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 16:15:08 -92.725311 2.7750 BFGS: 1 16:15:08 -93.251314 3.3709 BFGS: 2 16:15:08 -94.115403 1.4318 BFGS: 3 16:15:08 -95.558721 1.4598 BFGS: 4 16:15:08 -97.048827 1.7516 BFGS: 5 16:15:08 -100.156789 10.9434 BFGS: 6 16:15:08 -101.816497 17.9776 BFGS: 7 16:15:08 -103.600691 18.7119 BFGS: 8 16:15:08 -105.638677 16.8857 BFGS: 9 16:15:08 -108.161694 18.5835 BFGS: 10 16:15:08 -111.112520 3.5231 BFGS: 11 16:15:08 -112.973166 15.5057 BFGS: 12 16:15:08 -115.123707 4.3674 BFGS: 13 16:15:08 -117.647294 2.7105 BFGS: 14 16:15:08 -120.359194 2.9550 BFGS: 15 16:15:08 -123.174440 3.1113 BFGS: 16 16:15:08 -126.018768 2.9730 BFGS: 17 16:15:08 -127.889832 4.3239 BFGS: 18 16:15:08 -129.137283 8.5540 BFGS: 19 16:15:08 -132.233378 6.3176 BFGS: 20 16:15:08 -134.417782 5.4311 BFGS: 21 16:15:09 -136.241513 3.3530 BFGS: 22 16:15:09 -139.159033 2.2901 BFGS: 23 16:15:09 -136.248093 5.9044 BFGS: 24 16:15:09 -140.170258 2.3428 BFGS: 25 16:15:09 -140.299260 2.0250 BFGS: 26 16:15:09 -140.531993 1.3457 BFGS: 27 16:15:09 -140.602662 1.3666 BFGS: 28 16:15:09 -140.663310 1.2548 BFGS: 29 16:15:09 -140.763137 1.0795 BFGS: 30 16:15:09 -140.850410 0.9432 BFGS: 31 16:15:09 -140.925479 0.8281 BFGS: 32 16:15:09 -140.983439 0.6391 BFGS: 33 16:15:09 -141.018191 0.5036 BFGS: 34 16:15:09 -141.025819 0.4534 BFGS: 35 16:15:09 -141.028736 0.4473 BFGS: 36 16:15:09 -141.033206 0.4509 BFGS: 37 16:15:09 -141.038592 0.4528 BFGS: 38 16:15:09 -141.048970 0.4366 BFGS: 39 16:15:09 -141.061247 0.3834 BFGS: 40 16:15:09 -141.069164 0.3093 BFGS: 41 16:15:09 -141.070901 0.2686 BFGS: 42 16:15:09 -141.071156 0.2584 BFGS: 43 16:15:09 -141.071315 0.2555 BFGS: 44 16:15:09 -141.071752 0.2514 BFGS: 45 16:15:10 -141.072822 0.2532 BFGS: 46 16:15:10 -141.075885 0.2542 BFGS: 47 16:15:10 -141.081708 0.2705 BFGS: 48 16:15:10 -141.087615 0.3066 BFGS: 49 16:15:10 -141.093810 0.3362 BFGS: 50 16:15:10 -141.100411 0.3588 BFGS: 51 16:15:10 -141.111569 0.3852 BFGS: 52 16:15:10 -141.122845 0.4122 BFGS: 53 16:15:10 -141.134263 0.4367 BFGS: 54 16:15:10 -141.145948 0.4528 BFGS: 55 16:15:10 -141.158074 0.4806 BFGS: 56 16:15:10 -141.170415 0.5234 BFGS: 57 16:15:10 -141.182760 0.5617 BFGS: 58 16:15:10 -141.195024 0.5960 BFGS: 59 16:15:11 -141.207131 0.6267 BFGS: 60 16:15:11 -141.218997 0.6542 BFGS: 61 16:15:11 -141.230551 0.6788 BFGS: 62 16:15:11 -141.241741 0.7010 BFGS: 63 16:15:11 -141.252544 0.7211 BFGS: 64 16:15:11 -141.262961 0.7392 BFGS: 65 16:15:11 -141.273015 0.7557 BFGS: 66 16:15:11 -141.282741 0.7706 BFGS: 67 16:15:11 -141.292179 0.7841 BFGS: 68 16:15:11 -141.301370 0.7962 BFGS: 69 16:15:11 -141.310353 0.8071 BFGS: 70 16:15:11 -141.319161 0.8167 BFGS: 71 16:15:11 -141.327823 0.8252 BFGS: 72 16:15:11 -141.336365 0.8325 BFGS: 73 16:15:11 -141.344809 0.8386 BFGS: 74 16:15:11 -141.353174 0.8437 BFGS: 75 16:15:11 -141.361476 0.8476 BFGS: 76 16:15:11 -141.369730 0.8505 BFGS: 77 16:15:11 -141.377956 0.8534 BFGS: 78 16:15:12 -141.386020 0.8594 BFGS: 79 16:15:12 -141.393692 0.8679 BFGS: 80 16:15:12 -141.401126 0.8768 BFGS: 81 16:15:12 -141.408381 0.8851 BFGS: 82 16:15:12 -141.415505 0.8926 BFGS: 83 16:15:12 -141.422555 0.8991 BFGS: 84 16:15:12 -141.429579 0.9048 BFGS: 85 16:15:12 -141.436620 0.9097 BFGS: 86 16:15:12 -141.443717 0.9120 BFGS: 87 16:15:12 -141.450700 0.9118 BFGS: 88 16:15:12 -141.457244 0.9143 BFGS: 89 16:15:12 -141.463454 0.9185 BFGS: 90 16:15:12 -141.469407 0.9239 BFGS: 91 16:15:12 -141.475213 0.9303 BFGS: 92 16:15:12 -141.481022 0.9372 BFGS: 93 16:15:12 -141.486989 0.9441 BFGS: 94 16:15:12 -141.493238 0.9507 BFGS: 95 16:15:12 -141.499864 0.9564 BFGS: 96 16:15:12 -141.506942 0.9609 BFGS: 97 16:15:12 -141.514537 0.9638 BFGS: 98 16:15:12 -141.522705 0.9648 BFGS: 99 16:15:13 -141.531500 0.9636 BFGS: 100 16:15:13 -141.540976 0.9600 BFGS: 101 16:15:13 -141.551187 0.9537 BFGS: 102 16:15:13 -141.562186 0.9443 BFGS: 103 16:15:13 -141.574027 0.9316 BFGS: 104 16:15:13 -141.586763 0.9152 BFGS: 105 16:15:13 -141.600441 0.8948 BFGS: 106 16:15:13 -141.615106 0.8697 BFGS: 107 16:15:13 -141.630792 0.8395 BFGS: 108 16:15:13 -141.647516 0.8159 BFGS: 109 16:15:13 -141.665268 0.8005 BFGS: 110 16:15:13 -141.683989 0.7842 BFGS: 111 16:15:13 -141.703533 0.7675 BFGS: 112 16:15:13 -141.723567 0.7516 BFGS: 113 16:15:13 -141.743272 0.7380 BFGS: 114 16:15:13 -141.759035 0.7299 BFGS: 115 16:15:13 -141.761963 0.7178 BFGS: 116 16:15:13 -141.765813 0.6947 BFGS: 117 16:15:13 -141.767968 0.6746 BFGS: 118 16:15:13 -141.769131 0.6567 BFGS: 119 16:15:13 -141.769668 0.6470 BFGS: 120 16:15:13 -141.770341 0.6349 BFGS: 121 16:15:13 -141.771187 0.6250 BFGS: 122 16:15:13 -141.774053 0.6006 BFGS: 123 16:15:13 -141.779191 0.5668 BFGS: 124 16:15:13 -141.788607 0.5139 BFGS: 125 16:15:13 -141.806327 0.4188 BFGS: 126 16:15:13 -141.848237 0.5759 BFGS: 127 16:15:13 -141.863721 0.6561 BFGS: 128 16:15:13 -141.875189 0.6941 BFGS: 129 16:15:13 -141.885975 0.7227 BFGS: 130 16:15:13 -141.896030 0.7463 BFGS: 131 16:15:13 -141.905481 0.7683 BFGS: 132 16:15:13 -141.914319 0.7903 BFGS: 133 16:15:13 -141.922433 0.8107 BFGS: 134 16:15:13 -141.929956 0.8301 BFGS: 135 16:15:14 -141.937026 0.8499 BFGS: 136 16:15:14 -141.943680 0.8705 BFGS: 137 16:15:14 -141.949932 0.8920 BFGS: 138 16:15:14 -141.955795 0.9143 BFGS: 139 16:15:14 -141.961287 0.9373 BFGS: 140 16:15:14 -141.966430 0.9610 BFGS: 141 16:15:14 -141.971253 0.9851 BFGS: 142 16:15:14 -141.975792 1.0097 BFGS: 143 16:15:14 -141.980083 1.0345 BFGS: 144 16:15:14 -141.984164 1.0595 BFGS: 145 16:15:14 -141.988074 1.0965 BFGS: 146 16:15:14 -141.991847 1.1322 BFGS: 147 16:15:14 -141.995518 1.1662 BFGS: 148 16:15:14 -141.999118 1.1982 BFGS: 149 16:15:14 -142.002673 1.2277 BFGS: 150 16:15:14 -142.006207 1.2542 BFGS: 151 16:15:14 -142.009740 1.2773 BFGS: 152 16:15:14 -142.013289 1.2967 BFGS: 153 16:15:14 -142.016866 1.3122 BFGS: 154 16:15:14 -142.020485 1.3238 BFGS: 155 16:15:14 -142.024153 1.3316 BFGS: 156 16:15:14 -142.027880 1.3359 BFGS: 157 16:15:14 -142.031763 1.3379 BFGS: 158 16:15:14 -142.035909 1.3382 BFGS: 159 16:15:14 -142.040382 1.3368 BFGS: 160 16:15:14 -142.045177 1.3337 BFGS: 161 16:15:14 -142.050293 1.3290 BFGS: 162 16:15:14 -142.055732 1.3227 BFGS: 163 16:15:14 -142.061486 1.3151 BFGS: 164 16:15:14 -142.067541 1.3064 BFGS: 165 16:15:14 -142.073877 1.2967 BFGS: 166 16:15:14 -142.080475 1.2861 BFGS: 167 16:15:14 -142.087268 1.2750 BFGS: 168 16:15:14 -142.094176 1.2635 BFGS: 169 16:15:14 -142.100974 1.2682 BFGS: 170 16:15:14 -142.107249 1.2815 BFGS: 171 16:15:15 -142.113086 1.2953 BFGS: 172 16:15:15 -142.118583 1.3087 BFGS: 173 16:15:15 -142.123797 1.3213 BFGS: 174 16:15:15 -142.128769 1.3332 BFGS: 175 16:15:15 -142.133527 1.3445 BFGS: 176 16:15:15 -142.138091 1.3553 BFGS: 177 16:15:15 -142.142476 1.3657 BFGS: 178 16:15:15 -142.146693 1.3758 BFGS: 179 16:15:15 -142.150751 1.3855 BFGS: 180 16:15:15 -142.154658 1.3950 BFGS: 181 16:15:15 -142.158419 1.4044 BFGS: 182 16:15:15 -142.162039 1.4135 BFGS: 183 16:15:15 -142.165523 1.4226 BFGS: 184 16:15:15 -142.168875 1.4316 BFGS: 185 16:15:15 -142.172096 1.4405 BFGS: 186 16:15:15 -142.175190 1.4495 BFGS: 187 16:15:15 -142.178159 1.4584 BFGS: 188 16:15:15 -142.181005 1.4674 BFGS: 189 16:15:15 -142.183730 1.4764 BFGS: 190 16:15:15 -142.186336 1.4856 BFGS: 191 16:15:15 -142.188824 1.4949 BFGS: 192 16:15:15 -142.191195 1.5043 BFGS: 193 16:15:15 -142.193451 1.5140 BFGS: 194 16:15:15 -142.195592 1.5240 BFGS: 195 16:15:15 -142.197621 1.5342 BFGS: 196 16:15:15 -142.199537 1.5448 BFGS: 197 16:15:15 -142.201343 1.5559 BFGS: 198 16:15:15 -142.203039 1.5674 BFGS: 199 16:15:15 -142.204628 1.5795 BFGS: 200 16:15:15 -142.206071 1.5924 BFGS: 201 16:15:15 -142.206521 1.6100 BFGS: 202 16:15:15 -142.207724 1.6284 BFGS: 203 16:15:15 -142.209759 1.6677 BFGS: 204 16:15:15 -142.210109 1.6811 BFGS: 205 16:15:15 -142.203653 1.6989 BFGS: 206 16:15:15 -142.210215 1.6794 BFGS: 207 16:15:15 -142.210280 1.6782 BFGS: 208 16:15:15 -142.209828 1.6696 BFGS: 209 16:15:15 -142.210413 1.6754 BFGS: 210 16:15:15 -142.210484 1.6743 BFGS: 211 16:15:15 -142.210382 1.6734 BFGS: 212 16:15:15 -142.210508 1.6743 BFGS: 213 16:15:15 -142.210512 1.6745 BFGS: 214 16:15:15 -142.210697 1.6788 BFGS: 215 16:15:15 -142.211125 1.6860 BFGS: 216 16:15:15 -142.212086 1.6966 BFGS: 217 16:15:15 -142.214712 1.7156 BFGS: 218 16:15:15 -142.221590 1.7489 BFGS: 219 16:15:15 -142.237233 1.7979 BFGS: 220 16:15:16 -142.253209 1.8308 BFGS: 221 16:15:16 -142.270219 1.8572 BFGS: 222 16:15:16 -142.288001 1.8804 BFGS: 223 16:15:16 -142.306234 1.9016 BFGS: 224 16:15:16 -142.324310 1.9211 BFGS: 225 16:15:16 -142.342442 1.9391 BFGS: 226 16:15:16 -142.360813 1.9564 BFGS: 227 16:15:16 -142.379430 1.9732 BFGS: 228 16:15:16 -142.398363 1.9895 BFGS: 229 16:15:16 -142.417653 2.0054 BFGS: 230 16:15:16 -142.437350 2.0207 BFGS: 231 16:15:16 -142.457496 2.0356 BFGS: 232 16:15:16 -142.478134 2.0500 BFGS: 233 16:15:16 -142.499304 2.0642 BFGS: 234 16:15:16 -142.521045 2.0783 BFGS: 235 16:15:16 -142.543393 2.0923 BFGS: 236 16:15:16 -142.566386 2.1065 BFGS: 237 16:15:16 -142.590062 2.1210 BFGS: 238 16:15:16 -142.614461 2.1363 BFGS: 239 16:15:16 -142.639628 2.1526 BFGS: 240 16:15:16 -142.665612 2.1702 BFGS: 241 16:15:16 -142.692474 2.1895 BFGS: 242 16:15:16 -142.720288 2.2112 BFGS: 243 16:15:16 -142.749149 2.2356 BFGS: 244 16:15:16 -142.779180 2.2634 BFGS: 245 16:15:16 -142.800016 2.4876 BFGS: 246 16:15:16 -142.831688 2.4316 BFGS: 247 16:15:16 -142.865719 2.3392 BFGS: 248 16:15:16 -142.900243 2.2220 BFGS: 249 16:15:16 -142.935406 2.0851 BFGS: 250 16:15:16 -142.971743 1.9203 BFGS: 251 16:15:16 -143.013560 1.6902 BFGS: 252 16:15:16 -143.072968 1.2877 BFGS: 253 16:15:16 -143.175647 0.9358 BFGS: 254 16:15:16 -143.386551 0.7445 BFGS: 255 16:15:16 -143.484478 1.0208 BFGS: 256 16:15:16 -143.531427 1.0465 BFGS: 257 16:15:16 -143.575697 1.0482 BFGS: 258 16:15:16 -143.618315 1.0484 BFGS: 259 16:15:16 -143.659955 1.0488 BFGS: 260 16:15:16 -143.700997 1.0496 BFGS: 261 16:15:16 -143.739611 1.0506 BFGS: 262 16:15:16 -143.772833 1.0541 BFGS: 263 16:15:16 -143.802863 1.0566 BFGS: 264 16:15:16 -143.830297 1.0578 BFGS: 265 16:15:16 -143.855299 1.0578 BFGS: 266 16:15:17 -143.877975 1.0570 BFGS: 267 16:15:17 -143.898472 1.0553 BFGS: 268 16:15:17 -143.917015 1.0530 BFGS: 269 16:15:17 -143.933937 1.0499 BFGS: 270 16:15:17 -143.949713 1.0460 BFGS: 271 16:15:17 -143.964993 1.0415 BFGS: 272 16:15:17 -143.980636 1.0362 BFGS: 273 16:15:17 -143.997685 1.0302 BFGS: 274 16:15:17 -144.015432 1.0241 BFGS: 275 16:15:17 -144.033358 1.0185 BFGS: 276 16:15:17 -144.051936 1.0133 BFGS: 277 16:15:17 -144.071311 1.0084 BFGS: 278 16:15:17 -144.091479 1.0040 BFGS: 279 16:15:17 -144.112378 1.0000 BFGS: 280 16:15:17 -144.133926 0.9962 BFGS: 281 16:15:17 -144.156044 0.9928 BFGS: 282 16:15:17 -144.178536 0.9583 BFGS: 283 16:15:17 -144.196642 0.8253 BFGS: 284 16:15:17 -144.212416 0.7768 BFGS: 285 16:15:17 -144.227875 0.7470 BFGS: 286 16:15:17 -144.243160 0.7245 BFGS: 287 16:15:17 -144.258269 0.7054 BFGS: 288 16:15:17 -144.273175 0.6881 BFGS: 289 16:15:17 -144.287854 0.6718 BFGS: 290 16:15:17 -144.302285 0.6563 BFGS: 291 16:15:17 -144.316453 0.6412 BFGS: 292 16:15:17 -144.330347 0.6267 BFGS: 293 16:15:17 -144.343957 0.6156 BFGS: 294 16:15:17 -144.357278 0.6136 BFGS: 295 16:15:17 -144.370304 0.6114 BFGS: 296 16:15:17 -144.383032 0.6090 BFGS: 297 16:15:17 -144.395459 0.6065 BFGS: 298 16:15:18 -144.407584 0.6039 BFGS: 299 16:15:18 -144.419406 0.6011 BFGS: 300 16:15:18 -144.430924 0.5982 BFGS: 301 16:15:18 -144.442139 0.5952 BFGS: 302 16:15:18 -144.453052 0.5920 BFGS: 303 16:15:18 -144.463662 0.5886 BFGS: 304 16:15:18 -144.473971 0.5851 BFGS: 305 16:15:18 -144.483981 0.5815 BFGS: 306 16:15:18 -144.493691 0.5778 BFGS: 307 16:15:18 -144.503103 0.5739 BFGS: 308 16:15:18 -144.512218 0.5699 BFGS: 309 16:15:18 -144.521037 0.5657 BFGS: 310 16:15:18 -144.529561 0.5614 BFGS: 311 16:15:18 -144.537789 0.5569 BFGS: 312 16:15:18 -144.545723 0.5523 BFGS: 313 16:15:18 -144.553362 0.5476 BFGS: 314 16:15:18 -144.560707 0.5427 BFGS: 315 16:15:18 -144.567757 0.5377 BFGS: 316 16:15:18 -144.574511 0.5325 BFGS: 317 16:15:18 -144.580970 0.5272 BFGS: 318 16:15:18 -144.587131 0.5217 BFGS: 319 16:15:18 -144.592993 0.5160 BFGS: 320 16:15:19 -144.598556 0.5102 BFGS: 321 16:15:19 -144.603816 0.5042 BFGS: 322 16:15:19 -144.608772 0.4980 BFGS: 323 16:15:19 -144.613422 0.4917 BFGS: 324 16:15:19 -144.617762 0.4852 BFGS: 325 16:15:19 -144.621790 0.4784 BFGS: 326 16:15:19 -144.625502 0.4715 BFGS: 327 16:15:19 -144.628895 0.4644 BFGS: 328 16:15:19 -144.631965 0.4571 BFGS: 329 16:15:19 -144.634707 0.4495 BFGS: 330 16:15:19 -144.637119 0.4417 BFGS: 331 16:15:19 -144.639195 0.4336 BFGS: 332 16:15:19 -144.640934 0.4252 BFGS: 333 16:15:19 -144.642339 0.4162 BFGS: 334 16:15:19 -144.643429 0.4065 BFGS: 335 16:15:20 -144.644193 0.3977 BFGS: 336 16:15:20 -144.644875 0.3931 BFGS: 337 16:15:20 -144.645999 0.3898 BFGS: 338 16:15:20 -144.646493 0.3921 BFGS: 339 16:15:20 -144.646599 0.3949 BFGS: 340 16:15:20 -144.646607 0.3956 BFGS: 341 16:15:20 -144.646610 0.3957 BFGS: 342 16:15:20 -144.646615 0.3957 BFGS: 343 16:15:21 -144.646619 0.3957 BFGS: 344 16:15:21 -144.646622 0.3957 BFGS: 345 16:15:21 -144.646623 0.3957 BFGS: 346 16:15:21 -144.646623 0.3959 BFGS: 347 16:15:21 -144.646623 0.3961 BFGS: 348 16:15:21 -144.646623 0.3963 BFGS: 349 16:15:21 -144.646623 0.3965 BFGS: 350 16:15:21 -144.646623 0.3966 BFGS: 351 16:15:21 -144.646623 0.3968 BFGS: 352 16:15:21 -144.646623 0.3969 BFGS: 353 16:15:21 -144.646624 0.3972 BFGS: 354 16:15:21 -144.646624 0.3975 BFGS: 355 16:15:21 -144.646624 0.3980 BFGS: 356 16:15:21 -144.646624 0.3987 BFGS: 357 16:15:21 -144.646626 0.4000 BFGS: 358 16:15:21 -144.646630 0.4020 BFGS: 359 16:15:21 -144.646640 0.4052 BFGS: 360 16:15:21 -144.646667 0.4104 BFGS: 361 16:15:22 -144.646736 0.4189 BFGS: 362 16:15:22 -144.646919 0.4327 BFGS: 363 16:15:22 -144.647399 0.4553 BFGS: 364 16:15:22 -144.648657 0.4926 BFGS: 365 16:15:22 -144.651984 0.5562 BFGS: 366 16:15:22 -144.659533 0.6543 BFGS: 367 16:15:22 -144.672998 0.7462 BFGS: 368 16:15:22 -144.677924 0.7403 BFGS: 369 16:15:22 -144.684003 0.7262 BFGS: 370 16:15:22 -144.691585 0.7034 BFGS: 371 16:15:22 -144.699885 0.6771 BFGS: 372 16:15:22 -144.708779 0.6538 BFGS: 373 16:15:22 -144.718227 0.6463 BFGS: 374 16:15:22 -144.727162 0.6367 BFGS: 375 16:15:22 -144.736261 0.6159 BFGS: 376 16:15:22 -144.746830 0.5887 BFGS: 377 16:15:22 -144.759714 0.5559 BFGS: 378 16:15:22 -144.775051 0.5169 BFGS: 379 16:15:23 -144.791641 0.4747 BFGS: 380 16:15:23 -144.807219 0.4394 BFGS: 381 16:15:23 -144.820520 0.4202 BFGS: 382 16:15:23 -144.831737 0.4188 BFGS: 383 16:15:23 -144.841592 0.4343 BFGS: 384 16:15:23 -144.850997 0.4736 BFGS: 385 16:15:23 -144.863420 0.6094 BFGS: 386 16:15:23 -144.867659 0.6658 BFGS: 387 16:15:23 -144.880401 0.5913 BFGS: 388 16:15:23 -144.891415 0.5611 BFGS: 389 16:15:23 -144.902313 0.5436 BFGS: 390 16:15:23 -144.913332 0.5320 BFGS: 391 16:15:23 -144.924555 0.5235 BFGS: 392 16:15:23 -144.936020 0.5170 BFGS: 393 16:15:24 -144.947745 0.5121 BFGS: 394 16:15:24 -144.959739 0.5083 BFGS: 395 16:15:24 -144.972003 0.5053 BFGS: 396 16:15:24 -144.984532 0.5031 BFGS: 397 16:15:24 -144.997321 0.5014 BFGS: 398 16:15:24 -145.010362 0.5002 BFGS: 399 16:15:24 -145.023646 0.4995 BFGS: 400 16:15:24 -145.037164 0.4990 BFGS: 401 16:15:24 -145.050906 0.4989 BFGS: 402 16:15:24 -145.064865 0.4990 BFGS: 403 16:15:24 -145.079030 0.4993 BFGS: 404 16:15:24 -145.093395 0.4998 BFGS: 405 16:15:24 -145.107951 0.5005 BFGS: 406 16:15:24 -145.122692 0.5014 BFGS: 407 16:15:24 -145.137612 0.5025 BFGS: 408 16:15:24 -145.152703 0.5036 BFGS: 409 16:15:24 -145.167960 0.5050 BFGS: 410 16:15:25 -145.183379 0.5064 BFGS: 411 16:15:25 -145.198954 0.5079 BFGS: 412 16:15:25 -145.214681 0.5096 BFGS: 413 16:15:25 -145.230555 0.5113 BFGS: 414 16:15:25 -145.246573 0.5131 BFGS: 415 16:15:25 -145.262732 0.5151 BFGS: 416 16:15:25 -145.279028 0.5170 BFGS: 417 16:15:25 -145.295458 0.5191 BFGS: 418 16:15:26 -145.312018 0.5213 BFGS: 419 16:15:26 -145.328708 0.5235 BFGS: 420 16:15:26 -145.345524 0.5258 BFGS: 421 16:15:26 -145.362464 0.5281 BFGS: 422 16:15:26 -145.379525 0.5305 BFGS: 423 16:15:26 -145.396707 0.5330 BFGS: 424 16:15:27 -145.414007 0.5355 BFGS: 425 16:15:27 -145.431423 0.5381 BFGS: 426 16:15:27 -145.448955 0.5408 BFGS: 427 16:15:27 -145.466600 0.5435 BFGS: 428 16:15:27 -145.484357 0.5462 BFGS: 429 16:15:27 -145.502225 0.5490 BFGS: 430 16:15:27 -145.520204 0.5518 BFGS: 431 16:15:27 -145.538292 0.5547 BFGS: 432 16:15:27 -145.556487 0.5577 BFGS: 433 16:15:27 -145.574790 0.5606 BFGS: 434 16:15:28 -145.593199 0.5637 BFGS: 435 16:15:28 -145.611714 0.5667 BFGS: 436 16:15:28 -145.630334 0.5699 BFGS: 437 16:15:28 -145.649059 0.5730 BFGS: 438 16:15:28 -145.667887 0.5762 BFGS: 439 16:15:28 -145.686819 0.5795 BFGS: 440 16:15:28 -145.705854 0.5828 BFGS: 441 16:15:28 -145.724991 0.5861 BFGS: 442 16:15:28 -145.744231 0.5895 BFGS: 443 16:15:28 -145.763573 0.5929 BFGS: 444 16:15:28 -145.782247 0.5964 BFGS: 445 16:15:28 -145.890757 0.5756 BFGS: 446 16:15:28 -146.043243 0.7865 BFGS: 447 16:15:28 -146.100130 0.8793 BFGS: 448 16:15:29 -146.150360 0.9251 BFGS: 449 16:15:29 -146.210995 0.9297 BFGS: 450 16:15:29 -146.271639 0.9312 BFGS: 451 16:15:29 -146.329495 0.9322 BFGS: 452 16:15:29 -146.385115 0.9336 BFGS: 453 16:15:29 -146.438635 0.9354 BFGS: 454 16:15:29 -146.490277 0.9375 BFGS: 455 16:15:30 -146.540194 0.9401 BFGS: 456 16:15:30 -146.588515 0.9430 BFGS: 457 16:15:30 -146.635344 0.9462 BFGS: 458 16:15:30 -146.680772 0.9498 BFGS: 459 16:15:30 -146.724879 0.9537 BFGS: 460 16:15:30 -146.767737 0.9578 BFGS: 461 16:15:30 -146.809408 0.9623 BFGS: 462 16:15:30 -146.849953 0.9670 BFGS: 463 16:15:30 -146.889427 0.9720 BFGS: 464 16:15:30 -146.927879 0.9772 BFGS: 465 16:15:31 -146.965358 0.9826 BFGS: 466 16:15:31 -147.001909 0.9882 BFGS: 467 16:15:31 -147.037575 0.9941 BFGS: 468 16:15:31 -147.072399 1.0001 BFGS: 469 16:15:31 -147.106422 1.0063 BFGS: 470 16:15:31 -147.139683 1.0126 BFGS: 471 16:15:31 -147.172226 1.0191 BFGS: 472 16:15:31 -147.204093 1.0257 BFGS: 473 16:15:31 -147.235327 1.0325 BFGS: 474 16:15:31 -147.265976 1.0394 BFGS: 475 16:15:31 -147.296091 1.0464 BFGS: 476 16:15:31 -147.325725 1.0535 BFGS: 477 16:15:31 -147.354940 1.0607 BFGS: 478 16:15:31 -147.383802 1.0680 BFGS: 479 16:15:31 -147.412384 1.0754 BFGS: 480 16:15:31 -147.440771 1.0829 BFGS: 481 16:15:31 -147.469055 1.0905 BFGS: 482 16:15:32 -147.497339 1.0982 BFGS: 483 16:15:32 -147.525742 1.1060 BFGS: 484 16:15:32 -147.554395 1.1139 BFGS: 485 16:15:32 -147.583444 1.1220 BFGS: 486 16:15:32 -147.613052 1.1302 BFGS: 487 16:15:32 -147.643399 1.1385 BFGS: 488 16:15:32 -147.674684 1.1470 BFGS: 489 16:15:32 -147.707124 1.1557 BFGS: 490 16:15:32 -147.740955 1.1646 BFGS: 491 16:15:32 -147.776432 1.1737 BFGS: 492 16:15:32 -147.813827 1.1831 BFGS: 493 16:15:32 -147.817768 1.1195 BFGS: 494 16:15:32 -147.879475 1.1296 BFGS: 495 16:15:33 -147.967495 1.1507 BFGS: 496 16:15:33 -148.062881 1.1783 BFGS: 497 16:15:33 -148.154008 1.2047 BFGS: 498 16:15:33 -148.243826 1.2212 BFGS: 499 16:15:33 -148.333386 1.2323 BFGS: 500 16:15:33 -148.422980 1.2433 BFGS: 501 16:15:33 -148.512944 1.2542 BFGS: 502 16:15:33 -148.603397 1.2649 BFGS: 503 16:15:33 -148.694309 1.2754 BFGS: 504 16:15:33 -148.785619 1.2858 BFGS: 505 16:15:34 -148.877259 1.2961 BFGS: 506 16:15:34 -148.969158 1.3064 BFGS: 507 16:15:34 -149.061135 1.3167 BFGS: 508 16:15:34 -149.153103 1.3270 BFGS: 509 16:15:34 -149.235074 1.1290 BFGS: 510 16:15:34 -149.329381 0.8476 BFGS: 511 16:15:34 -149.383236 0.6353 BFGS: 512 16:15:34 -149.405904 0.4941 BFGS: 513 16:15:34 -149.412571 0.4456 BFGS: 514 16:15:35 -149.425199 0.5096 BFGS: 515 16:15:35 -149.433667 0.5675 BFGS: 516 16:15:35 -149.441048 0.5948 BFGS: 517 16:15:35 -149.447685 0.5181 BFGS: 518 16:15:35 -149.455734 0.5002 BFGS: 519 16:15:35 -149.464425 0.5217 BFGS: 520 16:15:35 -149.475908 0.5405 BFGS: 521 16:15:35 -149.498781 0.5253 BFGS: 522 16:15:35 -149.530121 0.4119 BFGS: 523 16:15:35 -149.559291 0.2280 BFGS: 524 16:15:35 -149.573729 0.1975 BFGS: 525 16:15:36 -149.578334 0.1094 BFGS: 526 16:15:36 -149.579178 0.0382 BFGS: 527 16:15:36 -149.579313 0.0098 BFGS: 528 16:15:36 -149.579326 0.0011 BFGS: 529 16:15:36 -149.579326 0.0002 BFGS: 530 16:15:36 -149.579326 0.0000 BFGS: 531 16:15:36 -149.579326 0.0000 BFGS: 532 16:15:36 -149.579326 0.0000 BFGS: 533 16:15:37 -149.579326 0.0000 BFGS: 534 16:15:37 -149.579326 0.0000 BFGS: 535 16:15:37 -149.579326 0.0000 Minimization converged after 535 steps. Maximum force component: 2.9795250803636265e-09 eV/Angstrom Maximum stress component: 1.2998037826910077e-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 = [[3.98795894e-31 1.53047233e-31 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.55329942e-01 1.44670058e-01 5.60702940e-01] [8.55329942e-01 7.10659884e-01 5.60702940e-01] [2.89340116e-01 1.44670058e-01 5.60702940e-01] [1.44670058e-01 8.55329942e-01 4.39297060e-01] [7.10659884e-01 8.55329942e-01 4.39297060e-01] [1.44670058e-01 2.89340116e-01 4.39297060e-01] [5.21996609e-01 4.78003391e-01 8.94036274e-01] [5.21996609e-01 4.39932170e-02 8.94036274e-01] [9.56006783e-01 4.78003391e-01 8.94036274e-01] [8.11336725e-01 1.88663275e-01 7.72630393e-01] [3.77326550e-01 1.88663275e-01 7.72630393e-01] [8.11336725e-01 6.22673450e-01 7.72630393e-01] [1.88663275e-01 8.11336725e-01 2.27369607e-01] [1.88663275e-01 3.77326550e-01 2.27369607e-01] [6.22673450e-01 8.11336725e-01 2.27369607e-01] [4.78003391e-01 5.21996609e-01 1.05963726e-01] [4.39932170e-02 5.21996609e-01 1.05963726e-01] [4.78003391e-01 9.56006783e-01 1.05963726e-01] [9.96988783e-01 3.01121663e-03 6.16870235e-01] [9.96988783e-01 9.93977567e-01 6.16870235e-01] [6.02243326e-03 3.01121663e-03 6.16870235e-01] [3.01121663e-03 9.96988783e-01 3.83129765e-01] [9.93977567e-01 9.96988783e-01 3.83129765e-01] [3.01121663e-03 6.02243326e-03 3.83129765e-01] [6.63655450e-01 3.36344550e-01 9.50203569e-01] [6.63655450e-01 3.27310900e-01 9.50203569e-01] [6.72689100e-01 3.36344550e-01 9.50203569e-01] [6.69677883e-01 3.30322117e-01 7.16463098e-01] [6.60644233e-01 3.30322117e-01 7.16463098e-01] [6.69677883e-01 3.39355767e-01 7.16463098e-01] [3.30322117e-01 6.69677883e-01 2.83536902e-01] [3.30322117e-01 6.60644233e-01 2.83536902e-01] [3.39355767e-01 6.69677883e-01 2.83536902e-01] [3.36344550e-01 6.63655450e-01 4.97964314e-02] [3.27310900e-01 6.63655450e-01 4.97964314e-02] [3.36344550e-01 6.72689100e-01 4.97964314e-02] [0.00000000e+00 5.29598636e-31 1.67043508e-01] [0.00000000e+00 9.06774504e-17 8.32956492e-01] [6.66666667e-01 3.33333333e-01 5.00376842e-01] [6.66666667e-01 3.33333333e-01 1.66289825e-01] [3.33333333e-01 6.66666667e-01 8.33710175e-01] [3.33333333e-01 6.66666667e-01 4.99623158e-01]] cellpar = Cell([[4.769375831976964, 3.2938400208611084e-17, 1.0418492374108193e-35], [-2.384687915988482, 4.130400630687593, 1.8160644866572294e-35], [1.488590782571527e-35, 5.815617794206086e-35, 9.711453638523471]]) forces = [[-1.17429107e-65 -4.58771352e-65 -7.66098611e-30] [-2.08762857e-65 -8.15593514e-65 -1.36195309e-29] [-1.17429107e-65 -4.58771352e-65 -7.66098611e-30] [ 1.02586778e-10 -5.92285041e-11 -1.64458789e-09] [-2.49226024e-26 1.18457008e-10 -1.64458789e-09] [-1.02586778e-10 -5.92285041e-11 -1.64458789e-09] [-1.02586778e-10 5.92285041e-11 1.64458789e-09] [ 1.02586778e-10 5.92285041e-11 1.64458789e-09] [ 2.49226024e-26 -1.18457008e-10 1.64458789e-09] [ 1.02586778e-10 -5.92285041e-11 -1.64458789e-09] [-2.24366150e-26 1.18457008e-10 -1.64458789e-09] [-1.02586778e-10 -5.92285041e-11 -1.64458789e-09] [-1.02586778e-10 5.92285041e-11 1.64458789e-09] [ 1.02586778e-10 5.92285041e-11 1.64458789e-09] [ 9.51191797e-27 -1.18457008e-10 1.64458789e-09] [ 1.02586778e-10 -5.92285041e-11 -1.64458789e-09] [ 1.88234636e-26 1.18457008e-10 -1.64458789e-09] [-1.02586778e-10 -5.92285041e-11 -1.64458789e-09] [-1.02586778e-10 5.92285041e-11 1.64458789e-09] [ 1.02586778e-10 5.92285041e-11 1.64458789e-09] [ 7.02593058e-27 -1.18457008e-10 1.64458789e-09] [-6.07239285e-10 3.50589765e-10 -2.89265836e-09] [ 3.15568632e-23 -7.01179529e-10 -2.89265836e-09] [ 6.07239285e-10 3.50589765e-10 -2.89265836e-09] [ 6.07239285e-10 -3.50589765e-10 2.89265836e-09] [-6.07239285e-10 -3.50589765e-10 2.89265836e-09] [-3.85878984e-23 7.01179529e-10 2.89265836e-09] [-6.07239285e-10 3.50589765e-10 -2.89265836e-09] [ 3.53423841e-24 -7.01179529e-10 -2.89265836e-09] [ 6.07239285e-10 3.50589765e-10 -2.89265836e-09] [ 6.07239285e-10 -3.50589765e-10 2.89265836e-09] [-6.07239285e-10 -3.50589765e-10 2.89265836e-09] [-2.54065889e-23 7.01179529e-10 2.89265836e-09] [-6.07239285e-10 3.50589765e-10 -2.89265836e-09] [ 2.06023540e-26 -7.01179529e-10 -2.89265836e-09] [ 6.07239285e-10 3.50589765e-10 -2.89265836e-09] [ 6.07239285e-10 -3.50589765e-10 2.89265836e-09] [-6.07239285e-10 -3.50589765e-10 2.89265836e-09] [-2.06023540e-26 7.01179529e-10 2.89265836e-09] [ 1.04510393e-30 1.44813848e-30 -2.97952508e-09] [-2.50824942e-30 1.44813848e-30 2.97952508e-09] [ 4.18041571e-31 1.44813848e-30 -2.97952508e-09] [-4.59845728e-30 3.62034620e-30 2.97952508e-09] [ 8.36083141e-31 -1.44813848e-30 -2.97952508e-09] [-4.59845728e-30 3.62034620e-30 2.97952508e-09]] stress = [-4.06804858e-12 -4.06804858e-12 1.29980378e-10 6.99248403e-32 1.21113376e-31 -1.79055978e-26] energy per atom = -3.323985031183734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0