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 13:24:26 -125.968110 1.435145 BFGS: 1 13:24:26 -127.727473 16.468270 BFGS: 2 13:24:26 -128.826321 7.772906 BFGS: 3 13:24:27 -128.120984 2.705206 BFGS: 4 13:24:27 -129.308209 1.953573 BFGS: 5 13:24:27 -130.710911 1.726654 BFGS: 6 13:24:27 -132.402370 2.026438 BFGS: 7 13:24:27 -134.188236 2.046939 BFGS: 8 13:24:27 -136.011591 2.058847 BFGS: 9 13:24:28 -137.845312 2.063187 BFGS: 10 13:24:28 -139.680225 2.060903 BFGS: 11 13:24:28 -141.511478 2.052808 BFGS: 12 13:24:28 -143.004857 1.222516 BFGS: 13 13:24:29 -143.260988 1.402205 BFGS: 14 13:24:29 -143.462228 1.391822 BFGS: 15 13:24:29 -143.868464 1.292653 BFGS: 16 13:24:29 -144.171309 1.421638 BFGS: 17 13:24:29 -144.468862 1.430489 BFGS: 18 13:24:30 -144.745064 1.393616 BFGS: 19 13:24:30 -145.003189 1.347098 BFGS: 20 13:24:30 -145.248301 1.305085 BFGS: 21 13:24:30 -145.485099 1.315858 BFGS: 22 13:24:31 -145.717421 1.327921 BFGS: 23 13:24:31 -145.948730 1.337583 BFGS: 24 13:24:31 -146.184895 1.331387 BFGS: 25 13:24:31 -146.547655 2.595279 BFGS: 26 13:24:32 -146.974518 6.256386 BFGS: 27 13:24:32 -147.552792 13.634957 BFGS: 28 13:24:32 -148.167827 21.982695 BFGS: 29 13:24:32 -148.719712 21.409635 BFGS: 30 13:24:32 -149.127010 5.524313 BFGS: 31 13:24:33 -149.422004 18.094347 BFGS: 32 13:24:33 -150.047346 17.915494 BFGS: 33 13:24:33 -150.723568 16.522174 BFGS: 34 13:24:33 -151.348284 16.679318 BFGS: 35 13:24:34 -151.929264 16.466030 BFGS: 36 13:24:34 -152.508551 11.463916 BFGS: 37 13:24:34 -153.015379 7.736146 BFGS: 38 13:24:34 -153.477143 5.942530 BFGS: 39 13:24:35 -153.911979 4.885932 BFGS: 40 13:24:35 -154.324503 4.221732 BFGS: 41 13:24:35 -154.718521 3.904442 BFGS: 42 13:24:35 -155.105030 4.197767 BFGS: 43 13:24:36 -155.825274 6.407817 BFGS: 44 13:24:36 -157.924025 21.738703 BFGS: 45 13:24:36 -156.697041 14.598908 BFGS: 46 13:24:36 -157.486961 12.500113 BFGS: 47 13:24:36 -158.933804 15.808747 BFGS: 48 13:24:37 -158.629284 18.029551 BFGS: 49 13:24:37 -159.622590 19.479140 BFGS: 50 13:24:37 -160.006867 3.768019 BFGS: 51 13:24:37 -160.248480 15.913575 BFGS: 52 13:24:38 -160.434539 11.530390 BFGS: 53 13:24:38 -160.608029 9.583851 BFGS: 54 13:24:38 -160.745188 7.946655 BFGS: 55 13:24:38 -160.836326 6.209859 BFGS: 56 13:24:39 -160.896768 4.538104 BFGS: 57 13:24:39 -160.937382 4.238601 BFGS: 58 13:24:39 -160.987205 4.032408 BFGS: 59 13:24:39 -161.034315 4.388057 BFGS: 60 13:24:40 -161.089486 4.419575 BFGS: 61 13:24:40 -161.152231 4.472983 BFGS: 62 13:24:40 -161.221366 4.446747 BFGS: 63 13:24:40 -161.295170 4.371613 BFGS: 64 13:24:41 -161.372346 4.247746 BFGS: 65 13:24:41 -161.451694 4.082724 BFGS: 66 13:24:41 -161.532076 3.881089 BFGS: 67 13:24:41 -161.612374 3.648191 BFGS: 68 13:24:41 -161.691493 3.389383 BFGS: 69 13:24:42 -161.768391 3.110538 BFGS: 70 13:24:42 -161.842103 2.818017 BFGS: 71 13:24:42 -161.911774 2.518822 BFGS: 72 13:24:42 -161.976687 2.220760 BFGS: 73 13:24:43 -162.036280 1.932763 BFGS: 74 13:24:43 -162.090164 1.665362 BFGS: 75 13:24:43 -162.138144 1.431141 BFGS: 76 13:24:43 -162.180240 1.244458 BFGS: 77 13:24:43 -162.216713 1.118677 BFGS: 78 13:24:44 -162.248074 1.059722 BFGS: 79 13:24:44 -162.275062 1.060230 BFGS: 80 13:24:44 -162.298537 1.102527 BFGS: 81 13:24:44 -162.319299 1.168529 BFGS: 82 13:24:45 -162.337942 1.246178 BFGS: 83 13:24:45 -162.354833 1.329299 BFGS: 84 13:24:45 -162.370199 1.415020 BFGS: 85 13:24:45 -162.384185 1.501993 BFGS: 86 13:24:45 -162.396900 1.589673 BFGS: 87 13:24:46 -162.408427 1.678106 BFGS: 88 13:24:46 -162.418843 1.767894 BFGS: 89 13:24:46 -162.428222 1.860284 BFGS: 90 13:24:46 -162.436651 1.957396 BFGS: 91 13:24:47 -162.444247 2.062750 BFGS: 92 13:24:47 -162.451194 2.182522 BFGS: 93 13:24:47 -162.457857 2.329478 BFGS: 94 13:24:47 -162.463559 2.472237 BFGS: 95 13:24:47 -162.469140 2.588493 BFGS: 96 13:24:48 -162.474015 2.654226 BFGS: 97 13:24:48 -162.477241 2.658274 BFGS: 98 13:24:48 -162.478977 2.623278 BFGS: 99 13:24:48 -162.479822 2.586391 BFGS: 100 13:24:49 -162.480167 2.538132 BFGS: 101 13:24:49 -162.480300 2.518950 BFGS: 102 13:24:49 -162.480337 2.485648 BFGS: 103 13:24:49 -162.480389 2.443302 BFGS: 104 13:24:49 -162.480580 2.350827 BFGS: 105 13:24:50 -162.480991 2.293120 BFGS: 106 13:24:50 -162.486135 1.830916 BFGS: 107 13:24:50 -162.496182 2.160870 BFGS: 108 13:24:50 -162.532471 4.477853 BFGS: 109 13:24:51 -162.591239 6.695197 BFGS: 110 13:24:51 -162.647261 7.918156 BFGS: 111 13:24:51 -162.706196 8.736416 BFGS: 112 13:24:51 -162.767173 9.312094 BFGS: 113 13:24:51 -162.829666 9.724887 BFGS: 114 13:24:52 -162.893157 10.019613 BFGS: 115 13:24:52 -162.957307 10.224163 BFGS: 116 13:24:52 -163.021811 10.357943 BFGS: 117 13:24:52 -163.086441 10.434884 BFGS: 118 13:24:52 -163.150992 10.465953 BFGS: 119 13:24:53 -163.215302 10.459673 BFGS: 120 13:24:53 -163.279228 10.423204 BFGS: 121 13:24:53 -163.342656 10.362237 BFGS: 122 13:24:53 -163.405487 10.281712 BFGS: 123 13:24:53 -163.467645 10.185431 BFGS: 124 13:24:54 -163.529062 10.076850 BFGS: 125 13:24:54 -163.589690 9.958292 BFGS: 126 13:24:54 -163.649477 9.832341 BFGS: 127 13:24:54 -163.708400 9.699857 BFGS: 128 13:24:54 -163.766409 9.563661 BFGS: 129 13:24:55 -163.823517 9.421673 BFGS: 130 13:24:55 -163.879622 9.281606 BFGS: 131 13:24:55 -163.934889 9.126998 BFGS: 132 13:24:55 -163.988850 9.004116 BFGS: 133 13:24:55 -164.042714 8.777536 BFGS: 134 13:24:56 -164.092635 8.868891 BFGS: 135 13:24:56 -164.165329 6.657664 BFGS: 136 13:24:56 -164.237658 9.496355 BFGS: 137 13:24:56 -164.317201 1.430031 BFGS: 138 13:24:56 -164.348233 6.861823 BFGS: 139 13:24:57 -164.370327 5.673755 BFGS: 140 13:24:57 -164.432513 3.084330 BFGS: 141 13:24:57 -164.440382 0.448171 BFGS: 142 13:24:57 -164.441828 1.894492 BFGS: 143 13:24:57 -164.442518 0.974192 BFGS: 144 13:24:58 -164.442581 0.973875 BFGS: 145 13:24:58 -164.443261 1.147483 BFGS: 146 13:24:58 -164.444236 1.198663 BFGS: 147 13:24:58 -164.447666 1.774468 BFGS: 148 13:24:58 -164.453276 2.480458 BFGS: 149 13:24:59 -164.460598 2.863147 BFGS: 150 13:24:59 -164.469422 2.951646 BFGS: 151 13:24:59 -164.479153 2.786320 BFGS: 152 13:24:59 -164.488841 2.389622 BFGS: 153 13:25:00 -164.497285 1.785384 BFGS: 154 13:25:00 -164.503119 0.972943 BFGS: 155 13:25:00 -164.504730 0.406823 BFGS: 156 13:25:00 -164.504781 0.430583 BFGS: 157 13:25:00 -164.504821 0.473784 BFGS: 158 13:25:01 -164.504831 0.471110 BFGS: 159 13:25:01 -164.504944 0.470335 BFGS: 160 13:25:01 -164.505209 0.467652 BFGS: 161 13:25:01 -164.505941 0.731451 BFGS: 162 13:25:01 -164.507815 1.385791 BFGS: 163 13:25:02 -164.512258 2.313766 BFGS: 164 13:25:02 -164.519038 3.120777 BFGS: 165 13:25:02 -164.528485 3.813589 BFGS: 166 13:25:02 -164.540488 4.408211 BFGS: 167 13:25:02 -164.554807 4.921318 BFGS: 168 13:25:02 -164.571191 5.366635 BFGS: 169 13:25:03 -164.589412 5.754957 BFGS: 170 13:25:03 -164.609276 6.094595 BFGS: 171 13:25:03 -164.630612 6.391978 BFGS: 172 13:25:03 -164.653276 6.652109 BFGS: 173 13:25:04 -164.677139 6.878943 BFGS: 174 13:25:04 -164.702083 7.075651 BFGS: 175 13:25:04 -164.728003 7.244833 BFGS: 176 13:25:04 -164.754798 7.388661 BFGS: 177 13:25:04 -164.782374 7.509001 BFGS: 178 13:25:05 -164.810640 7.607471 BFGS: 179 13:25:05 -164.839509 7.685555 BFGS: 180 13:25:05 -164.868894 7.744509 BFGS: 181 13:25:05 -164.898716 7.785737 BFGS: 182 13:25:05 -164.928888 7.809841 BFGS: 183 13:25:06 -164.959351 7.819685 BFGS: 184 13:25:06 -164.989966 7.809734 BFGS: 185 13:25:06 -165.020913 7.807596 BFGS: 186 13:25:06 -165.051039 7.698090 BFGS: 187 13:25:06 -165.085126 8.037710 BFGS: 188 13:25:07 -165.112414 7.614110 BFGS: 189 13:25:07 -165.143560 7.645117 BFGS: 190 13:25:07 -165.173492 7.543979 BFGS: 191 13:25:07 -165.203536 7.471062 BFGS: 192 13:25:07 -165.233220 7.376402 BFGS: 193 13:25:08 -165.262672 7.282242 BFGS: 194 13:25:08 -165.291748 7.176879 BFGS: 195 13:25:08 -165.320470 7.069171 BFGS: 196 13:25:08 -165.348745 6.952432 BFGS: 197 13:25:08 -165.376587 6.834180 BFGS: 198 13:25:09 -165.403906 6.706500 BFGS: 199 13:25:09 -165.430744 6.580932 BFGS: 200 13:25:09 -165.456970 6.440770 BFGS: 201 13:25:09 -165.482731 6.315789 BFGS: 202 13:25:09 -165.507690 6.149733 BFGS: 203 13:25:10 -165.532468 6.064149 BFGS: 204 13:25:10 -165.555666 5.784739 BFGS: 205 13:25:10 -165.580209 5.939890 BFGS: 206 13:25:10 -165.601477 5.498308 BFGS: 207 13:25:10 -165.623999 5.510105 BFGS: 208 13:25:11 -165.644863 5.281626 BFGS: 209 13:25:11 -165.665468 5.163523 BFGS: 210 13:25:11 -165.685158 4.981665 BFGS: 211 13:25:11 -165.704287 4.839045 BFGS: 212 13:25:11 -165.722617 4.664678 BFGS: 213 13:25:11 -165.740321 4.516104 BFGS: 214 13:25:12 -165.757244 4.340170 BFGS: 215 13:25:12 -165.773533 4.193172 BFGS: 216 13:25:12 -165.789023 4.008620 BFGS: 217 13:25:12 -165.803914 3.874633 BFGS: 218 13:25:12 -165.817938 3.663305 BFGS: 219 13:25:13 -165.831484 3.578279 BFGS: 220 13:25:13 -165.843956 3.280459 BFGS: 221 13:25:13 -165.856267 3.336734 BFGS: 222 13:25:13 -165.867214 2.931647 BFGS: 223 13:25:13 -165.878043 2.967102 BFGS: 224 13:25:14 -165.887778 2.682383 BFGS: 225 13:25:14 -165.897029 2.595574 BFGS: 226 13:25:14 -165.905462 2.379567 BFGS: 227 13:25:14 -165.913284 2.255545 BFGS: 228 13:25:15 -165.920368 2.058627 BFGS: 229 13:25:15 -165.926817 1.927334 BFGS: 230 13:25:15 -165.932556 1.731507 BFGS: 231 13:25:15 -165.937662 1.608425 BFGS: 232 13:25:15 -165.942074 1.397501 BFGS: 233 13:25:16 -165.945871 1.307948 BFGS: 234 13:25:16 -165.948983 1.042759 BFGS: 235 13:25:16 -165.951511 1.080786 BFGS: 236 13:25:16 -165.953371 0.695938 BFGS: 237 13:25:17 -165.954685 1.205137 BFGS: 238 13:25:17 -165.955470 0.700555 BFGS: 239 13:25:17 -165.955917 1.011648 BFGS: 240 13:25:17 -165.956739 0.985132 BFGS: 241 13:25:17 -165.959400 1.322556 BFGS: 242 13:25:18 -165.963563 1.583483 BFGS: 243 13:25:18 -165.970559 1.369608 BFGS: 244 13:25:18 -165.973880 0.608996 BFGS: 245 13:25:18 -165.976168 0.728262 BFGS: 246 13:25:19 -165.977555 0.102181 BFGS: 247 13:25:19 -165.978312 0.311028 BFGS: 248 13:25:19 -165.978429 0.297287 BFGS: 249 13:25:19 -165.978449 0.159376 BFGS: 250 13:25:19 -165.978452 0.024414 BFGS: 251 13:25:20 -165.978458 0.042586 BFGS: 252 13:25:20 -165.978464 0.050576 BFGS: 253 13:25:20 -165.978465 0.023926 BFGS: 254 13:25:20 -165.978465 0.005929 BFGS: 255 13:25:21 -165.978466 0.004540 BFGS: 256 13:25:21 -165.978466 0.003994 BFGS: 257 13:25:21 -165.978466 0.000925 BFGS: 258 13:25:21 -165.978466 0.000060 BFGS: 259 13:25:21 -165.978466 0.000000 BFGS: 260 13:25:22 -165.978466 0.000000 BFGS: 261 13:25:22 -165.978466 0.000000 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