749 BFGS: 42 15:48:01 -60.952753 8.0290 BFGS: 43 15:48:01 -58.517383 29.7270 BFGS: 44 15:48:01 -60.042041 29.2154 BFGS: 45 15:48:01 -59.520539 21.3819 BFGS: 46 15:48:01 -63.027940 41.1402 BFGS: 47 15:48:01 -59.768678 23.8182 BFGS: 48 15:48:01 -60.020081 24.8528 BFGS: 49 15:48:01 -58.164980 6.3494 BFGS: 50 15:48:01 -59.033582 8.0954 BFGS: 51 15:48:01 -59.011639 13.1640 BFGS: 52 15:48:01 -60.169222 21.1676 BFGS: 53 15:48:01 -60.640364 7.9420 BFGS: 54 15:48:01 -60.592370 12.2980 BFGS: 55 15:48:01 -60.813660 2.4633 BFGS: 56 15:48:01 -60.932438 11.5484 BFGS: 57 15:48:01 -60.997245 6.9196 BFGS: 58 15:48:01 -56.648066 42.7100 BFGS: 59 15:48:01 -61.824891 26.7308 BFGS: 60 15:48:01 -59.669801 29.1948 BFGS: 61 15:48:01 -60.336174 21.7492 BFGS: 62 15:48:01 -60.790279 12.8144 BFGS: 63 15:48:01 -60.892430 3.4304 BFGS: 64 15:48:01 -60.915153 0.7083 BFGS: 65 15:48:01 -60.960081 3.0191 BFGS: 66 15:48:01 -61.138716 3.9316 BFGS: 67 15:48:01 -64.518248 47.3884 BFGS: 68 15:48:01 -61.162704 8.0271 BFGS: 69 15:48:01 -61.187446 11.0225 BFGS: 70 15:48:01 -61.390792 8.8150 BFGS: 71 15:48:01 -62.715460 50.2300 BFGS: 72 15:48:01 -61.083110 6.0232 BFGS: 73 15:48:01 -61.124664 3.1325 BFGS: 74 15:48:01 -61.585498 20.7218 BFGS: 75 15:48:01 -62.873539 58.7525 BFGS: 76 15:48:01 -62.337383 30.8194 BFGS: 77 15:48:01 -64.056037 36.3562 BFGS: 78 15:48:02 -60.978212 9.5760 BFGS: 79 15:48:02 -61.021066 6.2239 BFGS: 80 15:48:02 -61.114844 4.7342 BFGS: 81 15:48:02 -62.207462 30.4763 BFGS: 82 15:48:02 -61.242260 28.9662 BFGS: 83 15:48:02 -62.319709 50.3030 BFGS: 84 15:48:02 -63.838126 47.6772 BFGS: 85 15:48:02 -64.163391 50.5007 BFGS: 86 15:48:02 -64.622567 6.8583 BFGS: 87 15:48:02 -64.723117 4.7047 BFGS: 88 15:48:02 -64.853267 17.9637 BFGS: 89 15:48:02 -64.906907 15.4842 BFGS: 90 15:48:02 -65.043371 7.2306 BFGS: 91 15:48:02 -65.059096 0.9927 BFGS: 92 15:48:02 -65.061049 1.4528 BFGS: 93 15:48:02 -65.069666 3.3206 BFGS: 94 15:48:02 -65.087470 6.3963 BFGS: 95 15:48:02 -65.154409 11.4928 BFGS: 96 15:48:02 -65.317118 15.9622 BFGS: 97 15:48:02 -65.235324 32.1394 BFGS: 98 15:48:02 -65.503914 18.3669 BFGS: 99 15:48:02 -60.610141 123.4130 BFGS: 100 15:48:02 -62.581802 75.6574 BFGS: 101 15:48:02 -64.679947 90.0933 BFGS: 102 15:48:02 -61.489112 55.4636 BFGS: 103 15:48:02 -61.128743 9.9610 BFGS: 104 15:48:03 -61.198099 8.4273 BFGS: 105 15:48:03 -63.548303 18.5911 BFGS: 106 15:48:03 -59.400656 41.1931 BFGS: 107 15:48:03 -60.966504 22.0543 BFGS: 108 15:48:03 -60.335260 23.2767 BFGS: 109 15:48:03 -61.933123 51.9353 BFGS: 110 15:48:03 -60.665860 35.4556 BFGS: 111 15:48:03 -63.219415 52.2589 BFGS: 112 15:48:03 -60.276157 26.0544 BFGS: 113 15:48:03 -60.290615 13.7082 BFGS: 114 15:48:03 -60.979355 36.2992 BFGS: 115 15:48:03 -60.680299 33.4372 BFGS: 116 15:48:03 -61.862048 19.0419 BFGS: 117 15:48:03 -57.437640 33.1865 BFGS: 118 15:48:03 -63.438273 24.5549 BFGS: 119 15:48:03 -59.219735 3.1398 BFGS: 120 15:48:03 -59.477817 4.9283 BFGS: 121 15:48:03 -62.258568 25.3532 BFGS: 122 15:48:03 -59.591532 28.9133 BFGS: 123 15:48:03 -65.472481 46.0152 BFGS: 124 15:48:03 -66.731097 53.8674 BFGS: 125 15:48:03 -63.356176 52.9176 BFGS: 126 15:48:03 -66.778884 65.3497 BFGS: 127 15:48:03 -57.729844 5.3688 BFGS: 128 15:48:03 -57.802386 5.1637 BFGS: 129 15:48:03 -58.503645 2.8438 BFGS: 130 15:48:03 -58.879607 1.1615 BFGS: 131 15:48:03 -59.044000 1.8310 BFGS: 132 15:48:03 -59.900017 22.9141 BFGS: 133 15:48:03 -60.236051 17.0113 BFGS: 134 15:48:03 -61.215145 32.7330 BFGS: 135 15:48:03 -59.609005 12.5619 BFGS: 136 15:48:03 -60.539618 32.2398 BFGS: 137 15:48:03 -61.820294 44.7882 BFGS: 138 15:48:03 -58.447789 3.6677 BFGS: 139 15:48:03 -58.590711 4.3154 BFGS: 140 15:48:03 -62.440011 39.0427 BFGS: 141 15:48:03 -59.598410 10.2106 BFGS: 142 15:48:03 -60.309891 26.3248 BFGS: 143 15:48:03 -61.217483 34.8521 BFGS: 144 15:48:03 -61.381811 37.6884 BFGS: 145 15:48:03 -61.686716 31.1474 BFGS: 146 15:48:03 -61.857419 9.9610 BFGS: 147 15:48:03 -61.897723 8.6535 BFGS: 148 15:48:03 -61.928738 9.8576 BFGS: 149 15:48:03 -62.565973 39.7755 BFGS: 150 15:48:03 -61.859061 35.6993 BFGS: 151 15:48:03 -62.661397 36.8529 BFGS: 152 15:48:03 -62.717961 37.4041 BFGS: 153 15:48:03 -62.856217 32.3498 BFGS: 154 15:48:03 -63.034363 25.1621 BFGS: 155 15:48:03 -63.250440 7.3236 BFGS: 156 15:48:03 -63.325067 11.2082 BFGS: 157 15:48:03 -63.338620 14.1126 BFGS: 158 15:48:03 -63.398060 22.4254 BFGS: 159 15:48:03 -63.447949 21.5753 BFGS: 160 15:48:03 -63.488410 8.1394 BFGS: 161 15:48:03 -63.494159 2.8003 BFGS: 162 15:48:03 -63.495118 3.0348 BFGS: 163 15:48:03 -63.496886 3.8285 BFGS: 164 15:48:03 -63.498485 4.2725 BFGS: 165 15:48:03 -63.505824 5.6426 BFGS: 166 15:48:03 -63.526219 8.7111 BFGS: 167 15:48:04 -63.554709 11.8508 BFGS: 168 15:48:04 -63.603202 13.5329 BFGS: 169 15:48:04 -63.686325 16.4093 BFGS: 170 15:48:04 -63.823750 20.5606 BFGS: 171 15:48:04 -64.063907 28.1800 BFGS: 172 15:48:04 -64.578076 44.0298 BFGS: 173 15:48:04 -65.185564 9.0742 BFGS: 174 15:48:04 -65.442212 33.0726 BFGS: 175 15:48:04 -65.857612 46.2841 BFGS: 176 15:48:04 -66.244002 47.3939 BFGS: 177 15:48:04 -66.570210 39.9669 BFGS: 178 15:48:04 -66.794736 31.8658 BFGS: 179 15:48:04 -66.933590 37.3128 BFGS: 180 15:48:04 -67.063958 39.5201 BFGS: 181 15:48:04 -67.382482 52.9162 BFGS: 182 15:48:04 -67.765392 65.6568 BFGS: 183 15:48:04 -68.124731 66.6512 BFGS: 184 15:48:04 -68.293004 35.1746 BFGS: 185 15:48:04 -68.326469 39.7393 BFGS: 186 15:48:04 -68.455724 34.7879 BFGS: 187 15:48:04 -68.527121 17.6984 BFGS: 188 15:48:04 -68.545559 3.1636 BFGS: 189 15:48:04 -68.547652 0.5759 BFGS: 190 15:48:04 -68.547755 0.0984 BFGS: 191 15:48:04 -68.547757 0.0025 BFGS: 192 15:48:04 -68.547757 0.0001 BFGS: 193 15:48:05 -68.547757 0.0000 BFGS: 194 15:48:05 -68.547757 0.0000 BFGS: 195 15:48:05 -68.547757 0.0000 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