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 12:26:45 -92.725311 2.775015 BFGS: 1 12:26:45 -93.251314 3.370860 BFGS: 2 12:26:45 -94.115403 1.431760 BFGS: 3 12:26:45 -95.558721 1.459773 BFGS: 4 12:26:45 -97.048827 1.751567 BFGS: 5 12:26:45 -100.156789 10.943379 BFGS: 6 12:26:45 -101.816497 17.977610 BFGS: 7 12:26:45 -103.600691 18.711931 BFGS: 8 12:26:45 -105.638677 16.885688 BFGS: 9 12:26:45 -108.161694 18.583473 BFGS: 10 12:26:45 -111.112520 3.523117 BFGS: 11 12:26:45 -112.973166 15.505745 BFGS: 12 12:26:45 -115.123707 4.367440 BFGS: 13 12:26:46 -117.647294 2.710542 BFGS: 14 12:26:46 -120.359194 2.954971 BFGS: 15 12:26:46 -123.174440 3.111338 BFGS: 16 12:26:46 -126.018768 2.972970 BFGS: 17 12:26:46 -127.889832 4.323901 BFGS: 18 12:26:46 -129.137283 8.553954 BFGS: 19 12:26:46 -132.233378 6.317605 BFGS: 20 12:26:46 -134.417782 5.431128 BFGS: 21 12:26:46 -136.241513 3.352965 BFGS: 22 12:26:46 -139.159033 2.290094 BFGS: 23 12:26:46 -136.248093 5.904385 BFGS: 24 12:26:46 -140.170258 2.342771 BFGS: 25 12:26:46 -140.299260 2.024990 BFGS: 26 12:26:46 -140.531993 1.345743 BFGS: 27 12:26:46 -140.602662 1.366568 BFGS: 28 12:26:46 -140.663310 1.254785 BFGS: 29 12:26:46 -140.763137 1.079533 BFGS: 30 12:26:46 -140.850410 0.943230 BFGS: 31 12:26:46 -140.925479 0.828081 BFGS: 32 12:26:46 -140.983439 0.639127 BFGS: 33 12:26:46 -141.018191 0.503571 BFGS: 34 12:26:46 -141.025819 0.453377 BFGS: 35 12:26:46 -141.028736 0.447334 BFGS: 36 12:26:47 -141.033206 0.450909 BFGS: 37 12:26:47 -141.038592 0.452807 BFGS: 38 12:26:47 -141.048970 0.436563 BFGS: 39 12:26:47 -141.061247 0.383429 BFGS: 40 12:26:47 -141.069164 0.309267 BFGS: 41 12:26:47 -141.070901 0.268577 BFGS: 42 12:26:47 -141.071156 0.258378 BFGS: 43 12:26:47 -141.071315 0.255543 BFGS: 44 12:26:47 -141.071752 0.251406 BFGS: 45 12:26:47 -141.072822 0.253170 BFGS: 46 12:26:47 -141.075885 0.254211 BFGS: 47 12:26:47 -141.081708 0.270459 BFGS: 48 12:26:47 -141.087615 0.306553 BFGS: 49 12:26:47 -141.093810 0.336164 BFGS: 50 12:26:47 -141.100411 0.358769 BFGS: 51 12:26:47 -141.111569 0.385196 BFGS: 52 12:26:47 -141.122845 0.412171 BFGS: 53 12:26:47 -141.134263 0.436663 BFGS: 54 12:26:47 -141.145948 0.452807 BFGS: 55 12:26:47 -141.158074 0.480595 BFGS: 56 12:26:47 -141.170415 0.523437 BFGS: 57 12:26:47 -141.182760 0.561738 BFGS: 58 12:26:47 -141.195024 0.596002 BFGS: 59 12:26:47 -141.207131 0.626670 BFGS: 60 12:26:47 -141.218997 0.654154 BFGS: 61 12:26:47 -141.230551 0.678832 BFGS: 62 12:26:47 -141.241741 0.701047 BFGS: 63 12:26:47 -141.252544 0.721099 BFGS: 64 12:26:47 -141.262961 0.739243 BFGS: 65 12:26:47 -141.273015 0.755687 BFGS: 66 12:26:47 -141.282741 0.770591 BFGS: 67 12:26:47 -141.292179 0.784072 BFGS: 68 12:26:47 -141.301370 0.796214 BFGS: 69 12:26:48 -141.310353 0.807082 BFGS: 70 12:26:48 -141.319161 0.816720 BFGS: 71 12:26:48 -141.327823 0.825168 BFGS: 72 12:26:48 -141.336365 0.832457 BFGS: 73 12:26:48 -141.344809 0.838613 BFGS: 74 12:26:48 -141.353174 0.843661 BFGS: 75 12:26:48 -141.361476 0.847621 BFGS: 76 12:26:48 -141.369730 0.850509 BFGS: 77 12:26:48 -141.377956 0.853431 BFGS: 78 12:26:48 -141.386020 0.859361 BFGS: 79 12:26:48 -141.393692 0.867939 BFGS: 80 12:26:48 -141.401126 0.876783 BFGS: 81 12:26:48 -141.408381 0.885084 BFGS: 82 12:26:48 -141.415505 0.892555 BFGS: 83 12:26:48 -141.422555 0.899131 BFGS: 84 12:26:48 -141.429579 0.904824 BFGS: 85 12:26:48 -141.436620 0.909654 BFGS: 86 12:26:48 -141.443717 0.912006 BFGS: 87 12:26:48 -141.450700 0.911811 BFGS: 88 12:26:48 -141.457244 0.914264 BFGS: 89 12:26:48 -141.463454 0.918459 BFGS: 90 12:26:48 -141.469407 0.923926 BFGS: 91 12:26:48 -141.475213 0.930301 BFGS: 92 12:26:48 -141.481022 0.937189 BFGS: 93 12:26:49 -141.486989 0.944137 BFGS: 94 12:26:49 -141.493238 0.950680 BFGS: 95 12:26:49 -141.499864 0.956382 BFGS: 96 12:26:49 -141.506942 0.960854 BFGS: 97 12:26:49 -141.514537 0.963751 BFGS: 98 12:26:49 -141.522705 0.964763 BFGS: 99 12:26:49 -141.531500 0.963604 BFGS: 100 12:26:49 -141.540976 0.959995 BFGS: 101 12:26:49 -141.551187 0.953658 BFGS: 102 12:26:49 -141.562186 0.944300 BFGS: 103 12:26:49 -141.574027 0.931609 BFGS: 104 12:26:49 -141.586763 0.915235 BFGS: 105 12:26:49 -141.600441 0.894773 BFGS: 106 12:26:49 -141.615106 0.869741 BFGS: 107 12:26:50 -141.630792 0.839543 BFGS: 108 12:26:50 -141.647516 0.815925 BFGS: 109 12:26:50 -141.665268 0.800513 BFGS: 110 12:26:50 -141.683989 0.784153 BFGS: 111 12:26:50 -141.703533 0.767503 BFGS: 112 12:26:50 -141.723567 0.751579 BFGS: 113 12:26:50 -141.743272 0.738032 BFGS: 114 12:26:50 -141.759035 0.729946 BFGS: 115 12:26:50 -141.761963 0.717808 BFGS: 116 12:26:50 -141.765813 0.694734 BFGS: 117 12:26:50 -141.767968 0.674613 BFGS: 118 12:26:50 -141.769131 0.656696 BFGS: 119 12:26:50 -141.769668 0.646977 BFGS: 120 12:26:50 -141.770341 0.634869 BFGS: 121 12:26:50 -141.771187 0.624994 BFGS: 122 12:26:50 -141.774053 0.600577 BFGS: 123 12:26:51 -141.779191 0.566840 BFGS: 124 12:26:51 -141.788607 0.513874 BFGS: 125 12:26:51 -141.806327 0.418805 BFGS: 126 12:26:51 -141.848237 0.575935 BFGS: 127 12:26:51 -141.863721 0.656081 BFGS: 128 12:26:51 -141.875189 0.694112 BFGS: 129 12:26:51 -141.885975 0.722666 BFGS: 130 12:26:51 -141.896030 0.746257 BFGS: 131 12:26:51 -141.905481 0.768324 BFGS: 132 12:26:51 -141.914319 0.790285 BFGS: 133 12:26:51 -141.922433 0.810711 BFGS: 134 12:26:51 -141.929956 0.830115 BFGS: 135 12:26:51 -141.937026 0.849918 BFGS: 136 12:26:51 -141.943680 0.870512 BFGS: 137 12:26:51 -141.949932 0.891973 BFGS: 138 12:26:51 -141.955795 0.914263 BFGS: 139 12:26:51 -141.961287 0.937295 BFGS: 140 12:26:51 -141.966430 0.960963 BFGS: 141 12:26:51 -141.971253 0.985146 BFGS: 142 12:26:52 -141.975792 1.009714 BFGS: 143 12:26:52 -141.980083 1.034516 BFGS: 144 12:26:52 -141.984164 1.059502 BFGS: 145 12:26:52 -141.988074 1.096453 BFGS: 146 12:26:52 -141.991847 1.132159 BFGS: 147 12:26:52 -141.995518 1.166233 BFGS: 148 12:26:52 -141.999118 1.198237 BFGS: 149 12:26:52 -142.002673 1.227708 BFGS: 150 12:26:52 -142.006207 1.254188 BFGS: 151 12:26:52 -142.009740 1.277271 BFGS: 152 12:26:52 -142.013289 1.296651 BFGS: 153 12:26:52 -142.016866 1.312161 BFGS: 154 12:26:52 -142.020485 1.323783 BFGS: 155 12:26:52 -142.024153 1.331637 BFGS: 156 12:26:52 -142.027880 1.335914 BFGS: 157 12:26:52 -142.031763 1.337887 BFGS: 158 12:26:52 -142.035909 1.338202 BFGS: 159 12:26:52 -142.040382 1.336816 BFGS: 160 12:26:53 -142.045177 1.333715 BFGS: 161 12:26:53 -142.050293 1.328977 BFGS: 162 12:26:53 -142.055732 1.322730 BFGS: 163 12:26:53 -142.061486 1.315138 BFGS: 164 12:26:53 -142.067541 1.306385 BFGS: 165 12:26:53 -142.073877 1.296654 BFGS: 166 12:26:53 -142.080475 1.286114 BFGS: 167 12:26:53 -142.087268 1.274992 BFGS: 168 12:26:53 -142.094176 1.263521 BFGS: 169 12:26:53 -142.100974 1.268214 BFGS: 170 12:26:53 -142.107249 1.281495 BFGS: 171 12:26:53 -142.113086 1.295328 BFGS: 172 12:26:53 -142.118583 1.308683 BFGS: 173 12:26:54 -142.123797 1.321279 BFGS: 174 12:26:54 -142.128769 1.333195 BFGS: 175 12:26:54 -142.133527 1.344510 BFGS: 176 12:26:54 -142.138091 1.355323 BFGS: 177 12:26:54 -142.142476 1.365714 BFGS: 178 12:26:54 -142.146693 1.375758 BFGS: 179 12:26:54 -142.150751 1.385513 BFGS: 180 12:26:54 -142.154658 1.395033 BFGS: 181 12:26:55 -142.158419 1.404363 BFGS: 182 12:26:55 -142.162039 1.413544 BFGS: 183 12:26:55 -142.165523 1.422611 BFGS: 184 12:26:55 -142.168875 1.431599 BFGS: 185 12:26:55 -142.172096 1.440539 BFGS: 186 12:26:55 -142.175190 1.449462 BFGS: 187 12:26:55 -142.178159 1.458397 BFGS: 188 12:26:55 -142.181005 1.467374 BFGS: 189 12:26:55 -142.183730 1.476424 BFGS: 190 12:26:55 -142.186336 1.485580 BFGS: 191 12:26:55 -142.188824 1.494875 BFGS: 192 12:26:55 -142.191195 1.504345 BFGS: 193 12:26:55 -142.193451 1.514031 BFGS: 194 12:26:55 -142.195592 1.523976 BFGS: 195 12:26:55 -142.197621 1.534228 BFGS: 196 12:26:55 -142.199537 1.544843 BFGS: 197 12:26:56 -142.201343 1.555883 BFGS: 198 12:26:56 -142.203039 1.567423 BFGS: 199 12:26:56 -142.204628 1.579549 BFGS: 200 12:26:56 -142.206071 1.592391 BFGS: 201 12:26:56 -142.206521 1.609966 BFGS: 202 12:26:56 -142.207724 1.628374 BFGS: 203 12:26:56 -142.209759 1.667744 BFGS: 204 12:26:56 -142.210109 1.681122 BFGS: 205 12:26:56 -142.203653 1.698905 BFGS: 206 12:26:56 -142.210215 1.679383 BFGS: 207 12:26:56 -142.210280 1.678176 BFGS: 208 12:26:57 -142.209828 1.669552 BFGS: 209 12:26:57 -142.210413 1.675360 BFGS: 210 12:26:57 -142.210484 1.674333 BFGS: 211 12:26:57 -142.210382 1.673359 BFGS: 212 12:26:57 -142.210508 1.674320 BFGS: 213 12:26:57 -142.210512 1.674505 BFGS: 214 12:26:57 -142.210697 1.678814 BFGS: 215 12:26:57 -142.211125 1.686025 BFGS: 216 12:26:57 -142.212086 1.696564 BFGS: 217 12:26:57 -142.214712 1.715593 BFGS: 218 12:26:57 -142.221590 1.748890 BFGS: 219 12:26:57 -142.237233 1.797942 BFGS: 220 12:26:57 -142.253209 1.830782 BFGS: 221 12:26:57 -142.270219 1.857199 BFGS: 222 12:26:57 -142.288001 1.880367 BFGS: 223 12:26:57 -142.306234 1.901612 BFGS: 224 12:26:57 -142.324310 1.921136 BFGS: 225 12:26:57 -142.342442 1.939110 BFGS: 226 12:26:57 -142.360813 1.956435 BFGS: 227 12:26:57 -142.379430 1.973229 BFGS: 228 12:26:57 -142.398363 1.989543 BFGS: 229 12:26:58 -142.417653 2.005357 BFGS: 230 12:26:58 -142.437350 2.020683 BFGS: 231 12:26:58 -142.457496 2.035557 BFGS: 232 12:26:58 -142.478134 2.050044 BFGS: 233 12:26:58 -142.499304 2.064237 BFGS: 234 12:26:58 -142.521045 2.078261 BFGS: 235 12:26:58 -142.543393 2.092270 BFGS: 236 12:26:58 -142.566386 2.106455 BFGS: 237 12:26:58 -142.590062 2.121044 BFGS: 238 12:26:58 -142.614461 2.136304 BFGS: 239 12:26:58 -142.639628 2.152552 BFGS: 240 12:26:58 -142.665612 2.170154 BFGS: 241 12:26:58 -142.692474 2.189532 BFGS: 242 12:26:58 -142.720288 2.211166 BFGS: 243 12:26:58 -142.749149 2.235597 BFGS: 244 12:26:58 -142.779180 2.263412 BFGS: 245 12:26:58 -142.800016 2.487568 BFGS: 246 12:26:58 -142.831688 2.431589 BFGS: 247 12:26:58 -142.865719 2.339152 BFGS: 248 12:26:58 -142.900243 2.221955 BFGS: 249 12:26:58 -142.935406 2.085061 BFGS: 250 12:26:58 -142.971743 1.920274 BFGS: 251 12:26:58 -143.013560 1.690236 BFGS: 252 12:26:58 -143.072968 1.287747 BFGS: 253 12:26:58 -143.175647 0.935790 BFGS: 254 12:26:58 -143.386551 0.744464 BFGS: 255 12:26:58 -143.484478 1.020783 BFGS: 256 12:26:58 -143.531427 1.046541 BFGS: 257 12:26:59 -143.575697 1.048174 BFGS: 258 12:26:59 -143.618315 1.048369 BFGS: 259 12:26:59 -143.659955 1.048801 BFGS: 260 12:26:59 -143.700997 1.049563 BFGS: 261 12:26:59 -143.739611 1.050593 BFGS: 262 12:26:59 -143.772833 1.054138 BFGS: 263 12:26:59 -143.802863 1.056640 BFGS: 264 12:26:59 -143.830297 1.057781 BFGS: 265 12:26:59 -143.855299 1.057838 BFGS: 266 12:26:59 -143.877975 1.056993 BFGS: 267 12:26:59 -143.898472 1.055348 BFGS: 268 12:26:59 -143.917015 1.052960 BFGS: 269 12:26:59 -143.933937 1.049854 BFGS: 270 12:26:59 -143.949713 1.046031 BFGS: 271 12:26:59 -143.964993 1.041481 BFGS: 272 12:26:59 -143.980636 1.036191 BFGS: 273 12:26:59 -143.997685 1.030160 BFGS: 274 12:26:59 -144.015432 1.024101 BFGS: 275 12:26:59 -144.033358 1.018548 BFGS: 276 12:26:59 -144.051936 1.013285 BFGS: 277 12:26:59 -144.071311 1.008428 BFGS: 278 12:26:59 -144.091479 1.004004 BFGS: 279 12:26:59 -144.112378 0.999955 BFGS: 280 12:26:59 -144.133926 0.996233 BFGS: 281 12:26:59 -144.156044 0.992799 BFGS: 282 12:26:59 -144.178536 0.958308 BFGS: 283 12:27:00 -144.196642 0.825298 BFGS: 284 12:27:00 -144.212416 0.776814 BFGS: 285 12:27:00 -144.227875 0.746968 BFGS: 286 12:27:00 -144.243160 0.724484 BFGS: 287 12:27:00 -144.258269 0.705404 BFGS: 288 12:27:00 -144.273175 0.688087 BFGS: 289 12:27:00 -144.287854 0.671812 BFGS: 290 12:27:00 -144.302285 0.656251 BFGS: 291 12:27:00 -144.316453 0.641249 BFGS: 292 12:27:00 -144.330347 0.626731 BFGS: 293 12:27:00 -144.343957 0.615645 BFGS: 294 12:27:00 -144.357278 0.613586 BFGS: 295 12:27:00 -144.370304 0.611385 BFGS: 296 12:27:01 -144.383032 0.609040 BFGS: 297 12:27:01 -144.395459 0.606549 BFGS: 298 12:27:01 -144.407584 0.603913 BFGS: 299 12:27:01 -144.419406 0.601135 BFGS: 300 12:27:01 -144.430924 0.598215 BFGS: 301 12:27:01 -144.442139 0.595155 BFGS: 302 12:27:01 -144.453052 0.591956 BFGS: 303 12:27:01 -144.463662 0.588619 BFGS: 304 12:27:01 -144.473971 0.585144 BFGS: 305 12:27:01 -144.483981 0.581532 BFGS: 306 12:27:01 -144.493691 0.577781 BFGS: 307 12:27:02 -144.503103 0.573893 BFGS: 308 12:27:02 -144.512218 0.569865 BFGS: 309 12:27:02 -144.521037 0.565698 BFGS: 310 12:27:02 -144.529561 0.561390 BFGS: 311 12:27:02 -144.537789 0.556940 BFGS: 312 12:27:02 -144.545723 0.552346 BFGS: 313 12:27:02 -144.553362 0.547606 BFGS: 314 12:27:02 -144.560707 0.542720 BFGS: 315 12:27:03 -144.567757 0.537684 BFGS: 316 12:27:03 -144.574511 0.532496 BFGS: 317 12:27:03 -144.580970 0.527153 BFGS: 318 12:27:03 -144.587131 0.521653 BFGS: 319 12:27:04 -144.592993 0.515993 BFGS: 320 12:27:04 -144.598556 0.510169 BFGS: 321 12:27:04 -144.603816 0.504178 BFGS: 322 12:27:04 -144.608772 0.498015 BFGS: 323 12:27:04 -144.613422 0.491675 BFGS: 324 12:27:04 -144.617762 0.485154 BFGS: 325 12:27:04 -144.621790 0.478445 BFGS: 326 12:27:04 -144.625502 0.471540 BFGS: 327 12:27:05 -144.628895 0.464431 BFGS: 328 12:27:05 -144.631965 0.457106 BFGS: 329 12:27:05 -144.634707 0.449548 BFGS: 330 12:27:05 -144.637119 0.441734 BFGS: 331 12:27:05 -144.639195 0.433629 BFGS: 332 12:27:05 -144.640934 0.425167 BFGS: 333 12:27:05 -144.642339 0.416221 BFGS: 334 12:27:05 -144.643429 0.406461 BFGS: 335 12:27:06 -144.644193 0.397728 BFGS: 336 12:27:06 -144.644875 0.393122 BFGS: 337 12:27:07 -144.645999 0.389815 BFGS: 338 12:27:07 -144.646493 0.392115 BFGS: 339 12:27:07 -144.646599 0.394933 BFGS: 340 12:27:07 -144.646607 0.395562 BFGS: 341 12:27:07 -144.646610 0.395669 BFGS: 342 12:27:07 -144.646615 0.395714 BFGS: 343 12:27:08 -144.646619 0.395672 BFGS: 344 12:27:08 -144.646622 0.395656 BFGS: 345 12:27:08 -144.646623 0.395745 BFGS: 346 12:27:08 -144.646623 0.395901 BFGS: 347 12:27:08 -144.646623 0.396095 BFGS: 348 12:27:08 -144.646623 0.396272 BFGS: 349 12:27:09 -144.646623 0.396489 BFGS: 350 12:27:09 -144.646623 0.396582 BFGS: 351 12:27:09 -144.646623 0.396826 BFGS: 352 12:27:09 -144.646623 0.396917 BFGS: 353 12:27:09 -144.646624 0.397170 BFGS: 354 12:27:09 -144.646624 0.397458 BFGS: 355 12:27:09 -144.646624 0.397958 BFGS: 356 12:27:09 -144.646624 0.398721 BFGS: 357 12:27:09 -144.646626 0.399965 BFGS: 358 12:27:09 -144.646630 0.401959 BFGS: 359 12:27:09 -144.646640 0.405190 BFGS: 360 12:27:09 -144.646667 0.410418 BFGS: 361 12:27:10 -144.646736 0.418908 BFGS: 362 12:27:10 -144.646919 0.432723 BFGS: 363 12:27:10 -144.647399 0.455318 BFGS: 364 12:27:10 -144.648657 0.492636 BFGS: 365 12:27:10 -144.651984 0.556175 BFGS: 366 12:27:10 -144.659533 0.654262 BFGS: 367 12:27:10 -144.672998 0.746169 BFGS: 368 12:27:10 -144.677924 0.740317 BFGS: 369 12:27:11 -144.684003 0.726238 BFGS: 370 12:27:11 -144.691585 0.703433 BFGS: 371 12:27:11 -144.699885 0.677079 BFGS: 372 12:27:11 -144.708779 0.653764 BFGS: 373 12:27:11 -144.718227 0.646340 BFGS: 374 12:27:11 -144.727162 0.636679 BFGS: 375 12:27:12 -144.736261 0.615867 BFGS: 376 12:27:12 -144.746830 0.588721 BFGS: 377 12:27:12 -144.759714 0.555881 BFGS: 378 12:27:12 -144.775051 0.516857 BFGS: 379 12:27:12 -144.791641 0.474678 BFGS: 380 12:27:12 -144.807219 0.439402 BFGS: 381 12:27:12 -144.820520 0.420179 BFGS: 382 12:27:12 -144.831737 0.418828 BFGS: 383 12:27:12 -144.841592 0.434348 BFGS: 384 12:27:13 -144.850997 0.473635 BFGS: 385 12:27:13 -144.863420 0.609432 BFGS: 386 12:27:13 -144.867659 0.665839 BFGS: 387 12:27:13 -144.880401 0.591317 BFGS: 388 12:27:13 -144.891415 0.561071 BFGS: 389 12:27:13 -144.902313 0.543635 BFGS: 390 12:27:13 -144.913332 0.531953 BFGS: 391 12:27:13 -144.924555 0.523463 BFGS: 392 12:27:13 -144.936020 0.517040 BFGS: 393 12:27:14 -144.947745 0.512096 BFGS: 394 12:27:14 -144.959739 0.508274 BFGS: 395 12:27:14 -144.972003 0.505333 BFGS: 396 12:27:14 -144.984532 0.503096 BFGS: 397 12:27:14 -144.997321 0.501432 BFGS: 398 12:27:14 -145.010362 0.500243 BFGS: 399 12:27:14 -145.023646 0.499454 BFGS: 400 12:27:14 -145.037164 0.499005 BFGS: 401 12:27:15 -145.050906 0.498851 BFGS: 402 12:27:15 -145.064865 0.498954 BFGS: 403 12:27:15 -145.079030 0.499286 BFGS: 404 12:27:15 -145.093395 0.499822 BFGS: 405 12:27:15 -145.107951 0.500542 BFGS: 406 12:27:15 -145.122692 0.501428 BFGS: 407 12:27:15 -145.137612 0.502467 BFGS: 408 12:27:15 -145.152703 0.503646 BFGS: 409 12:27:15 -145.167960 0.504954 BFGS: 410 12:27:15 -145.183379 0.506381 BFGS: 411 12:27:15 -145.198954 0.507920 BFGS: 412 12:27:16 -145.214681 0.509562 BFGS: 413 12:27:16 -145.230555 0.511302 BFGS: 414 12:27:16 -145.246573 0.513133 BFGS: 415 12:27:16 -145.262732 0.515051 BFGS: 416 12:27:16 -145.279028 0.517050 BFGS: 417 12:27:16 -145.295458 0.519126 BFGS: 418 12:27:17 -145.312018 0.521275 BFGS: 419 12:27:17 -145.328708 0.523495 BFGS: 420 12:27:17 -145.345524 0.525782 BFGS: 421 12:27:17 -145.362464 0.528132 BFGS: 422 12:27:17 -145.379525 0.530545 BFGS: 423 12:27:17 -145.396707 0.533017 BFGS: 424 12:27:17 -145.414007 0.535546 BFGS: 425 12:27:18 -145.431423 0.538131 BFGS: 426 12:27:18 -145.448955 0.540769 BFGS: 427 12:27:18 -145.466600 0.543460 BFGS: 428 12:27:18 -145.484357 0.546202 BFGS: 429 12:27:18 -145.502225 0.548994 BFGS: 430 12:27:18 -145.520204 0.551834 BFGS: 431 12:27:18 -145.538292 0.554723 BFGS: 432 12:27:19 -145.556487 0.557658 BFGS: 433 12:27:19 -145.574790 0.560640 BFGS: 434 12:27:19 -145.593199 0.563667 BFGS: 435 12:27:19 -145.611714 0.566740 BFGS: 436 12:27:19 -145.630334 0.569856 BFGS: 437 12:27:20 -145.649059 0.573017 BFGS: 438 12:27:20 -145.667887 0.576222 BFGS: 439 12:27:20 -145.686819 0.579469 BFGS: 440 12:27:20 -145.705854 0.582760 BFGS: 441 12:27:20 -145.724991 0.586094 BFGS: 442 12:27:20 -145.744231 0.589470 BFGS: 443 12:27:20 -145.763573 0.592889 BFGS: 444 12:27:20 -145.782247 0.596401 BFGS: 445 12:27:21 -145.890757 0.575637 BFGS: 446 12:27:21 -146.043243 0.786480 BFGS: 447 12:27:21 -146.100130 0.879336 BFGS: 448 12:27:21 -146.150360 0.925092 BFGS: 449 12:27:21 -146.210995 0.929744 BFGS: 450 12:27:21 -146.271639 0.931214 BFGS: 451 12:27:21 -146.329495 0.932242 BFGS: 452 12:27:22 -146.385115 0.933601 BFGS: 453 12:27:22 -146.438635 0.935365 BFGS: 454 12:27:22 -146.490277 0.937531 BFGS: 455 12:27:22 -146.540194 0.940078 BFGS: 456 12:27:22 -146.588515 0.942984 BFGS: 457 12:27:22 -146.635344 0.946230 BFGS: 458 12:27:22 -146.680772 0.949800 BFGS: 459 12:27:22 -146.724879 0.953678 BFGS: 460 12:27:22 -146.767737 0.957849 BFGS: 461 12:27:22 -146.809408 0.962299 BFGS: 462 12:27:23 -146.849953 0.967013 BFGS: 463 12:27:23 -146.889427 0.971977 BFGS: 464 12:27:23 -146.927879 0.977177 BFGS: 465 12:27:23 -146.965358 0.982600 BFGS: 466 12:27:23 -147.001909 0.988231 BFGS: 467 12:27:23 -147.037575 0.994059 BFGS: 468 12:27:24 -147.072399 1.000070 BFGS: 469 12:27:24 -147.106422 1.006252 BFGS: 470 12:27:24 -147.139683 1.012595 BFGS: 471 12:27:24 -147.172226 1.019086 BFGS: 472 12:27:24 -147.204093 1.025717 BFGS: 473 12:27:24 -147.235327 1.032477 BFGS: 474 12:27:24 -147.265976 1.039359 BFGS: 475 12:27:24 -147.296091 1.046356 BFGS: 476 12:27:25 -147.325725 1.053461 BFGS: 477 12:27:25 -147.354940 1.060671 BFGS: 478 12:27:25 -147.383802 1.067980 BFGS: 479 12:27:25 -147.412384 1.075387 BFGS: 480 12:27:25 -147.440771 1.082893 BFGS: 481 12:27:25 -147.469055 1.090497 BFGS: 482 12:27:25 -147.497339 1.098203 BFGS: 483 12:27:25 -147.525742 1.106017 BFGS: 484 12:27:26 -147.554395 1.113945 BFGS: 485 12:27:26 -147.583444 1.121997 BFGS: 486 12:27:26 -147.613052 1.130183 BFGS: 487 12:27:26 -147.643399 1.138519 BFGS: 488 12:27:26 -147.674684 1.147019 BFGS: 489 12:27:26 -147.707124 1.155703 BFGS: 490 12:27:26 -147.740955 1.164592 BFGS: 491 12:27:26 -147.776432 1.173708 BFGS: 492 12:27:26 -147.813827 1.183077 BFGS: 493 12:27:26 -147.817768 1.119498 BFGS: 494 12:27:26 -147.879475 1.129642 BFGS: 495 12:27:27 -147.967495 1.150731 BFGS: 496 12:27:27 -148.062881 1.178261 BFGS: 497 12:27:27 -148.154008 1.204681 BFGS: 498 12:27:27 -148.243826 1.221243 BFGS: 499 12:27:27 -148.333386 1.232277 BFGS: 500 12:27:27 -148.422980 1.243291 BFGS: 501 12:27:27 -148.512944 1.254169 BFGS: 502 12:27:27 -148.603397 1.264866 BFGS: 503 12:27:27 -148.694309 1.275406 BFGS: 504 12:27:27 -148.785619 1.285822 BFGS: 505 12:27:27 -148.877259 1.296148 BFGS: 506 12:27:28 -148.969158 1.306416 BFGS: 507 12:27:28 -149.061135 1.316690 BFGS: 508 12:27:28 -149.153103 1.327009 BFGS: 509 12:27:28 -149.235074 1.128981 BFGS: 510 12:27:28 -149.329381 0.847618 BFGS: 511 12:27:28 -149.383236 0.635334 BFGS: 512 12:27:28 -149.405904 0.494081 BFGS: 513 12:27:28 -149.412571 0.445605 BFGS: 514 12:27:28 -149.425199 0.509578 BFGS: 515 12:27:28 -149.433667 0.567475 BFGS: 516 12:27:28 -149.441048 0.594835 BFGS: 517 12:27:29 -149.447685 0.518113 BFGS: 518 12:27:29 -149.455734 0.500249 BFGS: 519 12:27:29 -149.464425 0.521721 BFGS: 520 12:27:29 -149.475908 0.540501 BFGS: 521 12:27:29 -149.498781 0.525314 BFGS: 522 12:27:29 -149.530121 0.411890 BFGS: 523 12:27:29 -149.559291 0.227997 BFGS: 524 12:27:29 -149.573729 0.197526 BFGS: 525 12:27:29 -149.578334 0.109375 BFGS: 526 12:27:29 -149.579178 0.038204 BFGS: 527 12:27:30 -149.579313 0.009792 BFGS: 528 12:27:30 -149.579326 0.001070 BFGS: 529 12:27:30 -149.579326 0.000187 BFGS: 530 12:27:30 -149.579326 0.000032 BFGS: 531 12:27:30 -149.579326 0.000005 BFGS: 532 12:27:30 -149.579326 0.000001 BFGS: 533 12:27:30 -149.579326 0.000000 BFGS: 534 12:27:30 -149.579326 0.000000 BFGS: 535 12:27:30 -149.579326 0.000000 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