element(s): ['C', 'O'] AFLOW prototype label: AB_hR16_161_ab_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.112216', '1.3658646', '0.040482743', '0.95775785', '0.039673472', '0.53457745', '0.2536623', '0.92025972', '0.44527309', '0.26211337'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0.04048274] [0.7637024 0.02230877 0.27597107] [0. 0. 0.95775785] [0.37771099 0.28043536 0.54254873]] spacegroup = 161 cell = [[10.1122, 0, 0], [-5.0561, 8.757422088149, 0], [0, 0, 13.8119]] ========================================= Step Time Energy fmax BFGS: 0 13:16:56 -271.127829 25.284030 BFGS: 1 13:16:57 -284.882920 7.064910 BFGS: 2 13:16:58 -287.693904 3.552103 BFGS: 3 13:16:58 -288.261392 2.025992 BFGS: 4 13:16:58 -287.852192 7.301333 BFGS: 5 13:16:58 -288.214434 2.285164 BFGS: 6 13:16:59 -288.349329 1.120000 BFGS: 7 13:16:59 -288.395648 0.097843 BFGS: 8 13:16:59 -288.396642 0.084723 BFGS: 9 13:17:00 -288.402073 0.317834 BFGS: 10 13:17:01 -288.411879 0.632524 BFGS: 11 13:17:02 -288.427993 0.920136 BFGS: 12 13:17:03 -288.450758 0.896842 BFGS: 13 13:17:04 -288.489073 0.601361 BFGS: 14 13:17:04 -288.524219 0.390701 BFGS: 15 13:17:05 -288.545961 0.452518 BFGS: 16 13:17:05 -288.571738 0.226834 BFGS: 17 13:17:06 -288.586169 0.405690 BFGS: 18 13:17:06 -288.602931 0.386786 BFGS: 19 13:17:07 -288.619859 0.279540 BFGS: 20 13:17:07 -288.632633 0.278264 BFGS: 21 13:17:08 -288.646014 0.130157 BFGS: 22 13:17:08 -288.653526 0.277509 BFGS: 23 13:17:09 -288.662494 0.252336 BFGS: 24 13:17:09 -288.671289 0.171025 BFGS: 25 13:17:10 -288.677907 0.170410 BFGS: 26 13:17:10 -288.685006 0.090901 BFGS: 27 13:17:10 -288.689253 0.162499 BFGS: 28 13:17:11 -288.694479 0.144648 BFGS: 29 13:17:11 -288.699873 0.104176 BFGS: 30 13:17:12 -288.669012 0.441411 BFGS: 31 13:17:12 -288.697907 0.378077 BFGS: 32 13:17:12 -288.698258 0.329154 BFGS: 33 13:17:13 -288.701751 0.156796 BFGS: 34 13:17:13 -288.706343 0.087708 BFGS: 35 13:17:13 -288.712247 0.438245 BFGS: 36 13:17:14 -288.715555 0.150812 BFGS: 37 13:17:14 -288.724602 0.115908 BFGS: 38 13:17:15 -288.748526 0.146140 BFGS: 39 13:17:15 -288.770296 0.267526 BFGS: 40 13:17:16 -288.739996 0.507758 BFGS: 41 13:17:16 -288.781738 0.102465 BFGS: 42 13:17:17 -288.788033 0.072248 BFGS: 43 13:17:17 -288.730125 0.247464 BFGS: 44 13:17:18 -288.784741 0.221364 BFGS: 45 13:17:18 -288.773941 0.090623 BFGS: 46 13:17:19 -288.788903 0.115459 BFGS: 47 13:17:19 -288.768470 0.217179 BFGS: 48 13:17:20 -288.808052 0.163397 BFGS: 49 13:17:20 -288.807870 0.206322 BFGS: 50 13:17:21 -288.817739 0.186365 BFGS: 51 13:17:21 -288.810483 0.303778 BFGS: 52 13:17:21 -288.815183 0.145241 BFGS: 53 13:17:21 -288.826086 0.134785 BFGS: 54 13:17:21 -288.775281 0.337539 BFGS: 55 13:17:21 -288.826326 0.191389 BFGS: 56 13:17:21 -288.815899 0.180250 BFGS: 57 13:17:21 -288.821512 0.103313 BFGS: 58 13:17:21 -288.825793 0.189678 BFGS: 59 13:17:21 -288.827409 0.082560 BFGS: 60 13:17:21 -288.830748 0.074349 BFGS: 61 13:17:22 -288.815923 0.195588 BFGS: 62 13:17:22 -288.835296 0.067161 BFGS: 63 13:17:22 -288.838040 0.066849 BFGS: 64 13:17:22 -288.809261 0.201208 BFGS: 65 13:17:22 -288.831898 0.184028 BFGS: 66 13:17:23 -288.828809 0.095268 BFGS: 67 13:17:23 -288.833837 0.068993 BFGS: 68 13:17:24 -288.831834 0.192294 BFGS: 69 13:17:25 -288.838411 0.066625 BFGS: 70 13:17:26 -288.840922 0.066288 BFGS: 71 13:17:26 -288.828095 0.197083 BFGS: 72 13:17:27 -288.840163 0.187575 BFGS: 73 13:17:27 -288.834428 0.072304 BFGS: 74 13:17:28 -288.839296 0.066508 BFGS: 75 13:17:28 -288.842151 0.195296 BFGS: 76 13:17:29 -288.844202 0.076394 BFGS: 77 13:17:29 -288.846629 0.087011 BFGS: 78 13:17:29 -288.844127 0.201998 BFGS: 79 13:17:30 -288.849215 0.201114 BFGS: 80 13:17:30 -288.842507 0.066598 BFGS: 81 13:17:30 -288.848811 0.095168 BFGS: 82 13:17:30 -288.856138 0.135912 BFGS: 83 13:17:31 -288.862742 0.149184 BFGS: 84 13:17:31 -288.862225 0.227044 BFGS: 85 13:17:31 -288.871771 0.174208 BFGS: 86 13:17:31 -288.876877 0.185506 BFGS: 87 13:17:32 -288.881784 0.193952 BFGS: 88 13:17:32 -288.886525 0.202757 BFGS: 89 13:17:32 -288.891126 0.211302 BFGS: 90 13:17:33 -288.895608 0.219641 BFGS: 91 13:17:33 -288.882726 0.394844 BFGS: 92 13:17:34 -288.899012 0.373167 BFGS: 93 13:17:34 -288.901549 0.330919 BFGS: 94 13:17:35 -288.907289 0.302027 BFGS: 95 13:17:35 -288.917852 0.265413 BFGS: 96 13:17:35 -288.927866 0.240539 BFGS: 97 13:17:35 -288.937604 0.222562 BFGS: 98 13:17:36 -288.947119 0.208722 BFGS: 99 13:17:36 -288.956422 0.211501 BFGS: 100 13:17:36 -288.965511 0.249833 BFGS: 101 13:17:36 -288.974390 0.292322 BFGS: 102 13:17:36 -288.983071 0.338199 BFGS: 103 13:17:36 -288.991583 0.386695 BFGS: 104 13:17:36 -288.999010 0.297419 BFGS: 105 13:17:36 -289.004675 0.349693 BFGS: 106 13:17:36 -288.997476 0.531986 BFGS: 107 13:17:36 -289.008849 0.300740 BFGS: 108 13:17:37 -289.010922 0.390618 BFGS: 109 13:17:37 -289.017174 0.373649 BFGS: 110 13:17:37 -289.020003 0.365179 BFGS: 111 13:17:37 -289.022015 0.224844 BFGS: 112 13:17:37 -289.027392 0.279232 BFGS: 113 13:17:37 -289.033134 0.298570 BFGS: 114 13:17:37 -289.038946 0.305580 BFGS: 115 13:17:37 -289.044668 0.309655 BFGS: 116 13:17:37 -289.050360 0.307992 BFGS: 117 13:17:37 -289.055973 0.302936 BFGS: 118 13:17:38 -289.061468 0.295422 BFGS: 119 13:17:38 -289.066811 0.286176 BFGS: 120 13:17:38 -289.071949 0.275698 BFGS: 121 13:17:38 -289.076968 0.262809 BFGS: 122 13:17:38 -289.081720 0.250992 BFGS: 123 13:17:38 -289.086228 0.238576 BFGS: 124 13:17:38 -289.090569 0.223918 BFGS: 125 13:17:38 -289.094595 0.211204 BFGS: 126 13:17:39 -289.070358 0.192243 BFGS: 127 13:17:39 -289.095511 0.213228 BFGS: 128 13:17:39 -289.092688 0.135958 BFGS: 129 13:17:39 -289.093491 0.260567 BFGS: 130 13:17:39 -289.097670 0.041245 BFGS: 131 13:17:39 -289.085859 0.213503 BFGS: 132 13:17:39 -289.098732 0.038153 BFGS: 133 13:17:39 -289.099522 0.387342 BFGS: 134 13:17:39 -289.091153 0.392385 BFGS: 135 13:17:39 -289.098107 0.377148 BFGS: 136 13:17:40 -289.097666 0.050297 BFGS: 137 13:17:40 -289.099315 0.051710 BFGS: 138 13:17:40 -289.102627 0.328430 BFGS: 139 13:17:40 -289.099281 0.336844 BFGS: 140 13:17:40 -289.104201 0.336274 BFGS: 141 13:17:40 -289.101353 0.055019 BFGS: 142 13:17:40 -289.102887 0.051781 BFGS: 143 13:17:40 -289.105183 0.044324 BFGS: 144 13:17:40 -289.106779 0.038952 BFGS: 145 13:17:40 -289.067355 0.366544 BFGS: 146 13:17:41 -289.106962 0.033252 BFGS: 147 13:17:41 -289.107116 0.034183 BFGS: 148 13:17:41 -289.069623 0.274392 BFGS: 149 13:17:41 -289.103949 0.328319 BFGS: 150 13:17:41 -289.100453 0.096542 BFGS: 151 13:17:41 -289.102358 0.060513 BFGS: 152 13:17:41 -289.105314 0.256996 BFGS: 153 13:17:41 -289.103851 0.035173 BFGS: 154 13:17:41 -289.104777 0.050239 BFGS: 155 13:17:41 -289.096791 0.395048 BFGS: 156 13:17:41 -289.106034 0.076067 BFGS: 157 13:17:42 -289.106971 0.093046 BFGS: 158 13:17:42 -289.044501 0.397974 BFGS: 159 13:17:42 -289.107891 0.097757 BFGS: 160 13:17:42 -289.108692 0.098241 BFGS: 161 13:17:42 -289.030861 0.341159 BFGS: 162 13:17:42 -289.105196 0.289815 BFGS: 163 13:17:42 -289.092417 0.204725 BFGS: 164 13:17:42 -289.102071 0.087674 BFGS: 165 13:17:42 -289.104261 0.074681 BFGS: 166 13:17:42 -289.087182 0.292191 BFGS: 167 13:17:42 -289.105862 0.069834 BFGS: 168 13:17:42 -289.107120 0.064846 BFGS: 169 13:17:43 -289.067279 0.352915 BFGS: 170 13:17:43 -289.107977 0.060533 BFGS: 171 13:17:43 -289.108709 0.055742 BFGS: 172 13:17:43 -289.057309 0.381022 BFGS: 173 13:17:43 -289.109441 0.049236 BFGS: 174 13:17:43 -289.108936 0.319814 BFGS: 175 13:17:43 -289.109680 0.043355 BFGS: 176 13:17:43 -289.109865 0.040758 BFGS: 177 13:17:43 -289.068725 0.377573 BFGS: 178 13:17:43 -289.110295 0.322755 BFGS: 179 13:17:43 -289.110129 0.194182 BFGS: 180 13:17:44 -289.110848 0.037580 BFGS: 181 13:17:44 -289.109155 0.175658 BFGS: 182 13:17:44 -289.110952 0.042986 BFGS: 183 13:17:44 -289.111038 0.045736 BFGS: 184 13:17:44 -289.071224 0.440794 BFGS: 185 13:17:45 -289.109892 0.311948 BFGS: 186 13:17:45 -289.105307 0.106682 BFGS: 187 13:17:45 -289.106360 0.081519 BFGS: 188 13:17:46 -289.105650 0.335236 BFGS: 189 13:17:46 -289.107299 0.052296 BFGS: 190 13:17:46 -289.107973 0.054316 BFGS: 191 13:17:47 -289.097059 0.376167 BFGS: 192 13:17:47 -289.108651 0.063065 BFGS: 193 13:17:48 -289.109194 0.068020 BFGS: 194 13:17:48 -289.090734 0.374650 BFGS: 195 13:17:48 -289.109795 0.064909 BFGS: 196 13:17:49 -289.110303 0.062672 BFGS: 197 13:17:49 -289.082745 0.436625 BFGS: 198 13:17:50 -289.110792 0.056843 BFGS: 199 13:17:50 -289.111223 0.052819 BFGS: 200 13:17:50 -289.074956 0.357318 BFGS: 201 13:17:50 -289.109066 0.317130 BFGS: 202 13:17:50 -289.106159 0.076221 BFGS: 203 13:17:50 -289.107041 0.064583 BFGS: 204 13:17:50 -289.105565 0.360553 BFGS: 205 13:17:51 -289.107886 0.052927 BFGS: 206 13:17:51 -289.108572 0.045537 BFGS: 207 13:17:51 -289.098215 0.365516 BFGS: 208 13:17:51 -289.109329 0.040414 BFGS: 209 13:17:51 -289.109958 0.037555 BFGS: 210 13:17:52 -289.091482 0.350016 BFGS: 211 13:17:52 -289.110655 0.036571 BFGS: 212 13:17:52 -289.111242 0.036221 BFGS: 213 13:17:53 -289.084139 0.438919 BFGS: 214 13:17:53 -289.111422 0.171833 BFGS: 215 13:17:53 -289.106020 0.055372 BFGS: 216 13:17:53 -289.107279 0.046852 BFGS: 217 13:17:54 -289.106348 0.315921 BFGS: 218 13:17:54 -289.108177 0.042374 BFGS: 219 13:17:54 -289.108894 0.043595 BFGS: 220 13:17:54 -289.098754 0.313909 BFGS: 221 13:17:54 -289.109688 0.044650 BFGS: 222 13:17:55 -289.110341 0.045293 BFGS: 223 13:17:55 -289.091697 0.316563 BFGS: 224 13:17:55 -289.111068 0.045448 BFGS: 225 13:17:55 -289.111675 0.045501 BFGS: 226 13:17:55 -289.085114 0.320817 BFGS: 227 13:17:55 -289.110763 0.317637 BFGS: 228 13:17:55 -289.107196 0.045542 BFGS: 229 13:17:55 -289.108088 0.045260 BFGS: 230 13:17:55 -289.107534 0.318389 BFGS: 231 13:17:56 -289.108923 0.045023 BFGS: 232 13:17:56 -289.109592 0.044844 BFGS: 233 13:17:56 -289.100898 0.319686 BFGS: 234 13:17:56 -289.110349 0.044577 BFGS: 235 13:17:56 -289.110968 0.044370 BFGS: 236 13:17:56 -289.094679 0.434709 BFGS: 237 13:17:56 -289.111582 0.044903 BFGS: 238 13:17:56 -289.112099 0.045205 BFGS: 239 13:17:57 -289.086092 0.329150 BFGS: 240 13:17:57 -289.109884 0.317388 BFGS: 241 13:17:57 -289.107699 0.044332 BFGS: 242 13:17:57 -289.108699 0.043277 BFGS: 243 13:17:57 -289.106285 0.316900 BFGS: 244 13:17:58 -289.109564 0.043868 BFGS: 245 13:17:58 -289.110246 0.044199 BFGS: 246 13:17:58 -289.099748 0.317247 BFGS: 247 13:17:58 -289.111016 0.044327 BFGS: 248 13:17:58 -289.111636 0.044356 BFGS: 249 13:17:58 -289.093715 0.319257 BFGS: 250 13:17:59 -289.112327 0.044067 BFGS: 251 13:17:59 -289.110948 0.172008 BFGS: 252 13:17:59 -289.112482 0.044098 BFGS: 253 13:17:59 -289.112535 0.217115 BFGS: 254 13:17:59 -289.112548 0.044394 BFGS: 255 13:17:59 -289.112457 0.317545 BFGS: 256 13:18:00 -289.112575 0.318122 BFGS: 257 13:18:00 -289.086427 0.227308 BFGS: 258 13:18:00 -289.110010 0.218211 BFGS: 259 13:18:00 -289.103385 0.294318 BFGS: 260 13:18:01 -289.108541 0.307735 BFGS: 261 13:18:01 -289.100815 0.221336 BFGS: 262 13:18:01 -289.111336 0.171204 BFGS: 263 13:18:01 -289.109695 0.310135 BFGS: 264 13:18:01 -289.112121 0.043645 BFGS: 265 13:18:02 -289.112221 0.042497 BFGS: 266 13:18:02 -289.103555 0.219980 BFGS: 267 13:18:02 -289.112117 0.170790 BFGS: 268 13:18:02 -289.110294 0.314271 BFGS: 269 13:18:03 -289.111823 0.197598 BFGS: 270 13:18:03 -289.111786 0.171019 BFGS: 271 13:18:03 -289.112255 0.043774 BFGS: 272 13:18:03 -289.112383 0.043315 BFGS: 273 13:18:04 -289.109058 0.177355 BFGS: 274 13:18:04 -289.111690 0.171201 BFGS: 275 13:18:04 -289.110746 0.314584 BFGS: 276 13:18:04 -289.112120 0.043817 BFGS: 277 13:18:04 -289.110870 0.172751 BFGS: 278 13:18:04 -289.112751 0.216924 BFGS: 279 13:18:04 -289.110576 0.048623 BFGS: 280 13:18:04 -289.111721 0.045269 BFGS: 281 13:18:04 -289.111705 0.171800 BFGS: 282 13:18:05 -289.112759 0.042678 BFGS: 283 13:18:05 -289.113007 0.216946 BFGS: 284 13:18:05 -289.113075 0.042355 BFGS: 285 13:18:05 -289.113237 0.042325 BFGS: 286 13:18:05 -289.108250 0.218743 BFGS: 287 13:18:05 -289.113344 0.170442 BFGS: 288 13:18:05 -289.113340 0.199342 BFGS: 289 13:18:05 -289.113637 0.199655 BFGS: 290 13:18:06 -289.108469 0.319206 BFGS: 291 13:18:06 -289.113889 0.170314 BFGS: 292 13:18:06 -289.113785 0.316928 BFGS: 293 13:18:06 -289.114018 0.042251 BFGS: 294 13:18:06 -289.114321 0.041901 BFGS: 295 13:18:07 -289.107896 0.218354 BFGS: 296 13:18:07 -289.114360 0.170300 BFGS: 297 13:18:07 -289.114488 0.042027 BFGS: 298 13:18:07 -289.114685 0.043800 BFGS: 299 13:18:07 -289.109225 0.325331 BFGS: 300 13:18:07 -289.114038 0.212133 BFGS: 301 13:18:07 -289.113456 0.316922 BFGS: 302 13:18:07 -289.113912 0.041959 BFGS: 303 13:18:08 -289.114210 0.216724 BFGS: 304 13:18:08 -289.114402 0.041778 BFGS: 305 13:18:08 -289.114689 0.043689 BFGS: 306 13:18:08 -289.113789 0.233577 BFGS: 307 13:18:08 -289.115093 0.047532 BFGS: 308 13:18:08 -289.115299 0.050650 BFGS: 309 13:18:09 -289.113102 0.215867 BFGS: 310 13:18:09 -289.115561 0.053772 BFGS: 311 13:18:09 -289.115318 0.216383 BFGS: 312 13:18:09 -289.115571 0.217246 BFGS: 313 13:18:09 -289.115397 0.316081 BFGS: 314 13:18:09 -289.115827 0.315952 BFGS: 315 13:18:09 -289.116049 0.057327 BFGS: 316 13:18:09 -289.116121 0.048432 BFGS: 317 13:18:09 -289.116194 0.039575 BFGS: 318 13:18:09 -289.116246 0.318052 BFGS: 319 13:18:09 -289.116335 0.036301 BFGS: 320 13:18:09 -289.116431 0.040452 BFGS: 321 13:18:09 -289.116487 0.042486 BFGS: 322 13:18:10 -289.116557 0.039070 BFGS: 323 13:18:10 -289.116691 0.036707 BFGS: 324 13:18:10 -289.116782 0.046257 BFGS: 325 13:18:10 -289.114151 0.220322 BFGS: 326 13:18:11 -289.116818 0.046006 BFGS: 327 13:18:11 -289.116841 0.044655 BFGS: 328 13:18:11 -289.113215 0.311352 BFGS: 329 13:18:11 -289.116909 0.041037 BFGS: 330 13:18:12 -289.116950 0.041594 BFGS: 331 13:18:12 -289.113741 0.314845 BFGS: 332 13:18:12 -289.116719 0.197635 BFGS: 333 13:18:12 -289.114899 0.074902 BFGS: 334 13:18:13 -289.115394 0.077447 BFGS: 335 13:18:13 -289.116483 0.048965 BFGS: 336 13:18:13 -289.116623 0.057728 BFGS: 337 13:18:13 -289.115715 0.310579 BFGS: 338 13:18:13 -289.115399 0.315495 BFGS: 339 13:18:14 -289.116846 0.044869 BFGS: 340 13:18:14 -289.116896 0.311006 BFGS: 341 13:18:14 -289.116976 0.175323 BFGS: 342 13:18:14 -289.117058 0.042866 BFGS: 343 13:18:14 -289.105251 0.238129 BFGS: 344 13:18:15 -289.116073 0.197707 BFGS: 345 13:18:15 -289.115644 0.297577 BFGS: 346 13:18:15 -289.115919 0.303395 BFGS: 347 13:18:15 -289.112139 0.200643 BFGS: 348 13:18:15 -289.116268 0.043129 BFGS: 349 13:18:15 -289.116459 0.038631 BFGS: 350 13:18:15 -289.110837 0.236483 BFGS: 351 13:18:15 -289.116656 0.036181 BFGS: 352 13:18:15 -289.116827 0.036049 BFGS: 353 13:18:15 -289.113604 0.199562 BFGS: 354 13:18:15 -289.116965 0.034032 BFGS: 355 13:18:15 -289.117084 0.033151 BFGS: 356 13:18:15 -289.113595 0.200496 BFGS: 357 13:18:15 -289.117217 0.033755 BFGS: 358 13:18:15 -289.116927 0.197782 BFGS: 359 13:18:15 -289.117252 0.035037 BFGS: 360 13:18:15 -289.117279 0.035996 BFGS: 361 13:18:16 -289.116391 0.199180 BFGS: 362 13:18:16 -289.117068 0.197921 BFGS: 363 13:18:16 -289.116942 0.032880 BFGS: 364 13:18:16 -289.117158 0.034689 BFGS: 365 13:18:16 -289.117105 0.309380 BFGS: 366 13:18:16 -289.117375 0.041337 BFGS: 367 13:18:16 -289.117504 0.044967 BFGS: 368 13:18:16 -289.107825 0.340664 BFGS: 369 13:18:16 -289.117403 0.199028 BFGS: 370 13:18:16 -289.117478 0.041203 BFGS: 371 13:18:16 -289.117579 0.305023 BFGS: 372 13:18:16 -289.116097 0.232397 BFGS: 373 13:18:16 -289.117726 0.199223 BFGS: 374 13:18:16 -289.117417 0.036715 BFGS: 375 13:18:16 -289.117604 0.308223 BFGS: 376 13:18:16 -289.111886 0.347863 BFGS: 377 13:18:16 -289.117766 0.201004 BFGS: 378 13:18:16 -289.117674 0.042405 BFGS: 379 13:18:16 -289.117844 0.050556 BFGS: 380 13:18:16 -289.112430 0.388981 BFGS: 381 13:18:16 -289.117371 0.233160 BFGS: 382 13:18:16 -289.115907 0.059234 BFGS: 383 13:18:16 -289.117196 0.035391 BFGS: 384 13:18:16 -289.117272 0.350548 BFGS: 385 13:18:16 -289.117658 0.312302 BFGS: 386 13:18:16 -289.117904 0.049609 BFGS: 387 13:18:17 -289.114662 0.348450 BFGS: 388 13:18:17 -289.117902 0.200294 BFGS: 389 13:18:17 -289.117895 0.311152 BFGS: 390 13:18:17 -289.118065 0.047027 BFGS: 391 13:18:17 -289.116492 0.349927 BFGS: 392 13:18:17 -289.117990 0.218429 BFGS: 393 13:18:17 -289.117917 0.035393 BFGS: 394 13:18:17 -289.118139 0.041123 BFGS: 395 13:18:17 -289.115764 0.348942 BFGS: 396 13:18:17 -289.118141 0.218471 BFGS: 397 13:18:17 -289.117995 0.032761 BFGS: 398 13:18:17 -289.118233 0.036925 BFGS: 399 13:18:17 -289.116212 0.349095 BFGS: 400 13:18:18 -289.118341 0.199626 BFGS: 401 13:18:18 -289.118119 0.034461 BFGS: 402 13:18:18 -289.118352 0.033914 BFGS: 403 13:18:18 -289.115153 0.357430 BFGS: 404 13:18:18 -289.118517 0.218366 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-289.114013 0.036163 BFGS: 8792 13:23:47 -289.110953 0.327723 BFGS: 8793 13:23:47 -289.114616 0.036140 BFGS: 8794 13:23:47 -289.115156 0.036126 BFGS: 8795 13:23:47 -289.100432 0.519701 BFGS: 8796 13:23:47 -289.115690 0.036094 BFGS: 8797 13:23:47 -289.116173 0.036070 BFGS: 8798 13:23:47 -289.090137 0.521845 BFGS: 8799 13:23:47 -289.116691 0.036038 BFGS: 8800 13:23:47 -289.117161 0.036013 BFGS: 8801 13:23:47 -289.079832 0.523959 BFGS: 8802 13:23:47 -289.117664 0.035990 BFGS: 8803 13:23:47 -289.118122 0.035972 BFGS: 8804 13:23:47 -289.069520 0.476671 BFGS: 8805 13:23:47 -289.118611 0.035967 BFGS: 8806 13:23:47 -289.118211 0.315908 BFGS: 8807 13:23:47 -289.118657 0.035967 BFGS: 8808 13:23:47 -289.118698 0.035966 BFGS: 8809 13:23:47 -289.063243 0.527285 BFGS: 8810 13:23:47 -289.117173 0.317551 BFGS: 8811 13:23:47 -289.113293 0.036220 BFGS: 8812 13:23:47 -289.113913 0.036168 BFGS: 8813 13:23:47 -289.111854 0.326312 BFGS: 8814 13:23:47 -289.114518 0.036137 BFGS: 8815 13:23:47 -289.115059 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-289.113297 0.036132 BFGS: 9668 13:24:06 -289.113914 0.036076 BFGS: 9669 13:24:06 -289.112178 0.325934 BFGS: 9670 13:24:06 -289.114516 0.036041 BFGS: 9671 13:24:06 -289.115055 0.036017 BFGS: 9672 13:24:06 -289.101852 0.472881 BFGS: 9673 13:24:06 -289.115592 0.035976 BFGS: 9674 13:24:06 -289.116078 0.035944 BFGS: 9675 13:24:06 -289.091506 0.474250 BFGS: 9676 13:24:06 -289.116593 0.035911 BFGS: 9677 13:24:06 -289.117062 0.035884 BFGS: 9678 13:24:06 -289.081266 0.523647 BFGS: 9679 13:24:06 -289.117562 0.035861 BFGS: 9680 13:24:06 -289.118018 0.035841 BFGS: 9681 13:24:06 -289.071030 0.525714 BFGS: 9682 13:24:06 -289.118504 0.035830 BFGS: 9683 13:24:06 -289.118948 0.315689 BFGS: 9684 13:24:06 -289.064644 0.476975 BFGS: 9685 13:24:06 -289.115522 0.320446 BFGS: 9686 13:24:06 -289.113520 0.036019 BFGS: 9687 13:24:06 -289.114131 0.035980 BFGS: 9688 13:24:06 -289.110250 0.329056 BFGS: 9689 13:24:06 -289.114729 0.035965 BFGS: 9690 13:24:06 -289.115264 0.035958 BFGS: 9691 13:24:06 -289.099726 0.473230 BFGS: 9692 13:24:06 -289.115792 0.035940 BFGS: 9693 13:24:06 -289.116271 0.035929 BFGS: 9694 13:24:06 -289.089488 0.521971 BFGS: 9695 13:24:06 -289.116783 0.035912 BFGS: 9696 13:24:06 -289.117250 0.035901 BFGS: 9697 13:24:06 -289.079249 0.524064 BFGS: 9698 13:24:06 -289.117747 0.035892 BFGS: 9699 13:24:06 -289.118201 0.035886 BFGS: 9700 13:24:06 -289.069005 0.476681 BFGS: 9701 13:24:06 -289.118685 0.035894 BFGS: 9702 13:24:06 -289.117586 0.316950 BFGS: 9703 13:24:06 -289.118731 0.035894 BFGS: 9704 13:24:06 -289.118772 0.035894 BFGS: 9705 13:24:06 -289.062778 0.527366 BFGS: 9706 13:24:06 -289.116557 0.318665 BFGS: 9707 13:24:06 -289.113403 0.036118 BFGS: 9708 13:24:06 -289.114015 0.036071 BFGS: 9709 13:24:06 -289.111289 0.327320 BFGS: 9710 13:24:07 -289.114615 0.036044 BFGS: 9711 13:24:07 -289.115152 0.036028 BFGS: 9712 13:24:07 -289.100875 0.519608 BFGS: 9713 13:24:07 -289.115682 0.035993 BFGS: 9714 13:24:07 -289.116162 0.035966 BFGS: 9715 13:24:07 -289.090653 0.521733 BFGS: 9716 13:24:07 -289.116675 0.035933 BFGS: 9717 13:24:07 -289.117142 0.035906 BFGS: 9718 13:24:07 -289.080421 0.475634 BFGS: 9719 13:24:07 -289.117641 0.035887 BFGS: 9720 13:24:07 -289.118096 0.035872 BFGS: 9721 13:24:07 -289.070177 0.525898 BFGS: 9722 13:24:07 -289.118581 0.035864 BFGS: 9723 13:24:07 -289.118469 0.315898 BFGS: 9724 13:24:07 -289.118627 0.035864 BFGS: 9725 13:24:07 -289.118669 0.035864 BFGS: 9726 13:24:07 -289.063948 0.527132 BFGS: 9727 13:24:07 -289.117438 0.317230 BFGS: 9728 13:24:07 -289.113302 0.036131 BFGS: 9729 13:24:07 -289.113919 0.036076 BFGS: 9730 13:24:07 -289.112158 0.325943 BFGS: 9731 13:24:07 -289.114520 0.036042 BFGS: 9732 13:24:07 -289.115059 0.036019 BFGS: 9733 13:24:07 -289.101836 0.472919 BFGS: 9734 13:24:07 -289.115589 0.035981 BFGS: 9735 13:24:07 -289.116070 0.035953 BFGS: 9736 13:24:07 -289.091611 0.521534 BFGS: 9737 13:24:07 -289.116585 0.035916 BFGS: 9738 13:24:07 -289.117053 0.035887 BFGS: 9739 13:24:07 -289.081384 0.523631 BFGS: 9740 13:24:07 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0.035866 BFGS: 9765 13:24:08 -289.118812 0.035867 BFGS: 9766 13:24:08 -289.062361 0.527456 BFGS: 9767 13:24:08 -289.116217 0.319237 BFGS: 9768 13:24:08 -289.113445 0.035969 BFGS: 9769 13:24:08 -289.114056 0.035939 BFGS: 9770 13:24:08 -289.110952 0.327838 BFGS: 9771 13:24:08 -289.114655 0.035932 BFGS: 9772 13:24:08 -289.115192 0.035933 BFGS: 9773 13:24:08 -289.100509 0.519686 BFGS: 9774 13:24:08 -289.115720 0.035917 BFGS: 9775 13:24:08 -289.116199 0.035907 BFGS: 9776 13:24:08 -289.090291 0.521810 BFGS: 9777 13:24:08 -289.116712 0.035892 BFGS: 9778 13:24:08 -289.117179 0.035882 BFGS: 9779 13:24:08 -289.080064 0.523905 BFGS: 9780 13:24:08 -289.117677 0.035875 BFGS: 9781 13:24:08 -289.118131 0.035871 BFGS: 9782 13:24:08 -289.069830 0.476812 BFGS: 9783 13:24:08 -289.118615 0.035881 BFGS: 9784 13:24:08 -289.118182 0.316005 BFGS: 9785 13:24:08 -289.118661 0.035883 BFGS: 9786 13:24:08 -289.118702 0.035885 BFGS: 9787 13:24:08 -289.063599 0.527205 BFGS: 9788 13:24:08 -289.117152 0.317660 BFGS: 9789 13:24:08 -289.113338 0.035923 BFGS: 9790 13:24:08 -289.113954 0.035900 BFGS: 9791 13:24:08 -289.111873 0.326294 BFGS: 9792 13:24:08 -289.114555 0.035899 BFGS: 9793 13:24:08 -289.115092 0.035905 BFGS: 9794 13:24:08 -289.101529 0.473026 BFGS: 9795 13:24:08 -289.115622 0.035899 BFGS: 9796 13:24:08 -289.116102 0.035898 BFGS: 9797 13:24:08 -289.091307 0.521598 BFGS: 9798 13:24:08 -289.116616 0.035891 BFGS: 9799 13:24:08 -289.117084 0.035889 BFGS: 9800 13:24:08 -289.081085 0.523693 BFGS: 9801 13:24:08 -289.117583 0.035889 BFGS: 9802 13:24:09 -289.118038 0.035891 BFGS: 9803 13:24:09 -289.070857 0.525762 BFGS: 9804 13:24:09 -289.118524 0.035901 BFGS: 9805 13:24:09 -289.118959 0.315592 BFGS: 9806 13:24:09 -289.118570 0.035903 BFGS: 9807 13:24:09 -289.118611 0.035904 BFGS: 9808 13:24:09 -289.064624 0.526994 BFGS: 9809 13:24:09 -289.117928 0.316353 BFGS: 9810 13:24:09 -289.113249 0.036010 BFGS: 9811 13:24:09 -289.113866 0.035976 BFGS: 9812 13:24:09 -289.112654 0.325019 BFGS: 9813 13:24:09 -289.114469 0.035964 BFGS: 9814 13:24:09 -289.115008 0.035960 BFGS: 9815 13:24:09 -289.102383 0.472842 BFGS: 9816 13:24:09 -289.115545 0.035943 BFGS: 9817 13:24:09 -289.116031 0.035932 BFGS: 9818 13:24:09 -289.092045 0.521441 BFGS: 9819 13:24:09 -289.116546 0.035914 BFGS: 9820 13:24:09 -289.117014 0.035902 BFGS: 9821 13:24:09 -289.081826 0.523537 BFGS: 9822 13:24:09 -289.117515 0.035892 BFGS: 9823 13:24:09 -289.117971 0.035885 BFGS: 9824 13:24:09 -289.071602 0.525606 BFGS: 9825 13:24:09 -289.118457 0.035886 BFGS: 9826 13:24:09 -289.118901 0.035887 BFGS: 9827 13:24:09 -289.061376 0.477368 BFGS: 9828 13:24:09 -289.115450 0.320488 BFGS: 9829 13:24:09 -289.113535 0.036016 BFGS: 9830 13:24:09 -289.114145 0.035984 BFGS: 9831 13:24:09 -289.110184 0.329078 BFGS: 9832 13:24:09 -289.114742 0.035976 BFGS: 9833 13:24:09 -289.115277 0.035975 BFGS: 9834 13:24:09 -289.099663 0.519860 BFGS: 9835 13:24:09 -289.115804 0.035958 BFGS: 9836 13:24:09 -289.116282 0.035947 BFGS: 9837 13:24:09 -289.089444 0.474642 BFGS: 9838 13:24:09 -289.116793 0.035936 BFGS: 9839 13:24:09 -289.117259 0.035930 BFGS: 9840 13:24:09 -289.079208 0.524074 BFGS: 9841 13:24:09 -289.117756 0.035926 BFGS: 9842 13:24:09 -289.118209 0.035925 BFGS: 9843 13:24:09 -289.068975 0.526139 BFGS: 9844 13:24:09 -289.118692 0.035931 BFGS: 9845 13:24:09 -289.117528 0.316999 BFGS: 9846 13:24:09 -289.118738 0.035932 BFGS: 9847 13:24:09 -289.118779 0.035932 BFGS: 9848 13:24:09 -289.062759 0.527370 BFGS: 9849 13:24:10 -289.116501 0.318706 BFGS: 9850 13:24:10 -289.113416 0.036115 BFGS: 9851 13:24:10 -289.114027 0.036073 BFGS: 9852 13:24:10 -289.111239 0.327338 BFGS: 9853 13:24:10 -289.114627 0.036052 BFGS: 9854 13:24:10 -289.115163 0.036041 BFGS: 9855 13:24:10 -289.100830 0.473092 BFGS: 9856 13:24:10 -289.115692 0.036015 BFGS: 9857 13:24:10 -289.116171 0.035997 BFGS: 9858 13:24:10 -289.090609 0.521740 BFGS: 9859 13:24:10 -289.116684 0.035972 BFGS: 9860 13:24:10 -289.117150 0.035952 BFGS: 9861 13:24:10 -289.080388 0.523834 BFGS: 9862 13:24:10 -289.117649 0.035935 BFGS: 9863 13:24:10 -289.118103 0.035921 BFGS: 9864 13:24:10 -289.070162 0.525900 BFGS: 9865 13:24:10 -289.118587 0.035914 BFGS: 9866 13:24:10 -289.118421 0.315865 BFGS: 9867 13:24:10 -289.118633 0.035914 BFGS: 9868 13:24:10 -289.118674 0.035913 BFGS: 9869 13:24:10 -289.063937 0.527130 BFGS: 9870 13:24:10 -289.117391 0.317251 BFGS: 9871 13:24:10 -289.113314 0.036183 BFGS: 9872 13:24:10 -289.113929 0.036128 BFGS: 9873 13:24:10 -289.112116 0.325954 BFGS: 9874 13:24:10 -289.114531 0.036093 BFGS: 9875 13:24:10 -289.115068 0.036069 BFGS: 9876 13:24:10 -289.101800 0.472911 BFGS: 9877 13:24:10 -289.115598 0.036031 BFGS: 9878 13:24:10 -289.116078 0.036001 BFGS: 9879 13:24:10 -289.091584 0.521537 BFGS: 9880 13:24:10 -289.116592 0.035964 BFGS: 9881 13:24:10 -289.117060 0.035933 BFGS: 9882 13:24:10 -289.081369 0.523631 BFGS: 9883 13:24:10 -289.117559 0.035905 BFGS: 9884 13:24:10 -289.118014 0.035881 BFGS: 9885 13:24:10 -289.071148 0.525697 BFGS: 9886 13:24:10 -289.118500 0.035865 BFGS: 9887 13:24:10 -289.118943 0.035852 BFGS: 9888 13:24:10 -289.060926 0.477370 BFGS: 9889 13:24:10 -289.115087 0.321137 BFGS: 9890 13:24:10 -289.113579 0.036155 BFGS: 9891 13:24:10 -289.114188 0.036101 BFGS: 9892 13:24:10 -289.109823 0.329759 BFGS: 9893 13:24:10 -289.114784 0.036071 BFGS: 9894 13:24:10 -289.115318 0.036050 BFGS: 9895 13:24:11 -289.099269 0.519943 BFGS: 9896 13:24:11 -289.115844 0.036013 BFGS: 9897 13:24:11 -289.116322 0.035985 BFGS: 9898 13:24:11 -289.089055 0.474664 BFGS: 9899 13:24:11 -289.116832 0.035956 BFGS: 9900 13:24:11 -289.117297 0.035933 BFGS: 9901 13:24:11 -289.078822 0.524153 BFGS: 9902 13:24:11 -289.117793 0.035913 BFGS: 9903 13:24:11 -289.118246 0.035897 BFGS: 9904 13:24:11 -289.068593 0.526215 BFGS: 9905 13:24:11 -289.118728 0.035890 BFGS: 9906 13:24:11 -289.117220 0.317566 BFGS: 9907 13:24:11 -289.118774 0.035890 BFGS: 9908 13:24:11 -289.118815 0.035891 BFGS: 9909 13:24:11 -289.062385 0.527444 BFGS: 9910 13:24:11 -289.116192 0.319255 BFGS: 9911 13:24:11 -289.113454 0.036073 BFGS: 9912 13:24:11 -289.114065 0.036033 BFGS: 9913 13:24:11 -289.110933 0.327863 BFGS: 9914 13:24:11 -289.114663 0.036016 BFGS: 9915 13:24:11 -289.115199 0.036008 BFGS: 9916 13:24:11 -289.100498 0.473147 BFGS: 9917 13:24:11 -289.115727 0.035987 BFGS: 9918 13:24:11 -289.116205 0.035972 BFGS: 9919 13:24:11 -289.090282 0.521808 BFGS: 9920 13:24:11 -289.116718 0.035952 BFGS: 9921 13:24:11 -289.117183 0.035937 BFGS: 9922 13:24:11 -289.080065 0.523899 BFGS: 9923 13:24:11 -289.117681 0.035924 BFGS: 9924 13:24:11 -289.118135 0.035915 BFGS: 9925 13:24:11 -289.069844 0.525962 BFGS: 9926 13:24:11 -289.118618 0.035913 BFGS: 9927 13:24:11 -289.118158 0.315993 BFGS: 9928 13:24:11 -289.118664 0.035913 BFGS: 9929 13:24:11 -289.118705 0.035914 BFGS: 9930 13:24:11 -289.063626 0.527191 BFGS: 9931 13:24:11 -289.117130 0.317678 BFGS: 9932 13:24:11 -289.113347 0.036111 BFGS: 9933 13:24:11 -289.113962 0.036067 BFGS: 9934 13:24:11 -289.111857 0.326346 BFGS: 9935 13:24:11 -289.114562 0.036044 BFGS: 9936 13:24:11 -289.115100 0.036030 BFGS: 9937 13:24:11 -289.101521 0.519470 BFGS: 9938 13:24:11 -289.115628 0.035999 BFGS: 9939 13:24:11 -289.116108 0.035975 BFGS: 9940 13:24:11 -289.091321 0.521591 BFGS: 9941 13:24:12 -289.116621 0.035944 BFGS: 9942 13:24:12 -289.117088 0.035920 BFGS: 9943 13:24:12 -289.081110 0.475568 BFGS: 9944 13:24:12 -289.117586 0.035904 BFGS: 9945 13:24:12 -289.118041 0.035892 BFGS: 9946 13:24:12 -289.070888 0.525748 BFGS: 9947 13:24:12 -289.118526 0.035887 BFGS: 9948 13:24:12 -289.118944 0.315626 BFGS: 9949 13:24:12 -289.118572 0.035888 BFGS: 9950 13:24:12 -289.118613 0.035889 BFGS: 9951 13:24:12 -289.064663 0.526975 BFGS: 9952 13:24:12 -289.117914 0.316394 BFGS: 9953 13:24:12 -289.113257 0.036067 BFGS: 9954 13:24:12 -289.113874 0.036026 BFGS: 9955 13:24:12 -289.112646 0.325053 BFGS: 9956 13:24:12 -289.114476 0.036008 BFGS: 9957 13:24:12 -289.115014 0.035997 BFGS: 9958 13:24:12 -289.102384 0.472802 BFGS: 9959 13:24:12 -289.115550 0.035974 BFGS: 9960 13:24:12 -289.116036 0.035959 BFGS: 9961 13:24:12 -289.092059 0.521434 BFGS: 9962 13:24:12 -289.116550 0.035936 BFGS: 9963 13:24:12 -289.117018 0.035920 BFGS: 9964 13:24:12 -289.081852 0.523525 BFGS: 9965 13:24:12 -289.117517 0.035905 BFGS: 9966 13:24:12 -289.117973 0.035895 BFGS: 9967 13:24:12 -289.071639 0.525588 BFGS: 9968 13:24:12 -289.118458 0.035891 BFGS: 9969 13:24:12 -289.118902 0.035889 BFGS: 9970 13:24:12 -289.061425 0.477204 BFGS: 9971 13:24:12 -289.115445 0.320498 BFGS: 9972 13:24:12 -289.113542 0.036061 BFGS: 9973 13:24:12 -289.114151 0.036026 BFGS: 9974 13:24:12 -289.110186 0.329076 BFGS: 9975 13:24:12 -289.114748 0.036014 BFGS: 9976 13:24:12 -289.115282 0.036010 BFGS: 9977 13:24:12 -289.099672 0.473222 BFGS: 9978 13:24:12 -289.115808 0.035995 BFGS: 9979 13:24:12 -289.116286 0.035986 BFGS: 9980 13:24:12 -289.089456 0.521972 BFGS: 9981 13:24:12 -289.116797 0.035971 BFGS: 9982 13:24:12 -289.117262 0.035961 BFGS: 9983 13:24:12 -289.079240 0.524059 BFGS: 9984 13:24:12 -289.117758 0.035954 BFGS: 9985 13:24:12 -289.118211 0.035949 BFGS: 9986 13:24:12 -289.069020 0.526118 BFGS: 9987 13:24:13 -289.118693 0.035951 BFGS: 9988 13:24:13 -289.117523 0.316993 BFGS: 9989 13:24:13 -289.118739 0.035951 BFGS: 9990 13:24:13 -289.118780 0.035950 BFGS: 9991 13:24:13 -289.062812 0.527347 BFGS: 9992 13:24:13 -289.116497 0.318707 BFGS: 9993 13:24:13 -289.113423 0.036256 BFGS: 9994 13:24:13 -289.114034 0.036199 BFGS: 9995 13:24:13 -289.111241 0.327359 BFGS: 9996 13:24:13 -289.114633 0.036162 BFGS: 9997 13:24:13 -289.115169 0.036136 BFGS: 9998 13:24:13 -289.100841 0.519611 BFGS: 9999 13:24:13 -289.115696 0.036091 BFGS: 10000 13:24:13 -289.116175 0.036056 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0390336357973496 eV/Angstrom Maximum stress component: 0.0014464442653384837 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.05288145e-18 4.10576290e-18 3.64668542e-02] [6.65229692e-17 1.56235878e-16 5.36466854e-01] [6.66666667e-01 3.33333333e-01 3.69800188e-01] [6.66666667e-01 3.33333333e-01 8.69800188e-01] [3.33333333e-01 6.66666667e-01 7.03133521e-01] [3.33333333e-01 6.66666667e-01 2.03133521e-01] [7.41812014e-01 2.41959976e-02 2.83727781e-01] [9.75804002e-01 7.17616017e-01 2.83727781e-01] [2.82383983e-01 2.58187986e-01 2.83727781e-01] [9.75804002e-01 2.58187986e-01 7.83727781e-01] [2.82383983e-01 2.41959976e-02 7.83727781e-01] [7.41812014e-01 7.17616017e-01 7.83727781e-01] [4.08478681e-01 3.57529331e-01 6.17061115e-01] [6.42470669e-01 5.09493501e-02 6.17061115e-01] [9.49050650e-01 5.91521319e-01 6.17061115e-01] [6.42470669e-01 5.91521319e-01 1.17061115e-01] [9.49050650e-01 3.57529331e-01 1.17061115e-01] [4.08478681e-01 5.09493501e-02 1.17061115e-01] [7.51453477e-02 6.90862664e-01 9.50394448e-01] [3.09137336e-01 3.84282683e-01 9.50394448e-01] [6.15717317e-01 9.24854652e-01 9.50394448e-01] [3.09137336e-01 9.24854652e-01 4.50394448e-01] [6.15717317e-01 6.90862664e-01 4.50394448e-01] [7.51453477e-02 3.84282683e-01 4.50394448e-01] [4.85679373e-17 9.71358746e-17 9.51769011e-01] [6.23279867e-17 1.47845913e-16 4.51769011e-01] [6.66666667e-01 3.33333333e-01 2.85102344e-01] [6.66666667e-01 3.33333333e-01 7.85102344e-01] [3.33333333e-01 6.66666667e-01 6.18435678e-01] [3.33333333e-01 6.66666667e-01 1.18435678e-01] [3.83921670e-01 3.09895118e-01 5.38126928e-01] [6.90104882e-01 7.40265525e-02 5.38126928e-01] [9.25973447e-01 6.16078330e-01 5.38126928e-01] [6.90104882e-01 6.16078330e-01 3.81269278e-02] [9.25973447e-01 3.09895118e-01 3.81269278e-02] [3.83921670e-01 7.40265525e-02 3.81269278e-02] [5.05883367e-02 6.43228451e-01 8.71460261e-01] [3.56771549e-01 4.07359886e-01 8.71460261e-01] [5.92640114e-01 9.49411663e-01 8.71460261e-01] [3.56771549e-01 9.49411663e-01 3.71460261e-01] [5.92640114e-01 6.43228451e-01 3.71460261e-01] [5.05883367e-02 4.07359886e-01 3.71460261e-01] [7.17255003e-01 9.76561784e-01 2.04793594e-01] [2.34382158e-02 7.40693219e-01 2.04793594e-01] [2.59306781e-01 2.82744997e-01 2.04793594e-01] [2.34382158e-02 2.82744997e-01 7.04793594e-01] [2.59306781e-01 9.76561784e-01 7.04793594e-01] [7.17255003e-01 7.40693219e-01 7.04793594e-01]] cellpar = Cell([[9.497351351369566, -1.1047982982564833e-16, 5.4824258581398213e-17], [-4.748675675684783, 8.224947538952495, 7.566472582840009e-17], [7.544872890737508e-17, -6.705106259056305e-16, 12.758117209258943]]) forces = [[ 2.30836428e-19 -2.05143652e-18 3.90336358e-02] [ 2.30836428e-19 -2.05143652e-18 3.90336358e-02] [ 2.30836428e-19 -2.05143652e-18 3.90336358e-02] [ 2.30836428e-19 -2.05143652e-18 3.90336358e-02] [ 2.30836428e-19 -2.05143652e-18 3.90336358e-02] [ 2.30836428e-19 -2.05143652e-18 3.90336358e-02] [ 1.17567770e-02 -8.66643829e-03 2.51692733e-02] [ 1.62696723e-03 1.45148867e-02 2.51692733e-02] [-1.33837442e-02 -5.84844840e-03 2.51692733e-02] [ 1.33837442e-02 -5.84844840e-03 2.51692733e-02] [-1.17567770e-02 -8.66643829e-03 2.51692733e-02] [-1.62696723e-03 1.45148867e-02 2.51692733e-02] [ 1.17567770e-02 -8.66643829e-03 2.51692733e-02] [ 1.62696723e-03 1.45148867e-02 2.51692733e-02] [-1.33837442e-02 -5.84844840e-03 2.51692733e-02] [ 1.33837442e-02 -5.84844840e-03 2.51692733e-02] [-1.17567770e-02 -8.66643829e-03 2.51692733e-02] [-1.62696723e-03 1.45148867e-02 2.51692733e-02] [ 1.17567770e-02 -8.66643829e-03 2.51692733e-02] [ 1.62696723e-03 1.45148867e-02 2.51692733e-02] [-1.33837442e-02 -5.84844840e-03 2.51692733e-02] [ 1.33837442e-02 -5.84844840e-03 2.51692733e-02] [-1.17567770e-02 -8.66643829e-03 2.51692733e-02] [-1.62696723e-03 1.45148867e-02 2.51692733e-02] [-2.26076797e-19 2.00913782e-18 -3.82287988e-02] [-2.26076797e-19 2.00913782e-18 -3.82287988e-02] [-2.26076797e-19 2.00913782e-18 -3.82287988e-02] [-2.26076797e-19 2.00913782e-18 -3.82287988e-02] [-2.26076797e-19 2.00913782e-18 -3.82287988e-02] [-2.26076797e-19 2.00913782e-18 -3.82287988e-02] [ 1.07937637e-02 7.15415330e-03 -2.54375522e-02] [-1.15925603e-02 5.77059690e-03 -2.54375522e-02] [ 7.98796660e-04 -1.29247502e-02 -2.54375522e-02] [-7.98796660e-04 -1.29247502e-02 -2.54375522e-02] [-1.07937637e-02 7.15415330e-03 -2.54375522e-02] [ 1.15925603e-02 5.77059690e-03 -2.54375522e-02] [ 1.07937637e-02 7.15415330e-03 -2.54375522e-02] [-1.15925603e-02 5.77059690e-03 -2.54375522e-02] [ 7.98796660e-04 -1.29247502e-02 -2.54375522e-02] [-7.98796660e-04 -1.29247502e-02 -2.54375522e-02] [-1.07937637e-02 7.15415330e-03 -2.54375522e-02] [ 1.15925603e-02 5.77059690e-03 -2.54375522e-02] [ 1.07937637e-02 7.15415330e-03 -2.54375522e-02] [-1.15925603e-02 5.77059690e-03 -2.54375522e-02] [ 7.98796660e-04 -1.29247502e-02 -2.54375522e-02] [-7.98796660e-04 -1.29247502e-02 -2.54375522e-02] [-1.07937637e-02 7.15415330e-03 -2.54375522e-02] [ 1.15925603e-02 5.77059690e-03 -2.54375522e-02]] stress = [ 1.43315116e-03 1.43315116e-03 1.44644427e-03 -2.27964395e-19 -1.15606475e-19 -7.78228589e-19] energy per atom = -5.928241398301527 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0