element(s): ['B', 'C'] 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: ['5.6550523', '2.1452831', '0.11908067', '0.30348774', '0.81837974', '0.50756755', '0.82402382'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'C'] representative atom coordinates = [[0. 0. 0. ] [0.82836933 0.17163067 0.47511841] [0.89451458 0.10548542 0.61305297] [0. 0. 0.11908067]] spacegroup = 166 cell = [[5.6551, 0, 0], [-2.82755, 4.8974602609414, 0], [0, 0, 12.1317]] ========================================= Step Time Energy fmax BFGS: 0 13:39:29 -92.725311 2.7750 BFGS: 1 13:39:29 -93.251314 3.3709 BFGS: 2 13:39:29 -94.115403 1.4318 BFGS: 3 13:39:29 -95.558721 1.4598 BFGS: 4 13:39:30 -97.048827 1.7516 BFGS: 5 13:39:30 -100.156789 10.9434 BFGS: 6 13:39:30 -101.816497 17.9776 BFGS: 7 13:39:30 -103.600691 18.7119 BFGS: 8 13:39:30 -105.638677 16.8857 BFGS: 9 13:39:30 -108.161694 18.5835 BFGS: 10 13:39:30 -111.112520 3.5231 BFGS: 11 13:39:31 -112.973166 15.5057 BFGS: 12 13:39:31 -115.123707 4.3674 BFGS: 13 13:39:31 -117.647294 2.7105 BFGS: 14 13:39:31 -120.359194 2.9550 BFGS: 15 13:39:31 -123.174440 3.1113 BFGS: 16 13:39:31 -126.018768 2.9730 BFGS: 17 13:39:31 -127.889832 4.3239 BFGS: 18 13:39:31 -129.137283 8.5540 BFGS: 19 13:39:31 -132.233378 6.3176 BFGS: 20 13:39:31 -134.417782 5.4311 BFGS: 21 13:39:31 -136.241513 3.3530 BFGS: 22 13:39:31 -139.159033 2.2901 BFGS: 23 13:39:31 -136.248093 5.9044 BFGS: 24 13:39:31 -140.170258 2.3428 BFGS: 25 13:39:31 -140.299260 2.0250 BFGS: 26 13:39:31 -140.531993 1.3457 BFGS: 27 13:39:31 -140.602662 1.3666 BFGS: 28 13:39:31 -140.663310 1.2548 BFGS: 29 13:39:31 -140.763137 1.0795 BFGS: 30 13:39:31 -140.850410 0.9432 BFGS: 31 13:39:31 -140.925479 0.8281 BFGS: 32 13:39:31 -140.983439 0.6391 BFGS: 33 13:39:31 -141.018191 0.5036 BFGS: 34 13:39:31 -141.025819 0.4534 BFGS: 35 13:39:31 -141.028736 0.4473 BFGS: 36 13:39:31 -141.033206 0.4509 BFGS: 37 13:39:31 -141.038592 0.4528 BFGS: 38 13:39:31 -141.048970 0.4366 BFGS: 39 13:39:31 -141.061247 0.3834 BFGS: 40 13:39:31 -141.069164 0.3093 BFGS: 41 13:39:31 -141.070901 0.2686 BFGS: 42 13:39:31 -141.071156 0.2584 BFGS: 43 13:39:31 -141.071315 0.2555 BFGS: 44 13:39:31 -141.071752 0.2514 BFGS: 45 13:39:31 -141.072822 0.2532 BFGS: 46 13:39:31 -141.075885 0.2542 BFGS: 47 13:39:31 -141.081708 0.2705 BFGS: 48 13:39:31 -141.087615 0.3066 BFGS: 49 13:39:31 -141.093810 0.3362 BFGS: 50 13:39:31 -141.100411 0.3588 BFGS: 51 13:39:31 -141.111569 0.3852 BFGS: 52 13:39:31 -141.122845 0.4122 BFGS: 53 13:39:31 -141.134263 0.4367 BFGS: 54 13:39:32 -141.145948 0.4528 BFGS: 55 13:39:32 -141.158074 0.4806 BFGS: 56 13:39:32 -141.170415 0.5234 BFGS: 57 13:39:32 -141.182760 0.5617 BFGS: 58 13:39:32 -141.195024 0.5960 BFGS: 59 13:39:32 -141.207130 0.6267 BFGS: 60 13:39:32 -141.218997 0.6542 BFGS: 61 13:39:32 -141.230550 0.6788 BFGS: 62 13:39:32 -141.241741 0.7010 BFGS: 63 13:39:32 -141.252544 0.7211 BFGS: 64 13:39:32 -141.262961 0.7392 BFGS: 65 13:39:32 -141.273015 0.7557 BFGS: 66 13:39:32 -141.282740 0.7706 BFGS: 67 13:39:32 -141.292179 0.7841 BFGS: 68 13:39:32 -141.301370 0.7962 BFGS: 69 13:39:32 -141.310353 0.8071 BFGS: 70 13:39:32 -141.319161 0.8167 BFGS: 71 13:39:32 -141.327823 0.8252 BFGS: 72 13:39:32 -141.336365 0.8325 BFGS: 73 13:39:32 -141.344809 0.8386 BFGS: 74 13:39:32 -141.353174 0.8437 BFGS: 75 13:39:32 -141.361476 0.8476 BFGS: 76 13:39:32 -141.369730 0.8505 BFGS: 77 13:39:32 -141.377955 0.8534 BFGS: 78 13:39:32 -141.386020 0.8594 BFGS: 79 13:39:32 -141.393692 0.8679 BFGS: 80 13:39:32 -141.401126 0.8768 BFGS: 81 13:39:32 -141.408380 0.8851 BFGS: 82 13:39:32 -141.415505 0.8926 BFGS: 83 13:39:32 -141.422554 0.8991 BFGS: 84 13:39:32 -141.429578 0.9048 BFGS: 85 13:39:32 -141.436619 0.9097 BFGS: 86 13:39:32 -141.443717 0.9120 BFGS: 87 13:39:32 -141.450699 0.9118 BFGS: 88 13:39:32 -141.457243 0.9143 BFGS: 89 13:39:32 -141.463453 0.9185 BFGS: 90 13:39:32 -141.469406 0.9239 BFGS: 91 13:39:32 -141.475211 0.9303 BFGS: 92 13:39:32 -141.481021 0.9372 BFGS: 93 13:39:32 -141.486987 0.9441 BFGS: 94 13:39:32 -141.493236 0.9507 BFGS: 95 13:39:32 -141.499862 0.9564 BFGS: 96 13:39:32 -141.506941 0.9609 BFGS: 97 13:39:32 -141.514536 0.9638 BFGS: 98 13:39:32 -141.522704 0.9648 BFGS: 99 13:39:32 -141.531499 0.9636 BFGS: 100 13:39:33 -141.540975 0.9600 BFGS: 101 13:39:33 -141.551186 0.9537 BFGS: 102 13:39:33 -141.562185 0.9443 BFGS: 103 13:39:33 -141.574027 0.9316 BFGS: 104 13:39:33 -141.586762 0.9152 BFGS: 105 13:39:33 -141.600440 0.8948 BFGS: 106 13:39:33 -141.615106 0.8697 BFGS: 107 13:39:33 -141.630792 0.8395 BFGS: 108 13:39:33 -141.647516 0.8159 BFGS: 109 13:39:33 -141.665267 0.8005 BFGS: 110 13:39:33 -141.683989 0.7842 BFGS: 111 13:39:33 -141.703532 0.7675 BFGS: 112 13:39:33 -141.723567 0.7516 BFGS: 113 13:39:33 -141.743271 0.7380 BFGS: 114 13:39:33 -141.759033 0.7300 BFGS: 115 13:39:33 -141.761961 0.7178 BFGS: 116 13:39:33 -141.765812 0.6947 BFGS: 117 13:39:33 -141.767967 0.6746 BFGS: 118 13:39:33 -141.769130 0.6567 BFGS: 119 13:39:33 -141.769667 0.6470 BFGS: 120 13:39:33 -141.770341 0.6349 BFGS: 121 13:39:33 -141.771186 0.6250 BFGS: 122 13:39:33 -141.774054 0.6006 BFGS: 123 13:39:33 -141.779194 0.5668 BFGS: 124 13:39:33 -141.788613 0.5138 BFGS: 125 13:39:33 -141.806340 0.4187 BFGS: 126 13:39:33 -141.848268 0.5764 BFGS: 127 13:39:33 -141.863693 0.6561 BFGS: 128 13:39:33 -141.875155 0.6940 BFGS: 129 13:39:33 -141.885938 0.7225 BFGS: 130 13:39:33 -141.895993 0.7460 BFGS: 131 13:39:33 -141.905442 0.7681 BFGS: 132 13:39:33 -141.914280 0.7901 BFGS: 133 13:39:33 -141.922394 0.8105 BFGS: 134 13:39:33 -141.929916 0.8299 BFGS: 135 13:39:33 -141.936985 0.8497 BFGS: 136 13:39:33 -141.943638 0.8703 BFGS: 137 13:39:34 -141.949889 0.8918 BFGS: 138 13:39:34 -141.955751 0.9141 BFGS: 139 13:39:34 -141.961241 0.9372 BFGS: 140 13:39:34 -141.966383 0.9609 BFGS: 141 13:39:34 -141.971205 0.9851 BFGS: 142 13:39:34 -141.975743 1.0097 BFGS: 143 13:39:34 -141.980032 1.0345 BFGS: 144 13:39:34 -141.984112 1.0595 BFGS: 145 13:39:34 -141.988019 1.0965 BFGS: 146 13:39:34 -141.991791 1.1322 BFGS: 147 13:39:34 -141.995461 1.1663 BFGS: 148 13:39:34 -141.999058 1.1983 BFGS: 149 13:39:35 -142.002611 1.2277 BFGS: 150 13:39:35 -142.006143 1.2542 BFGS: 151 13:39:35 -142.009674 1.2773 BFGS: 152 13:39:35 -142.013220 1.2967 BFGS: 153 13:39:35 -142.016796 1.3122 BFGS: 154 13:39:35 -142.020411 1.3238 BFGS: 155 13:39:35 -142.024077 1.3316 BFGS: 156 13:39:35 -142.027801 1.3359 BFGS: 157 13:39:35 -142.031681 1.3379 BFGS: 158 13:39:35 -142.035823 1.3382 BFGS: 159 13:39:35 -142.040293 1.3368 BFGS: 160 13:39:35 -142.045084 1.3337 BFGS: 161 13:39:35 -142.050196 1.3289 BFGS: 162 13:39:35 -142.055630 1.3227 BFGS: 163 13:39:35 -142.061379 1.3151 BFGS: 164 13:39:35 -142.067429 1.3063 BFGS: 165 13:39:35 -142.073761 1.2966 BFGS: 166 13:39:35 -142.080353 1.2860 BFGS: 167 13:39:35 -142.087139 1.2749 BFGS: 168 13:39:35 -142.094042 1.2634 BFGS: 169 13:39:35 -142.100830 1.2682 BFGS: 170 13:39:36 -142.107096 1.2816 BFGS: 171 13:39:36 -142.112923 1.2954 BFGS: 172 13:39:36 -142.118411 1.3087 BFGS: 173 13:39:36 -142.123616 1.3213 BFGS: 174 13:39:36 -142.128580 1.3332 BFGS: 175 13:39:36 -142.133331 1.3445 BFGS: 176 13:39:36 -142.137887 1.3553 BFGS: 177 13:39:36 -142.142264 1.3657 BFGS: 178 13:39:36 -142.146474 1.3758 BFGS: 179 13:39:36 -142.150525 1.3855 BFGS: 180 13:39:36 -142.154424 1.3950 BFGS: 181 13:39:37 -142.158178 1.4043 BFGS: 182 13:39:37 -142.161792 1.4135 BFGS: 183 13:39:37 -142.165268 1.4226 BFGS: 184 13:39:37 -142.168612 1.4316 BFGS: 185 13:39:37 -142.171826 1.4405 BFGS: 186 13:39:37 -142.174913 1.4494 BFGS: 187 13:39:37 -142.177875 1.4584 BFGS: 188 13:39:37 -142.180714 1.4673 BFGS: 189 13:39:37 -142.183432 1.4764 BFGS: 190 13:39:37 -142.186031 1.4855 BFGS: 191 13:39:37 -142.188511 1.4948 BFGS: 192 13:39:37 -142.190875 1.5043 BFGS: 193 13:39:37 -142.193124 1.5140 BFGS: 194 13:39:37 -142.195258 1.5239 BFGS: 195 13:39:37 -142.197278 1.5342 BFGS: 196 13:39:37 -142.199187 1.5448 BFGS: 197 13:39:37 -142.200985 1.5558 BFGS: 198 13:39:37 -142.202673 1.5674 BFGS: 199 13:39:37 -142.204253 1.5795 BFGS: 200 13:39:37 -142.205693 1.5923 BFGS: 201 13:39:38 -142.206174 1.6101 BFGS: 202 13:39:38 -142.207436 1.6319 BFGS: 203 13:39:38 -142.209269 1.6678 BFGS: 204 13:39:38 -142.209615 1.6800 BFGS: 205 13:39:38 -142.204501 1.6945 BFGS: 206 13:39:38 -142.209730 1.6777 BFGS: 207 13:39:39 -142.209804 1.6766 BFGS: 208 13:39:39 -142.209205 1.6671 BFGS: 209 13:39:39 -142.210004 1.6730 BFGS: 210 13:39:39 -142.210089 1.6718 BFGS: 211 13:39:39 -142.210117 1.6713 BFGS: 212 13:39:39 -142.210154 1.6714 BFGS: 213 13:39:39 -142.211337 1.6748 BFGS: 214 13:39:39 -142.213139 1.6802 BFGS: 215 13:39:39 -142.218429 1.6936 BFGS: 216 13:39:40 -142.230903 1.7180 BFGS: 217 13:39:40 -142.264266 1.7750 BFGS: 218 13:39:40 -142.352948 2.0293 BFGS: 219 13:39:40 -142.550735 2.3587 BFGS: 220 13:39:40 -142.743894 2.5649 BFGS: 221 13:39:40 -143.349123 2.4959 BFGS: 222 13:39:40 -143.776933 1.2831 BFGS: 223 13:39:40 -143.820370 1.1501 BFGS: 224 13:39:41 -143.875508 1.0306 BFGS: 225 13:39:41 -143.938394 0.8887 BFGS: 226 13:39:41 -143.998852 0.7475 BFGS: 227 13:39:41 -144.039075 0.7353 BFGS: 228 13:39:41 -144.045384 0.7510 BFGS: 229 13:39:41 -144.048919 0.7638 BFGS: 230 13:39:41 -144.051460 0.8040 BFGS: 231 13:39:41 -144.053107 0.8243 BFGS: 232 13:39:41 -144.054170 0.8351 BFGS: 233 13:39:41 -144.054864 0.8337 BFGS: 234 13:39:41 -144.055654 0.8237 BFGS: 235 13:39:42 -144.056658 0.8110 BFGS: 236 13:39:42 -144.057305 0.8090 BFGS: 237 13:39:42 -144.057750 0.8136 BFGS: 238 13:39:42 -144.057866 0.8164 BFGS: 239 13:39:42 -144.057940 0.8203 BFGS: 240 13:39:42 -144.057963 0.8210 BFGS: 241 13:39:42 -144.058189 0.8252 BFGS: 242 13:39:42 -144.058619 0.8299 BFGS: 243 13:39:42 -144.059901 0.8385 BFGS: 244 13:39:42 -144.063080 0.8513 BFGS: 245 13:39:42 -144.071617 0.8770 BFGS: 246 13:39:42 -144.092172 0.9120 BFGS: 247 13:39:43 -144.118330 0.9245 BFGS: 248 13:39:43 -144.143322 0.9308 BFGS: 249 13:39:43 -144.168015 0.9300 BFGS: 250 13:39:43 -144.193596 0.9218 BFGS: 251 13:39:43 -144.221083 0.9033 BFGS: 252 13:39:43 -144.251109 0.8763 BFGS: 253 13:39:43 -144.281913 0.8360 BFGS: 254 13:39:44 -144.310093 0.8501 BFGS: 255 13:39:44 -144.337601 0.8581 BFGS: 256 13:39:44 -144.364748 0.8675 BFGS: 257 13:39:44 -144.391640 0.8745 BFGS: 258 13:39:44 -144.418382 0.8809 BFGS: 259 13:39:44 -144.445028 0.8861 BFGS: 260 13:39:44 -144.471620 0.8906 BFGS: 261 13:39:44 -144.498181 0.8942 BFGS: 262 13:39:44 -144.524728 0.8972 BFGS: 263 13:39:44 -144.551273 0.8996 BFGS: 264 13:39:44 -144.577823 0.9015 BFGS: 265 13:39:45 -144.604383 0.9029 BFGS: 266 13:39:45 -144.630957 0.9040 BFGS: 267 13:39:45 -144.657546 0.9047 BFGS: 268 13:39:45 -144.684153 0.9051 BFGS: 269 13:39:45 -144.710777 0.9052 BFGS: 270 13:39:45 -144.737420 0.9051 BFGS: 271 13:39:45 -144.764080 0.9046 BFGS: 272 13:39:45 -144.790757 0.9039 BFGS: 273 13:39:45 -144.817450 0.9029 BFGS: 274 13:39:46 -144.844159 0.9017 BFGS: 275 13:39:46 -144.870882 0.9001 BFGS: 276 13:39:46 -144.897617 0.8982 BFGS: 277 13:39:46 -144.924365 0.8959 BFGS: 278 13:39:46 -144.950916 0.8781 BFGS: 279 13:39:47 -144.977912 0.8804 BFGS: 280 13:39:47 -145.004947 0.8772 BFGS: 281 13:39:47 -145.032077 0.8800 BFGS: 282 13:39:47 -145.059218 0.8803 BFGS: 283 13:39:47 -145.086412 0.8822 BFGS: 284 13:39:48 -145.113642 0.8833 BFGS: 285 13:39:48 -145.140925 0.8847 BFGS: 286 13:39:48 -145.168256 0.8857 BFGS: 287 13:39:48 -145.195644 0.8867 BFGS: 288 13:39:49 -145.223087 0.8875 BFGS: 289 13:39:49 -145.250589 0.8882 BFGS: 290 13:39:49 -145.278153 0.8887 BFGS: 291 13:39:49 -145.305780 0.8892 BFGS: 292 13:39:50 -145.333471 0.8895 BFGS: 293 13:39:50 -145.361230 0.8897 BFGS: 294 13:39:50 -145.389058 0.8899 BFGS: 295 13:39:50 -145.416956 0.8900 BFGS: 296 13:39:50 -145.444928 0.8900 BFGS: 297 13:39:50 -145.472974 0.8899 BFGS: 298 13:39:50 -145.501097 0.8898 BFGS: 299 13:39:50 -145.529299 0.8897 BFGS: 300 13:39:50 -145.557582 0.8895 BFGS: 301 13:39:50 -145.585949 0.8892 BFGS: 302 13:39:50 -145.614400 0.8890 BFGS: 303 13:39:50 -145.642940 0.8887 BFGS: 304 13:39:50 -145.671569 0.8883 BFGS: 305 13:39:50 -145.700291 0.8880 BFGS: 306 13:39:50 -145.729110 0.8870 BFGS: 307 13:39:50 -145.757992 0.8857 BFGS: 308 13:39:50 -145.786926 0.8843 BFGS: 309 13:39:50 -145.815924 0.8830 BFGS: 310 13:39:50 -145.844993 0.8838 BFGS: 311 13:39:50 -145.874137 0.8855 BFGS: 312 13:39:50 -145.903360 0.8870 BFGS: 313 13:39:50 -145.932663 0.8886 BFGS: 314 13:39:50 -145.962047 0.8900 BFGS: 315 13:39:50 -145.991511 0.8914 BFGS: 316 13:39:50 -146.021056 0.8927 BFGS: 317 13:39:50 -146.050679 0.8939 BFGS: 318 13:39:50 -146.080379 0.8950 BFGS: 319 13:39:50 -146.110154 0.8961 BFGS: 320 13:39:50 -146.140002 0.8970 BFGS: 321 13:39:50 -146.169917 0.8978 BFGS: 322 13:39:51 -146.199898 0.8984 BFGS: 323 13:39:51 -146.229938 0.8989 BFGS: 324 13:39:51 -146.260034 0.8992 BFGS: 325 13:39:51 -146.290179 0.8994 BFGS: 326 13:39:51 -146.320369 0.8994 BFGS: 327 13:39:51 -146.350597 0.8991 BFGS: 328 13:39:51 -146.380857 0.8988 BFGS: 329 13:39:51 -146.411140 0.8983 BFGS: 330 13:39:51 -146.441651 0.8971 BFGS: 331 13:39:51 -146.472647 0.8934 BFGS: 332 13:39:51 -146.505761 0.8871 BFGS: 333 13:39:51 -146.542448 0.8689 BFGS: 334 13:39:51 -146.572063 0.8596 BFGS: 335 13:39:51 -146.602012 0.8609 BFGS: 336 13:39:51 -146.635292 0.8589 BFGS: 337 13:39:51 -146.677312 0.8460 BFGS: 338 13:39:51 -146.706989 0.8490 BFGS: 339 13:39:51 -146.737484 0.8526 BFGS: 340 13:39:51 -146.768066 0.8574 BFGS: 341 13:39:51 -146.798833 0.8632 BFGS: 342 13:39:51 -146.829859 0.8700 BFGS: 343 13:39:51 -146.861210 0.8777 BFGS: 344 13:39:51 -146.892941 0.8862 BFGS: 345 13:39:51 -146.925090 0.8953 BFGS: 346 13:39:51 -146.957664 0.9050 BFGS: 347 13:39:51 -146.990624 0.9152 BFGS: 348 13:39:51 -147.023910 0.9259 BFGS: 349 13:39:51 -147.057480 0.9371 BFGS: 350 13:39:51 -147.091327 0.9486 BFGS: 351 13:39:51 -147.125443 0.9603 BFGS: 352 13:39:51 -147.159761 0.9723 BFGS: 353 13:39:51 -147.194016 0.9846 BFGS: 354 13:39:51 -147.228942 0.9963 BFGS: 355 13:39:51 -147.263763 1.0082 BFGS: 356 13:39:52 -147.299470 1.0191 BFGS: 357 13:39:52 -147.334494 1.0308 BFGS: 358 13:39:52 -147.375009 1.0364 BFGS: 359 13:39:52 -147.412369 1.0463 BFGS: 360 13:39:52 -147.453907 1.0542 BFGS: 361 13:39:52 -147.488827 1.0655 BFGS: 362 13:39:52 -147.521523 1.0798 BFGS: 363 13:39:52 -147.559504 1.0888 BFGS: 364 13:39:52 -147.596073 1.0999 BFGS: 365 13:39:52 -147.636154 1.1125 BFGS: 366 13:39:52 -147.683357 1.1245 BFGS: 367 13:39:52 -147.719532 1.1380 BFGS: 368 13:39:52 -147.758158 1.1533 BFGS: 369 13:39:52 -147.795535 1.1666 BFGS: 370 13:39:52 -147.833817 1.1733 BFGS: 371 13:39:52 -147.872878 1.1725 BFGS: 372 13:39:52 -147.906340 1.1555 BFGS: 373 13:39:52 -147.959035 1.1588 BFGS: 374 13:39:52 -148.008604 1.1520 BFGS: 375 13:39:52 -148.059546 1.1410 BFGS: 376 13:39:52 -148.111676 1.1287 BFGS: 377 13:39:52 -148.164690 1.1169 BFGS: 378 13:39:52 -148.218310 1.1072 BFGS: 379 13:39:52 -148.272604 1.1008 BFGS: 380 13:39:52 -148.342314 1.1210 BFGS: 381 13:39:53 -148.422577 1.0865 BFGS: 382 13:39:53 -148.502732 1.0509 BFGS: 383 13:39:53 -148.601590 1.1822 BFGS: 384 13:39:53 -148.723321 2.6503 BFGS: 385 13:39:53 -148.835578 2.1311 BFGS: 386 13:39:53 -148.917503 1.6047 BFGS: 387 13:39:53 -148.975918 1.3988 BFGS: 388 13:39:53 -149.031859 1.2027 BFGS: 389 13:39:53 -149.087543 1.1478 BFGS: 390 13:39:53 -149.144532 1.0794 BFGS: 391 13:39:53 -149.206633 1.0059 BFGS: 392 13:39:53 -149.280782 1.0207 BFGS: 393 13:39:53 -149.339439 1.0306 BFGS: 394 13:39:53 -149.510591 2.1057 BFGS: 395 13:39:53 -149.562509 2.3085 BFGS: 396 13:39:53 -149.804746 1.8041 BFGS: 397 13:39:53 -149.879519 1.3887 BFGS: 398 13:39:53 -149.854524 3.3253 BFGS: 399 13:39:53 -149.903258 1.7035 BFGS: 400 13:39:53 -149.913248 0.5463 BFGS: 401 13:39:53 -149.917708 0.1483 BFGS: 402 13:39:53 -149.920433 0.3991 BFGS: 403 13:39:53 -149.921916 0.4741 BFGS: 404 13:39:53 -149.923253 0.1516 BFGS: 405 13:39:54 -149.923606 0.0344 BFGS: 406 13:39:54 -149.923626 0.0297 BFGS: 407 13:39:54 -149.923638 0.0178 BFGS: 408 13:39:54 -149.923642 0.0127 BFGS: 409 13:39:54 -149.923657 0.0249 BFGS: 410 13:39:54 -149.923680 0.0463 BFGS: 411 13:39:54 -149.923731 0.0772 BFGS: 412 13:39:54 -149.923826 0.1099 BFGS: 413 13:39:54 -149.924004 0.1379 BFGS: 414 13:39:54 -149.924277 0.1403 BFGS: 415 13:39:54 -149.924570 0.0978 BFGS: 416 13:39:54 -149.924729 0.0405 BFGS: 417 13:39:54 -149.924760 0.0148 BFGS: 418 13:39:54 -149.924763 0.0049 BFGS: 419 13:39:55 -149.924763 0.0009 BFGS: 420 13:39:55 -149.924763 0.0001 BFGS: 421 13:39:55 -149.924763 0.0000 BFGS: 422 13:39:55 -149.924763 0.0000 BFGS: 423 13:39:55 -149.924763 0.0000 BFGS: 424 13:39:55 -149.924763 0.0000 Minimization converged after 424 steps. Maximum force component: 1.5675752640387237e-09 eV/Angstrom Maximum stress component: 2.006324035677425e-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', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 9.50125439e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.55285015e-01 1.44714985e-01 5.00064843e-01] [8.55285015e-01 7.10570030e-01 5.00064843e-01] [2.89429970e-01 1.44714985e-01 5.00064843e-01] [1.44714985e-01 8.55285015e-01 4.99935157e-01] [7.10570030e-01 8.55285015e-01 4.99935157e-01] [1.44714985e-01 2.89429970e-01 4.99935157e-01] [5.21951682e-01 4.78048318e-01 8.33398176e-01] [5.21951682e-01 4.39033635e-02 8.33398176e-01] [9.56096637e-01 4.78048318e-01 8.33398176e-01] [8.11381652e-01 1.88618348e-01 8.33268491e-01] [3.77236697e-01 1.88618348e-01 8.33268491e-01] [8.11381652e-01 6.22763303e-01 8.33268491e-01] [1.88618348e-01 8.11381652e-01 1.66731509e-01] [1.88618348e-01 3.77236697e-01 1.66731509e-01] [6.22763303e-01 8.11381652e-01 1.66731509e-01] [4.78048318e-01 5.21951682e-01 1.66601824e-01] [4.39033635e-02 5.21951682e-01 1.66601824e-01] [4.78048318e-01 9.56096637e-01 1.66601824e-01] [1.37302111e-05 9.99986270e-01 6.35363191e-01] [1.37302111e-05 2.74604222e-05 6.35363191e-01] [9.99972540e-01 9.99986270e-01 6.35363191e-01] [9.99986270e-01 1.37302111e-05 3.64636809e-01] [2.74604221e-05 1.37302111e-05 3.64636809e-01] [9.99986270e-01 9.99972540e-01 3.64636809e-01] [6.66680397e-01 3.33319603e-01 9.68696524e-01] [6.66680397e-01 3.33360794e-01 9.68696524e-01] [6.66639206e-01 3.33319603e-01 9.68696524e-01] [6.66652936e-01 3.33347064e-01 6.97970142e-01] [6.66694127e-01 3.33347064e-01 6.97970142e-01] [6.66652936e-01 3.33305873e-01 6.97970142e-01] [3.33347064e-01 6.66652936e-01 3.02029858e-01] [3.33347064e-01 6.66694127e-01 3.02029858e-01] [3.33305873e-01 6.66652936e-01 3.02029858e-01] [3.33319603e-01 6.66680397e-01 3.13034757e-02] [3.33360794e-01 6.66680397e-01 3.13034757e-02] [3.33319603e-01 6.66639206e-01 3.13034757e-02] [0.00000000e+00 4.19304373e-32 1.28017322e-01] [0.00000000e+00 9.06774504e-17 8.71982678e-01] [6.66666667e-01 3.33333333e-01 4.61350655e-01] [6.66666667e-01 3.33333333e-01 2.05316011e-01] [3.33333333e-01 6.66666667e-01 7.94683989e-01] [3.33333333e-01 6.66666667e-01 5.38649345e-01]] cellpar = Cell([[4.661937864586829, 2.2245679068483608e-17, 6.56762896765091e-37], [-2.3309689322934144, 4.037356621596736, -7.679660973446073e-36], [1.0253591751413871e-35, 9.863304522239382e-36, 12.210781593964299]]) forces = [[-5.10780628e-32 4.42349000e-32 2.14057960e-30] [ 4.46933050e-32 -4.42349000e-32 -1.83956060e-31] [ 1.79747948e-66 1.72906119e-66 2.14057960e-30] [-1.11817615e-09 6.45579302e-10 9.33111327e-10] [-1.07062779e-24 -1.29115860e-09 9.33111327e-10] [ 1.11817615e-09 6.45579302e-10 9.33111327e-10] [ 1.11817615e-09 -6.45579302e-10 -9.33111327e-10] [-1.11817615e-09 -6.45579302e-10 -9.33111327e-10] [ 1.31164433e-24 1.29115860e-09 -9.33111327e-10] [-1.11817615e-09 6.45579302e-10 9.33111327e-10] [-3.86162894e-24 -1.29115860e-09 9.33111327e-10] [ 1.11817615e-09 6.45579302e-10 9.33111327e-10] [ 1.11817615e-09 -6.45579302e-10 -9.33111327e-10] [-1.11817615e-09 -6.45579302e-10 -9.33111327e-10] [ 3.17280071e-24 1.29115860e-09 -9.33111327e-10] [-1.11817615e-09 6.45579302e-10 9.33111327e-10] [-1.15691467e-24 -1.29115860e-09 9.33111327e-10] [ 1.11817615e-09 6.45579302e-10 9.33111327e-10] [ 1.11817615e-09 -6.45579302e-10 -9.33111327e-10] [-1.11817615e-09 -6.45579302e-10 -9.33111327e-10] [ 1.75945602e-24 1.29115860e-09 -9.33111327e-10] [ 9.85756198e-10 -5.69126606e-10 -1.30231180e-09] [ 2.80805150e-20 1.13825321e-09 -1.30231180e-09] [-9.85756198e-10 -5.69126606e-10 -1.30231180e-09] [-9.85756198e-10 5.69126606e-10 1.30231180e-09] [ 9.85756198e-10 5.69126606e-10 1.30231180e-09] [-8.42413496e-20 -1.13825321e-09 1.30231180e-09] [ 9.85756198e-10 -5.69126606e-10 -1.30231180e-09] [ 8.42413897e-20 1.13825321e-09 -1.30231180e-09] [-9.85756198e-10 -5.69126606e-10 -1.30231180e-09] [-9.85756198e-10 5.69126606e-10 1.30231180e-09] [ 9.85756198e-10 5.69126606e-10 1.30231180e-09] [-4.62889153e-20 -1.13825321e-09 1.30231180e-09] [ 9.85756198e-10 -5.69126606e-10 -1.30231180e-09] [ 1.12321865e-19 1.13825321e-09 -1.30231180e-09] [-9.85756198e-10 -5.69126606e-10 -1.30231180e-09] [-9.85756198e-10 5.69126606e-10 1.30231180e-09] [ 9.85756198e-10 5.69126606e-10 1.30231180e-09] [-3.08885104e-19 -1.13825321e-09 1.30231180e-09] [ 4.90349403e-30 -1.24281646e-45 -1.56757526e-09] [-2.45174702e-30 2.83103360e-30 1.56757526e-09] [ 5.51643079e-30 -2.12327520e-30 -1.56757526e-09] [-1.43018576e-30 2.83103360e-30 1.56757526e-09] [ 3.26899602e-30 -1.25061590e-45 -1.56757526e-09] [-2.04312251e-30 2.83103360e-30 1.56757526e-09]] stress = [-6.41350959e-11 -6.41350959e-11 2.00632404e-10 1.86430628e-27 3.22907319e-27 -9.40442895e-25] energy per atom = -3.3316614094702737 ===============================================