element(s): ['B', 'N'] AFLOW prototype label: A13B2_hR15_166_a2h_c Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4905681', '2.2603075', '0.11517925', '0.30329954', '0.81962341', '0.50457449', '0.83087705'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.82789204 0.17210796 0.4754075 ] [0.89123248 0.10876752 0.61334201] [0. 0. 0.11517925]] spacegroup = 166 cell = [[5.4906, 0, 0], [-2.7453, 4.7549990820188, 0], [0, 0, 12.4104]] ========================================= Step Time Energy fmax BFGS: 0 16:15:08 -125.968110 1.4351 BFGS: 1 16:15:08 -127.727473 16.4683 BFGS: 2 16:15:08 -128.826321 7.7729 BFGS: 3 16:15:08 -128.120984 2.7052 BFGS: 4 16:15:08 -129.308209 1.9536 BFGS: 5 16:15:08 -130.710911 1.7267 BFGS: 6 16:15:08 -132.402370 2.0264 BFGS: 7 16:15:08 -134.188236 2.0469 BFGS: 8 16:15:08 -136.011591 2.0588 BFGS: 9 16:15:08 -137.845312 2.0632 BFGS: 10 16:15:08 -139.680225 2.0609 BFGS: 11 16:15:08 -141.511478 2.0528 BFGS: 12 16:15:08 -143.004857 1.2225 BFGS: 13 16:15:08 -143.260988 1.4022 BFGS: 14 16:15:08 -143.462228 1.3918 BFGS: 15 16:15:09 -143.868464 1.2927 BFGS: 16 16:15:09 -144.171309 1.4216 BFGS: 17 16:15:09 -144.468862 1.4305 BFGS: 18 16:15:09 -144.745064 1.3936 BFGS: 19 16:15:09 -145.003189 1.3471 BFGS: 20 16:15:09 -145.248301 1.3051 BFGS: 21 16:15:09 -145.485099 1.3159 BFGS: 22 16:15:09 -145.717421 1.3279 BFGS: 23 16:15:09 -145.948730 1.3376 BFGS: 24 16:15:09 -146.184895 1.3314 BFGS: 25 16:15:09 -146.547655 2.5953 BFGS: 26 16:15:09 -146.974518 6.2564 BFGS: 27 16:15:09 -147.552792 13.6350 BFGS: 28 16:15:09 -148.167827 21.9827 BFGS: 29 16:15:09 -148.719712 21.4096 BFGS: 30 16:15:09 -149.127010 5.5243 BFGS: 31 16:15:09 -149.422004 18.0943 BFGS: 32 16:15:09 -150.047346 17.9155 BFGS: 33 16:15:09 -150.723568 16.5222 BFGS: 34 16:15:09 -151.348284 16.6793 BFGS: 35 16:15:09 -151.929264 16.4660 BFGS: 36 16:15:10 -152.508551 11.4639 BFGS: 37 16:15:10 -153.015379 7.7361 BFGS: 38 16:15:10 -153.477143 5.9425 BFGS: 39 16:15:10 -153.911979 4.8859 BFGS: 40 16:15:10 -154.324503 4.2217 BFGS: 41 16:15:10 -154.718521 3.9044 BFGS: 42 16:15:10 -155.105030 4.1978 BFGS: 43 16:15:10 -155.825274 6.4078 BFGS: 44 16:15:10 -157.924025 21.7387 BFGS: 45 16:15:10 -156.697041 14.5989 BFGS: 46 16:15:10 -157.486961 12.5001 BFGS: 47 16:15:10 -158.933804 15.8087 BFGS: 48 16:15:10 -158.629284 18.0296 BFGS: 49 16:15:10 -159.622590 19.4791 BFGS: 50 16:15:10 -160.006867 3.7680 BFGS: 51 16:15:10 -160.248480 15.9136 BFGS: 52 16:15:10 -160.434539 11.5304 BFGS: 53 16:15:10 -160.608029 9.5839 BFGS: 54 16:15:10 -160.745188 7.9467 BFGS: 55 16:15:10 -160.836326 6.2099 BFGS: 56 16:15:10 -160.896768 4.5381 BFGS: 57 16:15:10 -160.937382 4.2386 BFGS: 58 16:15:10 -160.987205 4.0324 BFGS: 59 16:15:10 -161.034315 4.3881 BFGS: 60 16:15:10 -161.089486 4.4196 BFGS: 61 16:15:10 -161.152231 4.4730 BFGS: 62 16:15:10 -161.221366 4.4467 BFGS: 63 16:15:10 -161.295170 4.3716 BFGS: 64 16:15:11 -161.372346 4.2477 BFGS: 65 16:15:11 -161.451694 4.0827 BFGS: 66 16:15:11 -161.532076 3.8811 BFGS: 67 16:15:11 -161.612374 3.6482 BFGS: 68 16:15:11 -161.691493 3.3894 BFGS: 69 16:15:11 -161.768391 3.1105 BFGS: 70 16:15:11 -161.842103 2.8180 BFGS: 71 16:15:12 -161.911774 2.5188 BFGS: 72 16:15:12 -161.976687 2.2208 BFGS: 73 16:15:12 -162.036280 1.9328 BFGS: 74 16:15:12 -162.090164 1.6654 BFGS: 75 16:15:12 -162.138144 1.4311 BFGS: 76 16:15:12 -162.180240 1.2445 BFGS: 77 16:15:12 -162.216713 1.1187 BFGS: 78 16:15:12 -162.248074 1.0597 BFGS: 79 16:15:12 -162.275062 1.0602 BFGS: 80 16:15:13 -162.298537 1.1025 BFGS: 81 16:15:13 -162.319299 1.1685 BFGS: 82 16:15:13 -162.337942 1.2462 BFGS: 83 16:15:13 -162.354833 1.3293 BFGS: 84 16:15:13 -162.370199 1.4150 BFGS: 85 16:15:13 -162.384185 1.5020 BFGS: 86 16:15:13 -162.396900 1.5897 BFGS: 87 16:15:13 -162.408427 1.6781 BFGS: 88 16:15:13 -162.418843 1.7679 BFGS: 89 16:15:13 -162.428222 1.8603 BFGS: 90 16:15:13 -162.436651 1.9574 BFGS: 91 16:15:13 -162.444247 2.0628 BFGS: 92 16:15:13 -162.451194 2.1825 BFGS: 93 16:15:13 -162.457857 2.3295 BFGS: 94 16:15:13 -162.463559 2.4722 BFGS: 95 16:15:13 -162.469140 2.5885 BFGS: 96 16:15:13 -162.474015 2.6542 BFGS: 97 16:15:13 -162.477241 2.6583 BFGS: 98 16:15:14 -162.478977 2.6233 BFGS: 99 16:15:14 -162.479822 2.5864 BFGS: 100 16:15:14 -162.480167 2.5381 BFGS: 101 16:15:14 -162.480300 2.5189 BFGS: 102 16:15:14 -162.480337 2.4856 BFGS: 103 16:15:14 -162.480389 2.4433 BFGS: 104 16:15:14 -162.480580 2.3508 BFGS: 105 16:15:15 -162.480991 2.2931 BFGS: 106 16:15:15 -162.486135 1.8309 BFGS: 107 16:15:15 -162.496182 2.1609 BFGS: 108 16:15:15 -162.532471 4.4779 BFGS: 109 16:15:15 -162.591239 6.6952 BFGS: 110 16:15:15 -162.647261 7.9182 BFGS: 111 16:15:15 -162.706196 8.7364 BFGS: 112 16:15:15 -162.767173 9.3121 BFGS: 113 16:15:15 -162.829666 9.7249 BFGS: 114 16:15:15 -162.893157 10.0196 BFGS: 115 16:15:16 -162.957307 10.2242 BFGS: 116 16:15:16 -163.021811 10.3579 BFGS: 117 16:15:16 -163.086441 10.4349 BFGS: 118 16:15:16 -163.150992 10.4660 BFGS: 119 16:15:16 -163.215302 10.4597 BFGS: 120 16:15:16 -163.279228 10.4232 BFGS: 121 16:15:16 -163.342656 10.3622 BFGS: 122 16:15:16 -163.405487 10.2817 BFGS: 123 16:15:16 -163.467645 10.1854 BFGS: 124 16:15:16 -163.529062 10.0768 BFGS: 125 16:15:16 -163.589690 9.9583 BFGS: 126 16:15:16 -163.649477 9.8323 BFGS: 127 16:15:16 -163.708400 9.6999 BFGS: 128 16:15:16 -163.766409 9.5637 BFGS: 129 16:15:16 -163.823517 9.4217 BFGS: 130 16:15:16 -163.879622 9.2816 BFGS: 131 16:15:16 -163.934889 9.1270 BFGS: 132 16:15:16 -163.988850 9.0041 BFGS: 133 16:15:16 -164.042714 8.7775 BFGS: 134 16:15:16 -164.092635 8.8689 BFGS: 135 16:15:16 -164.165329 6.6577 BFGS: 136 16:15:16 -164.237658 9.4964 BFGS: 137 16:15:16 -164.317201 1.4300 BFGS: 138 16:15:16 -164.348233 6.8618 BFGS: 139 16:15:16 -164.370327 5.6738 BFGS: 140 16:15:16 -164.432513 3.0843 BFGS: 141 16:15:16 -164.440382 0.4482 BFGS: 142 16:15:16 -164.441828 1.8945 BFGS: 143 16:15:16 -164.442518 0.9742 BFGS: 144 16:15:16 -164.442581 0.9739 BFGS: 145 16:15:16 -164.443261 1.1475 BFGS: 146 16:15:16 -164.444236 1.1987 BFGS: 147 16:15:17 -164.447666 1.7745 BFGS: 148 16:15:17 -164.453276 2.4805 BFGS: 149 16:15:17 -164.460598 2.8631 BFGS: 150 16:15:17 -164.469422 2.9516 BFGS: 151 16:15:17 -164.479153 2.7863 BFGS: 152 16:15:17 -164.488841 2.3896 BFGS: 153 16:15:17 -164.497285 1.7854 BFGS: 154 16:15:17 -164.503119 0.9729 BFGS: 155 16:15:17 -164.504730 0.4068 BFGS: 156 16:15:17 -164.504781 0.4306 BFGS: 157 16:15:17 -164.504821 0.4738 BFGS: 158 16:15:17 -164.504831 0.4711 BFGS: 159 16:15:17 -164.504944 0.4703 BFGS: 160 16:15:17 -164.505209 0.4677 BFGS: 161 16:15:17 -164.505941 0.7315 BFGS: 162 16:15:17 -164.507815 1.3858 BFGS: 163 16:15:18 -164.512258 2.3138 BFGS: 164 16:15:18 -164.519038 3.1208 BFGS: 165 16:15:18 -164.528485 3.8136 BFGS: 166 16:15:18 -164.540488 4.4082 BFGS: 167 16:15:18 -164.554807 4.9213 BFGS: 168 16:15:18 -164.571191 5.3666 BFGS: 169 16:15:18 -164.589412 5.7550 BFGS: 170 16:15:18 -164.609276 6.0946 BFGS: 171 16:15:18 -164.630612 6.3920 BFGS: 172 16:15:18 -164.653276 6.6521 BFGS: 173 16:15:18 -164.677139 6.8789 BFGS: 174 16:15:18 -164.702083 7.0757 BFGS: 175 16:15:18 -164.728003 7.2448 BFGS: 176 16:15:18 -164.754798 7.3887 BFGS: 177 16:15:18 -164.782374 7.5090 BFGS: 178 16:15:18 -164.810640 7.6075 BFGS: 179 16:15:18 -164.839509 7.6856 BFGS: 180 16:15:18 -164.868894 7.7445 BFGS: 181 16:15:18 -164.898716 7.7857 BFGS: 182 16:15:18 -164.928888 7.8098 BFGS: 183 16:15:18 -164.959351 7.8197 BFGS: 184 16:15:18 -164.989966 7.8097 BFGS: 185 16:15:19 -165.020913 7.8076 BFGS: 186 16:15:19 -165.051039 7.6981 BFGS: 187 16:15:19 -165.085126 8.0377 BFGS: 188 16:15:19 -165.112414 7.6141 BFGS: 189 16:15:19 -165.143560 7.6451 BFGS: 190 16:15:19 -165.173492 7.5440 BFGS: 191 16:15:19 -165.203536 7.4711 BFGS: 192 16:15:19 -165.233220 7.3764 BFGS: 193 16:15:19 -165.262672 7.2822 BFGS: 194 16:15:19 -165.291748 7.1769 BFGS: 195 16:15:19 -165.320470 7.0692 BFGS: 196 16:15:19 -165.348745 6.9524 BFGS: 197 16:15:19 -165.376587 6.8342 BFGS: 198 16:15:19 -165.403906 6.7065 BFGS: 199 16:15:19 -165.430744 6.5809 BFGS: 200 16:15:19 -165.456970 6.4408 BFGS: 201 16:15:19 -165.482731 6.3158 BFGS: 202 16:15:19 -165.507690 6.1497 BFGS: 203 16:15:20 -165.532468 6.0641 BFGS: 204 16:15:20 -165.555666 5.7847 BFGS: 205 16:15:20 -165.580209 5.9399 BFGS: 206 16:15:20 -165.601477 5.4983 BFGS: 207 16:15:20 -165.623999 5.5101 BFGS: 208 16:15:21 -165.644863 5.2816 BFGS: 209 16:15:21 -165.665468 5.1635 BFGS: 210 16:15:21 -165.685158 4.9817 BFGS: 211 16:15:21 -165.704287 4.8390 BFGS: 212 16:15:22 -165.722617 4.6647 BFGS: 213 16:15:22 -165.740321 4.5161 BFGS: 214 16:15:22 -165.757244 4.3402 BFGS: 215 16:15:23 -165.773533 4.1932 BFGS: 216 16:15:23 -165.789023 4.0086 BFGS: 217 16:15:23 -165.803914 3.8746 BFGS: 218 16:15:23 -165.817938 3.6633 BFGS: 219 16:15:23 -165.831484 3.5783 BFGS: 220 16:15:23 -165.843956 3.2805 BFGS: 221 16:15:23 -165.856267 3.3367 BFGS: 222 16:15:24 -165.867214 2.9316 BFGS: 223 16:15:24 -165.878043 2.9671 BFGS: 224 16:15:24 -165.887778 2.6824 BFGS: 225 16:15:24 -165.897029 2.5956 BFGS: 226 16:15:24 -165.905462 2.3796 BFGS: 227 16:15:24 -165.913284 2.2555 BFGS: 228 16:15:24 -165.920368 2.0586 BFGS: 229 16:15:24 -165.926817 1.9273 BFGS: 230 16:15:24 -165.932556 1.7315 BFGS: 231 16:15:24 -165.937662 1.6084 BFGS: 232 16:15:25 -165.942074 1.3975 BFGS: 233 16:15:25 -165.945871 1.3079 BFGS: 234 16:15:25 -165.948983 1.0428 BFGS: 235 16:15:25 -165.951511 1.0808 BFGS: 236 16:15:25 -165.953371 0.6959 BFGS: 237 16:15:25 -165.954685 1.2051 BFGS: 238 16:15:25 -165.955470 0.7006 BFGS: 239 16:15:25 -165.955917 1.0116 BFGS: 240 16:15:26 -165.956739 0.9851 BFGS: 241 16:15:26 -165.959400 1.3226 BFGS: 242 16:15:26 -165.963563 1.5835 BFGS: 243 16:15:26 -165.970559 1.3696 BFGS: 244 16:15:26 -165.973880 0.6090 BFGS: 245 16:15:27 -165.976168 0.7283 BFGS: 246 16:15:27 -165.977555 0.1022 BFGS: 247 16:15:27 -165.978312 0.3110 BFGS: 248 16:15:27 -165.978429 0.2973 BFGS: 249 16:15:27 -165.978449 0.1594 BFGS: 250 16:15:28 -165.978452 0.0244 BFGS: 251 16:15:28 -165.978458 0.0426 BFGS: 252 16:15:28 -165.978464 0.0506 BFGS: 253 16:15:28 -165.978465 0.0239 BFGS: 254 16:15:28 -165.978465 0.0059 BFGS: 255 16:15:28 -165.978466 0.0045 BFGS: 256 16:15:29 -165.978466 0.0040 BFGS: 257 16:15:29 -165.978466 0.0009 BFGS: 258 16:15:29 -165.978466 0.0001 BFGS: 259 16:15:30 -165.978466 0.0000 BFGS: 260 16:15:30 -165.978466 0.0000 BFGS: 261 16:15:30 -165.978466 0.0000 Minimization converged after 261 steps. Maximum force component: 4.445015520783261e-10 eV/Angstrom Maximum stress component: 9.056167893314995e-12 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', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.29606203e-33 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.41104536e-01 1.58895464e-01 4.83491522e-01] [8.41104536e-01 6.82209071e-01 4.83491522e-01] [3.17790929e-01 1.58895464e-01 4.83491522e-01] [1.58895464e-01 8.41104536e-01 5.16508478e-01] [6.82209071e-01 8.41104536e-01 5.16508478e-01] [1.58895464e-01 3.17790929e-01 5.16508478e-01] [5.07771202e-01 4.92228798e-01 8.16824856e-01] [5.07771202e-01 1.55424046e-02 8.16824856e-01] [9.84457595e-01 4.92228798e-01 8.16824856e-01] [8.25562131e-01 1.74437869e-01 8.49841811e-01] [3.48875738e-01 1.74437869e-01 8.49841811e-01] [8.25562131e-01 6.51124262e-01 8.49841811e-01] [1.74437869e-01 8.25562131e-01 1.50158189e-01] [1.74437869e-01 3.48875738e-01 1.50158189e-01] [6.51124262e-01 8.25562131e-01 1.50158189e-01] [4.92228798e-01 5.07771202e-01 1.83175144e-01] [1.55424046e-02 5.07771202e-01 1.83175144e-01] [4.92228798e-01 9.84457595e-01 1.83175144e-01] [9.26129516e-01 7.38704842e-02 5.78734795e-01] [9.26129516e-01 8.52259032e-01 5.78734795e-01] [1.47740968e-01 7.38704842e-02 5.78734795e-01] [7.38704842e-02 9.26129516e-01 4.21265205e-01] [8.52259032e-01 9.26129516e-01 4.21265205e-01] [7.38704842e-02 1.47740968e-01 4.21265205e-01] [5.92796183e-01 4.07203817e-01 9.12068128e-01] [5.92796183e-01 1.85592365e-01 9.12068128e-01] [8.14407635e-01 4.07203817e-01 9.12068128e-01] [7.40537151e-01 2.59462849e-01 7.54598539e-01] [5.18925698e-01 2.59462849e-01 7.54598539e-01] [7.40537151e-01 4.81074302e-01 7.54598539e-01] [2.59462849e-01 7.40537151e-01 2.45401461e-01] [2.59462849e-01 5.18925698e-01 2.45401461e-01] [4.81074302e-01 7.40537151e-01 2.45401461e-01] [4.07203817e-01 5.92796183e-01 8.79318721e-02] [1.85592365e-01 5.92796183e-01 8.79318721e-02] [4.07203817e-01 8.14407635e-01 8.79318721e-02] [0.00000000e+00 0.00000000e+00 1.17797779e-01] [1.00000000e+00 1.00000000e+00 8.82202221e-01] [6.66666667e-01 3.33333333e-01 4.51131112e-01] [6.66666667e-01 3.33333333e-01 2.15535555e-01] [3.33333333e-01 6.66666667e-01 7.84464445e-01] [3.33333333e-01 6.66666667e-01 5.48868888e-01]] cellpar = Cell([[4.743870132367187, 6.547362958784198e-17, -7.400789790917197e-18], [-2.3719350661835934, 4.1083120468842065, 3.286437499710541e-17], [3.165722508218336e-17, 9.761141828584748e-16, 12.34610156120956]]) forces = [[-3.89818092e-32 2.25061581e-32 4.32860305e-29] [-1.29939364e-32 -6.75184742e-32 8.65720609e-30] [ 1.10991765e-46 3.42230364e-45 4.32860305e-29] [-1.48979047e-11 8.60130929e-12 4.44501552e-10] [ 2.67207563e-27 -1.72026186e-11 4.44501552e-10] [ 1.48979047e-11 8.60130929e-12 4.44501552e-10] [ 1.48979047e-11 -8.60130929e-12 -4.44501552e-10] [-1.48979047e-11 -8.60130929e-12 -4.44501552e-10] [ 1.05530682e-26 1.72026186e-11 -4.44501552e-10] [-1.48979047e-11 8.60130929e-12 4.44501552e-10] [-1.24691021e-26 -1.72026186e-11 4.44501552e-10] [ 1.48979047e-11 8.60130929e-12 4.44501552e-10] [ 1.48979047e-11 -8.60130929e-12 -4.44501552e-10] [-1.48979047e-11 -8.60130929e-12 -4.44501552e-10] [ 7.32189393e-27 1.72026186e-11 -4.44501552e-10] [-1.48979047e-11 8.60130929e-12 4.44501552e-10] [ 4.28766276e-27 -1.72026186e-11 4.44501552e-10] [ 1.48979047e-11 8.60130929e-12 4.44501552e-10] [ 1.48979047e-11 -8.60130929e-12 -4.44501552e-10] [-1.48979047e-11 -8.60130929e-12 -4.44501552e-10] [-4.88855627e-27 1.72026186e-11 -4.44501552e-10] [ 3.57419158e-11 -2.06356047e-11 8.06924643e-11] [-1.24786720e-26 4.12712094e-11 8.06924643e-11] [-3.57419158e-11 -2.06356047e-11 8.06924643e-11] [-3.57419158e-11 2.06356047e-11 -8.06924643e-11] [ 3.57419158e-11 2.06356047e-11 -8.06924643e-11] [ 1.83401270e-26 -4.12712094e-11 -8.06924643e-11] [ 3.57419158e-11 -2.06356047e-11 8.06924643e-11] [-1.12768849e-26 4.12712094e-11 8.06924643e-11] [-3.57419158e-11 -2.06356047e-11 8.06924643e-11] [-3.57419158e-11 2.06356047e-11 -8.06924643e-11] [ 3.57419158e-11 2.06356047e-11 -8.06924643e-11] [ 8.64660418e-27 -4.12712094e-11 -8.06924643e-11] [ 3.57419158e-11 -2.06356047e-11 8.06924643e-11] [-1.63107397e-26 4.12712094e-11 8.06924643e-11] [-3.57419158e-11 -2.06356047e-11 8.06924643e-11] [-3.57419158e-11 2.06356047e-11 -8.06924643e-11] [ 3.57419158e-11 2.06356047e-11 -8.06924643e-11] [ 1.95419140e-26 -4.12712094e-11 -8.06924643e-11] [ 6.99403578e-29 2.34034439e-27 2.95465226e-11] [-7.65932532e-29 -2.33746360e-27 -2.95465226e-11] [ 7.05640667e-29 2.33998429e-27 2.95465226e-11] [-7.09798727e-29 -2.33602321e-27 -2.95465226e-11] [ 6.91087458e-29 2.34178479e-27 2.95465226e-11] [-7.53458353e-29 -2.33602321e-27 -2.95465226e-11]] stress = [9.05616789e-12 9.05616789e-12 7.70757861e-12 3.98335821e-27 1.63443738e-27 4.06018915e-27] energy per atom = -3.6884103487643167 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0