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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 14:51:42 -271.127829 25.284030 BFGS: 1 14:51:42 -284.882920 7.064910 BFGS: 2 14:51:43 -287.693904 3.552103 BFGS: 3 14:51:43 -288.261392 2.025992 BFGS: 4 14:51:43 -287.852192 7.301333 BFGS: 5 14:51:43 -288.214434 2.285164 BFGS: 6 14:51:43 -288.349329 1.120000 BFGS: 7 14:51:43 -288.395648 0.097843 BFGS: 8 14:51:43 -288.396642 0.084723 BFGS: 9 14:51:43 -288.402073 0.317834 BFGS: 10 14:51:43 -288.411879 0.632524 BFGS: 11 14:51:43 -288.427993 0.920136 BFGS: 12 14:51:43 -288.450758 0.896842 BFGS: 13 14:51:43 -288.489073 0.601361 BFGS: 14 14:51:43 -288.524219 0.390701 BFGS: 15 14:51:43 -288.545961 0.452518 BFGS: 16 14:51:43 -288.571738 0.226834 BFGS: 17 14:51:43 -288.586169 0.405690 BFGS: 18 14:51:43 -288.602931 0.386786 BFGS: 19 14:51:43 -288.619859 0.279540 BFGS: 20 14:51:43 -288.632633 0.278264 BFGS: 21 14:51:43 -288.646014 0.130157 BFGS: 22 14:51:43 -288.653526 0.277509 BFGS: 23 14:51:43 -288.662494 0.252336 BFGS: 24 14:51:43 -288.671289 0.171025 BFGS: 25 14:51:43 -288.677907 0.170410 BFGS: 26 14:51:43 -288.685006 0.090901 BFGS: 27 14:51:43 -288.689253 0.162499 BFGS: 28 14:51:43 -288.694479 0.144648 BFGS: 29 14:51:43 -288.699873 0.104176 BFGS: 30 14:51:43 -288.669012 0.441411 BFGS: 31 14:51:43 -288.697907 0.378077 BFGS: 32 14:51:43 -288.698258 0.329154 BFGS: 33 14:51:43 -288.701751 0.156796 BFGS: 34 14:51:43 -288.706343 0.087708 BFGS: 35 14:51:43 -288.712247 0.438245 BFGS: 36 14:51:43 -288.715555 0.150812 BFGS: 37 14:51:43 -288.724602 0.115908 BFGS: 38 14:51:43 -288.748526 0.146140 BFGS: 39 14:51:44 -288.770296 0.267526 BFGS: 40 14:51:44 -288.739996 0.507758 BFGS: 41 14:51:44 -288.781738 0.102465 BFGS: 42 14:51:44 -288.788033 0.072248 BFGS: 43 14:51:44 -288.730125 0.247464 BFGS: 44 14:51:44 -288.784741 0.221364 BFGS: 45 14:51:44 -288.773941 0.090623 BFGS: 46 14:51:44 -288.788903 0.115459 BFGS: 47 14:51:44 -288.768470 0.217179 BFGS: 48 14:51:44 -288.808052 0.163397 BFGS: 49 14:51:44 -288.807870 0.206322 BFGS: 50 14:51:44 -288.817739 0.186365 BFGS: 51 14:51:44 -288.810483 0.303778 BFGS: 52 14:51:44 -288.815183 0.145241 BFGS: 53 14:51:44 -288.826086 0.134785 BFGS: 54 14:51:44 -288.775281 0.337539 BFGS: 55 14:51:44 -288.826326 0.191389 BFGS: 56 14:51:44 -288.815899 0.180250 BFGS: 57 14:51:44 -288.821512 0.103313 BFGS: 58 14:51:44 -288.825793 0.189678 BFGS: 59 14:51:44 -288.827409 0.082560 BFGS: 60 14:51:44 -288.830748 0.074349 BFGS: 61 14:51:44 -288.815923 0.195588 BFGS: 62 14:51:44 -288.835296 0.067161 BFGS: 63 14:51:44 -288.838040 0.066849 BFGS: 64 14:51:44 -288.809261 0.201208 BFGS: 65 14:51:44 -288.831898 0.184028 BFGS: 66 14:51:44 -288.828809 0.095268 BFGS: 67 14:51:44 -288.833837 0.068993 BFGS: 68 14:51:44 -288.831834 0.192294 BFGS: 69 14:51:45 -288.838411 0.066625 BFGS: 70 14:51:45 -288.840922 0.066288 BFGS: 71 14:51:45 -288.828095 0.197083 BFGS: 72 14:51:45 -288.840163 0.187575 BFGS: 73 14:51:45 -288.834428 0.072304 BFGS: 74 14:51:45 -288.839296 0.066508 BFGS: 75 14:51:45 -288.842151 0.195296 BFGS: 76 14:51:45 -288.844202 0.076394 BFGS: 77 14:51:45 -288.846629 0.087011 BFGS: 78 14:51:45 -288.844127 0.201998 BFGS: 79 14:51:45 -288.849215 0.201114 BFGS: 80 14:51:45 -288.842507 0.066598 BFGS: 81 14:51:45 -288.848811 0.095168 BFGS: 82 14:51:45 -288.856138 0.135912 BFGS: 83 14:51:45 -288.862742 0.149184 BFGS: 84 14:51:45 -288.862225 0.227044 BFGS: 85 14:51:45 -288.871771 0.174208 BFGS: 86 14:51:45 -288.876877 0.185506 BFGS: 87 14:51:45 -288.881784 0.193952 BFGS: 88 14:51:45 -288.886525 0.202757 BFGS: 89 14:51:45 -288.891126 0.211302 BFGS: 90 14:51:45 -288.895608 0.219641 BFGS: 91 14:51:45 -288.882726 0.394844 BFGS: 92 14:51:45 -288.899012 0.373167 BFGS: 93 14:51:45 -288.901549 0.330919 BFGS: 94 14:51:46 -288.907289 0.302027 BFGS: 95 14:51:46 -288.917852 0.265413 BFGS: 96 14:51:46 -288.927866 0.240539 BFGS: 97 14:51:46 -288.937604 0.222562 BFGS: 98 14:51:46 -288.947119 0.208722 BFGS: 99 14:51:46 -288.956422 0.211501 BFGS: 100 14:51:46 -288.965511 0.249833 BFGS: 101 14:51:46 -288.974390 0.292322 BFGS: 102 14:51:46 -288.983071 0.338199 BFGS: 103 14:51:46 -288.991583 0.386695 BFGS: 104 14:51:46 -288.999010 0.297419 BFGS: 105 14:51:46 -289.004675 0.349693 BFGS: 106 14:51:46 -288.997476 0.531986 BFGS: 107 14:51:46 -289.008849 0.300740 BFGS: 108 14:51:46 -289.010922 0.390618 BFGS: 109 14:51:46 -289.017174 0.373649 BFGS: 110 14:51:46 -289.020003 0.365179 BFGS: 111 14:51:46 -289.022015 0.224844 BFGS: 112 14:51:46 -289.027392 0.279232 BFGS: 113 14:51:46 -289.033134 0.298570 BFGS: 114 14:51:46 -289.038946 0.305580 BFGS: 115 14:51:46 -289.044668 0.309655 BFGS: 116 14:51:46 -289.050360 0.307992 BFGS: 117 14:51:46 -289.055973 0.302936 BFGS: 118 14:51:46 -289.061468 0.295422 BFGS: 119 14:51:46 -289.066811 0.286176 BFGS: 120 14:51:47 -289.071949 0.275698 BFGS: 121 14:51:47 -289.076968 0.262809 BFGS: 122 14:51:47 -289.081720 0.250992 BFGS: 123 14:51:47 -289.086228 0.238576 BFGS: 124 14:51:47 -289.090569 0.223918 BFGS: 125 14:51:47 -289.094595 0.211204 BFGS: 126 14:51:47 -289.070358 0.192243 BFGS: 127 14:51:47 -289.095511 0.213228 BFGS: 128 14:51:47 -289.092688 0.135958 BFGS: 129 14:51:47 -289.093491 0.260567 BFGS: 130 14:51:47 -289.097670 0.041245 BFGS: 131 14:51:47 -289.085859 0.213503 BFGS: 132 14:51:47 -289.098732 0.038153 BFGS: 133 14:51:47 -289.099522 0.387342 BFGS: 134 14:51:47 -289.091153 0.392385 BFGS: 135 14:51:47 -289.098107 0.377148 BFGS: 136 14:51:47 -289.097666 0.050297 BFGS: 137 14:51:47 -289.099315 0.051710 BFGS: 138 14:51:47 -289.102627 0.328430 BFGS: 139 14:51:47 -289.099281 0.336844 BFGS: 140 14:51:47 -289.104201 0.336274 BFGS: 141 14:51:47 -289.101353 0.055019 BFGS: 142 14:51:47 -289.102887 0.051781 BFGS: 143 14:51:48 -289.105183 0.044324 BFGS: 144 14:51:48 -289.106779 0.038952 BFGS: 145 14:51:48 -289.067355 0.366544 BFGS: 146 14:51:48 -289.106962 0.033252 BFGS: 147 14:51:48 -289.107116 0.034183 BFGS: 148 14:51:48 -289.069623 0.274392 BFGS: 149 14:51:48 -289.103949 0.328319 BFGS: 150 14:51:48 -289.100453 0.096542 BFGS: 151 14:51:48 -289.102358 0.060513 BFGS: 152 14:51:48 -289.105314 0.256996 BFGS: 153 14:51:48 -289.103851 0.035173 BFGS: 154 14:51:48 -289.104777 0.050239 BFGS: 155 14:51:48 -289.096791 0.395048 BFGS: 156 14:51:48 -289.106034 0.076067 BFGS: 157 14:51:48 -289.106971 0.093046 BFGS: 158 14:51:49 -289.044501 0.397974 BFGS: 159 14:51:49 -289.107891 0.097757 BFGS: 160 14:51:49 -289.108692 0.098241 BFGS: 161 14:51:49 -289.030861 0.341159 BFGS: 162 14:51:49 -289.105196 0.289815 BFGS: 163 14:51:49 -289.092417 0.204725 BFGS: 164 14:51:49 -289.102071 0.087674 BFGS: 165 14:51:49 -289.104261 0.074681 BFGS: 166 14:51:49 -289.087182 0.292191 BFGS: 167 14:51:49 -289.105862 0.069834 BFGS: 168 14:51:49 -289.107120 0.064846 BFGS: 169 14:51:49 -289.067279 0.352915 BFGS: 170 14:51:49 -289.107977 0.060533 BFGS: 171 14:51:49 -289.108709 0.055742 BFGS: 172 14:51:49 -289.057309 0.381022 BFGS: 173 14:51:49 -289.109441 0.049236 BFGS: 174 14:51:49 -289.108936 0.319814 BFGS: 175 14:51:49 -289.109680 0.043355 BFGS: 176 14:51:49 -289.109865 0.040758 BFGS: 177 14:51:49 -289.068725 0.377573 BFGS: 178 14:51:49 -289.110295 0.322755 BFGS: 179 14:51:49 -289.110129 0.194182 BFGS: 180 14:51:49 -289.110848 0.037580 BFGS: 181 14:51:49 -289.109155 0.175658 BFGS: 182 14:51:50 -289.110952 0.042986 BFGS: 183 14:51:50 -289.111038 0.045736 BFGS: 184 14:51:50 -289.071224 0.440794 BFGS: 185 14:51:50 -289.109892 0.311948 BFGS: 186 14:51:50 -289.105307 0.106682 BFGS: 187 14:51:50 -289.106360 0.081519 BFGS: 188 14:51:50 -289.105650 0.335236 BFGS: 189 14:51:50 -289.107299 0.052296 BFGS: 190 14:51:50 -289.107973 0.054316 BFGS: 191 14:51:50 -289.097059 0.376167 BFGS: 192 14:51:50 -289.108651 0.063065 BFGS: 193 14:51:50 -289.109194 0.068020 BFGS: 194 14:51:50 -289.090734 0.374650 BFGS: 195 14:51:50 -289.109795 0.064909 BFGS: 196 14:51:50 -289.110303 0.062672 BFGS: 197 14:51:50 -289.082745 0.436625 BFGS: 198 14:51:50 -289.110792 0.056843 BFGS: 199 14:51:50 -289.111223 0.052819 BFGS: 200 14:51:50 -289.074956 0.357318 BFGS: 201 14:51:50 -289.109066 0.317130 BFGS: 202 14:51:50 -289.106159 0.076221 BFGS: 203 14:51:50 -289.107041 0.064583 BFGS: 204 14:51:50 -289.105565 0.360553 BFGS: 205 14:51:50 -289.107886 0.052927 BFGS: 206 14:51:50 -289.108572 0.045537 BFGS: 207 14:51:50 -289.098215 0.365516 BFGS: 208 14:51:50 -289.109329 0.040414 BFGS: 209 14:51:51 -289.109958 0.037555 BFGS: 210 14:51:51 -289.091482 0.350016 BFGS: 211 14:51:51 -289.110655 0.036571 BFGS: 212 14:51:51 -289.111242 0.036221 BFGS: 213 14:51:51 -289.084139 0.438919 BFGS: 214 14:51:51 -289.111422 0.171833 BFGS: 215 14:51:51 -289.106020 0.055372 BFGS: 216 14:51:51 -289.107279 0.046852 BFGS: 217 14:51:51 -289.106348 0.315921 BFGS: 218 14:51:51 -289.108177 0.042374 BFGS: 219 14:51:51 -289.108894 0.043595 BFGS: 220 14:51:51 -289.098754 0.313909 BFGS: 221 14:51:51 -289.109688 0.044650 BFGS: 222 14:51:51 -289.110341 0.045293 BFGS: 223 14:51:51 -289.091697 0.316563 BFGS: 224 14:51:51 -289.111068 0.045448 BFGS: 225 14:51:51 -289.111675 0.045501 BFGS: 226 14:51:51 -289.085114 0.320817 BFGS: 227 14:51:51 -289.110763 0.317637 BFGS: 228 14:51:52 -289.107196 0.045542 BFGS: 229 14:51:52 -289.108088 0.045260 BFGS: 230 14:51:52 -289.107534 0.318389 BFGS: 231 14:51:52 -289.108923 0.045023 BFGS: 232 14:51:52 -289.109592 0.044844 BFGS: 233 14:51:52 -289.100898 0.319686 BFGS: 234 14:51:52 -289.110349 0.044577 BFGS: 235 14:51:52 -289.110968 0.044370 BFGS: 236 14:51:52 -289.094679 0.434709 BFGS: 237 14:51:52 -289.111582 0.044903 BFGS: 238 14:51:52 -289.112099 0.045205 BFGS: 239 14:51:52 -289.086092 0.329150 BFGS: 240 14:51:52 -289.109884 0.317388 BFGS: 241 14:51:53 -289.107699 0.044332 BFGS: 242 14:51:53 -289.108699 0.043277 BFGS: 243 14:51:53 -289.106285 0.316900 BFGS: 244 14:51:53 -289.109564 0.043868 BFGS: 245 14:51:53 -289.110246 0.044199 BFGS: 246 14:51:53 -289.099748 0.317247 BFGS: 247 14:51:53 -289.111016 0.044327 BFGS: 248 14:51:53 -289.111636 0.044356 BFGS: 249 14:51:53 -289.093715 0.319257 BFGS: 250 14:51:53 -289.112327 0.044067 BFGS: 251 14:51:53 -289.110948 0.172008 BFGS: 252 14:51:53 -289.112482 0.044098 BFGS: 253 14:51:53 -289.112535 0.217115 BFGS: 254 14:51:53 -289.112548 0.044394 BFGS: 255 14:51:53 -289.112457 0.317545 BFGS: 256 14:51:53 -289.112575 0.318122 BFGS: 257 14:51:53 -289.086427 0.227308 BFGS: 258 14:51:53 -289.110010 0.218211 BFGS: 259 14:51:54 -289.103385 0.294318 BFGS: 260 14:51:54 -289.108541 0.307735 BFGS: 261 14:51:54 -289.100815 0.221336 BFGS: 262 14:51:54 -289.111336 0.171204 BFGS: 263 14:51:54 -289.109695 0.310135 BFGS: 264 14:51:54 -289.112121 0.043645 BFGS: 265 14:51:54 -289.112221 0.042497 BFGS: 266 14:51:54 -289.103555 0.219980 BFGS: 267 14:51:54 -289.112117 0.170790 BFGS: 268 14:51:54 -289.110294 0.314271 BFGS: 269 14:51:54 -289.111823 0.197598 BFGS: 270 14:51:54 -289.111786 0.171019 BFGS: 271 14:51:54 -289.112255 0.043774 BFGS: 272 14:51:54 -289.112383 0.043315 BFGS: 273 14:51:54 -289.109058 0.177355 BFGS: 274 14:51:54 -289.111690 0.171201 BFGS: 275 14:51:54 -289.110746 0.314584 BFGS: 276 14:51:54 -289.112120 0.043817 BFGS: 277 14:51:54 -289.110870 0.172751 BFGS: 278 14:51:54 -289.112751 0.216924 BFGS: 279 14:51:55 -289.110576 0.048623 BFGS: 280 14:51:55 -289.111721 0.045269 BFGS: 281 14:51:55 -289.111705 0.171800 BFGS: 282 14:51:55 -289.112759 0.042678 BFGS: 283 14:51:55 -289.113007 0.216946 BFGS: 284 14:51:55 -289.113075 0.042355 BFGS: 285 14:51:55 -289.113237 0.042325 BFGS: 286 14:51:55 -289.108250 0.218743 BFGS: 287 14:51:55 -289.113344 0.170442 BFGS: 288 14:51:55 -289.113340 0.199342 BFGS: 289 14:51:55 -289.113637 0.199655 BFGS: 290 14:51:55 -289.108469 0.319206 BFGS: 291 14:51:56 -289.113889 0.170314 BFGS: 292 14:51:56 -289.113785 0.316928 BFGS: 293 14:51:56 -289.114018 0.042251 BFGS: 294 14:51:56 -289.114321 0.041901 BFGS: 295 14:51:56 -289.107896 0.218354 BFGS: 296 14:51:56 -289.114360 0.170300 BFGS: 297 14:51:56 -289.114488 0.042027 BFGS: 298 14:51:56 -289.114685 0.043800 BFGS: 299 14:51:56 -289.109225 0.325331 BFGS: 300 14:51:56 -289.114038 0.212133 BFGS: 301 14:51:56 -289.113456 0.316922 BFGS: 302 14:51:56 -289.113912 0.041959 BFGS: 303 14:51:56 -289.114210 0.216724 BFGS: 304 14:51:57 -289.114402 0.041778 BFGS: 305 14:51:57 -289.114689 0.043689 BFGS: 306 14:51:57 -289.113789 0.233577 BFGS: 307 14:51:57 -289.115093 0.047532 BFGS: 308 14:51:57 -289.115299 0.050650 BFGS: 309 14:51:57 -289.113102 0.215867 BFGS: 310 14:51:57 -289.115561 0.053772 BFGS: 311 14:51:58 -289.115318 0.216383 BFGS: 312 14:51:58 -289.115571 0.217246 BFGS: 313 14:51:58 -289.115397 0.316081 BFGS: 314 14:51:58 -289.115827 0.315952 BFGS: 315 14:51:58 -289.116049 0.057327 BFGS: 316 14:51:58 -289.116121 0.048432 BFGS: 317 14:51:58 -289.116194 0.039575 BFGS: 318 14:51:58 -289.116246 0.318052 BFGS: 319 14:51:58 -289.116335 0.036301 BFGS: 320 14:51:58 -289.116431 0.040452 BFGS: 321 14:51:58 -289.116487 0.042486 BFGS: 322 14:51:58 -289.116557 0.039070 BFGS: 323 14:51:58 -289.116691 0.036707 BFGS: 324 14:51:58 -289.116782 0.046257 BFGS: 325 14:51:58 -289.114151 0.220322 BFGS: 326 14:51:58 -289.116818 0.046006 BFGS: 327 14:51:59 -289.116841 0.044655 BFGS: 328 14:51:59 -289.113215 0.311352 BFGS: 329 14:51:59 -289.116909 0.041037 BFGS: 330 14:51:59 -289.116950 0.041594 BFGS: 331 14:51:59 -289.113741 0.314845 BFGS: 332 14:51:59 -289.116719 0.197635 BFGS: 333 14:51:59 -289.114899 0.074902 BFGS: 334 14:51:59 -289.115394 0.077447 BFGS: 335 14:51:59 -289.116483 0.048965 BFGS: 336 14:51:59 -289.116623 0.057728 BFGS: 337 14:51:59 -289.115715 0.310579 BFGS: 338 14:51:59 -289.115399 0.315495 BFGS: 339 14:51:59 -289.116846 0.044869 BFGS: 340 14:51:59 -289.116896 0.311006 BFGS: 341 14:52:00 -289.116976 0.175323 BFGS: 342 14:52:00 -289.117058 0.042866 BFGS: 343 14:52:00 -289.105251 0.238129 BFGS: 344 14:52:00 -289.116073 0.197707 BFGS: 345 14:52:00 -289.115644 0.297577 BFGS: 346 14:52:00 -289.115919 0.303395 BFGS: 347 14:52:00 -289.112139 0.200643 BFGS: 348 14:52:00 -289.116268 0.043129 BFGS: 349 14:52:00 -289.116459 0.038631 BFGS: 350 14:52:00 -289.110836 0.236483 BFGS: 351 14:52:00 -289.116656 0.036181 BFGS: 352 14:52:01 -289.116827 0.036049 BFGS: 353 14:52:01 -289.113604 0.199562 BFGS: 354 14:52:01 -289.116965 0.034032 BFGS: 355 14:52:01 -289.117084 0.033151 BFGS: 356 14:52:01 -289.113595 0.200496 BFGS: 357 14:52:02 -289.117217 0.033755 BFGS: 358 14:52:02 -289.116926 0.197782 BFGS: 359 14:52:02 -289.117252 0.035037 BFGS: 360 14:52:02 -289.117279 0.035996 BFGS: 361 14:52:02 -289.116391 0.199180 BFGS: 362 14:52:02 -289.117068 0.197921 BFGS: 363 14:52:02 -289.116943 0.032880 BFGS: 364 14:52:02 -289.117158 0.034689 BFGS: 365 14:52:02 -289.117105 0.309380 BFGS: 366 14:52:03 -289.117375 0.041337 BFGS: 367 14:52:03 -289.117504 0.044967 BFGS: 368 14:52:03 -289.107825 0.340664 BFGS: 369 14:52:03 -289.117403 0.199028 BFGS: 370 14:52:04 -289.117478 0.041204 BFGS: 371 14:52:04 -289.117579 0.305023 BFGS: 372 14:52:04 -289.116097 0.232397 BFGS: 373 14:52:04 -289.117726 0.199223 BFGS: 374 14:52:04 -289.117417 0.036714 BFGS: 375 14:52:05 -289.117604 0.308222 BFGS: 376 14:52:05 -289.111886 0.347863 BFGS: 377 14:52:05 -289.117766 0.201004 BFGS: 378 14:52:05 -289.117674 0.042405 BFGS: 379 14:52:05 -289.117844 0.050556 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BFGS: 780 14:53:34 -289.118963 0.038046 BFGS: 781 14:53:34 -289.118971 0.171563 BFGS: 782 14:53:34 -289.118895 0.312805 BFGS: 783 14:53:34 -289.118954 0.311797 BFGS: 784 14:53:35 -289.118816 0.032356 BFGS: 785 14:53:35 -289.118942 0.036843 BFGS: 786 14:53:35 -289.118889 0.312070 BFGS: 787 14:53:35 -289.118976 0.039408 BFGS: 788 14:53:36 -289.118966 0.311409 BFGS: 789 14:53:36 -289.118980 0.039649 BFGS: 790 14:53:36 -289.118978 0.311941 BFGS: 791 14:53:36 -289.118981 0.312084 BFGS: 792 14:53:36 -289.118751 0.169476 BFGS: 793 14:53:37 -289.118981 0.170853 BFGS: 794 14:53:37 -289.118987 0.171146 BFGS: 795 14:53:37 -289.118988 0.314191 BFGS: 796 14:53:37 -289.118988 0.036635 BFGS: 797 14:53:38 -289.118988 0.036213 BFGS: 798 14:53:38 -289.118988 0.036081 BFGS: 799 14:53:38 -289.118988 0.315774 BFGS: 800 14:53:39 -289.118989 0.315477 BFGS: 801 14:53:39 -289.118990 0.200599 BFGS: 802 14:53:39 -289.118991 0.035996 BFGS: 803 14:53:39 -289.118993 0.034602 BFGS: 804 14:53:40 -289.118976 0.318845 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0.515500 BFGS: 1005 14:54:23 -289.119025 0.315133 BFGS: 1006 14:54:23 -289.119025 0.316001 BFGS: 1007 14:54:24 -289.119025 0.035263 BFGS: 1008 14:54:24 -289.119025 0.035279 BFGS: 1009 14:54:24 -289.119025 0.469912 BFGS: 1010 14:54:24 -289.119025 0.199195 BFGS: 1011 14:54:25 -289.119025 0.035168 BFGS: 1012 14:54:25 -289.119025 0.315239 BFGS: 1013 14:54:25 -289.119025 0.035257 BFGS: 1014 14:54:25 -289.119025 0.316116 BFGS: 1015 14:54:25 -289.119025 0.316170 BFGS: 1016 14:54:26 -289.119025 0.315220 BFGS: 1017 14:54:26 -289.119025 0.035223 BFGS: 1018 14:54:26 -289.119025 0.316189 BFGS: 1019 14:54:27 -289.119025 0.035215 BFGS: 1020 14:54:27 -289.119025 0.035194 BFGS: 1021 14:54:27 -289.119025 0.383172 BFGS: 1022 14:54:27 -289.119025 0.035151 BFGS: 1023 14:54:28 -289.119025 0.171314 BFGS: 1024 14:54:28 -289.119025 0.316542 BFGS: 1025 14:54:28 -289.119025 0.219423 BFGS: 1026 14:54:28 -289.119025 0.035139 BFGS: 1027 14:54:28 -289.119025 0.035083 BFGS: 1028 14:54:29 -289.119019 0.437329 BFGS: 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-289.112660 0.322198 BFGS: 9960 15:19:52 -289.117546 0.199037 BFGS: 9961 15:19:52 -289.117999 0.199032 BFGS: 9962 15:19:52 -289.023299 0.493192 BFGS: 9963 15:19:52 -289.107639 0.323134 BFGS: 9964 15:19:52 -289.096583 0.238849 BFGS: 9965 15:19:52 -289.102320 0.237460 BFGS: 9966 15:19:53 -289.086755 0.460712 BFGS: 9967 15:19:53 -289.107698 0.236071 BFGS: 9968 15:19:53 -289.111911 0.234928 BFGS: 9969 15:19:53 -289.049341 0.459986 BFGS: 9970 15:19:53 -289.116927 0.233514 BFGS: 9971 15:19:53 -289.111966 0.320408 BFGS: 9972 15:19:53 -289.117706 0.199023 BFGS: 9973 15:19:53 -289.118159 0.199003 BFGS: 9974 15:19:53 -289.022488 0.490788 BFGS: 9975 15:19:53 -289.106936 0.322366 BFGS: 9976 15:19:53 -289.096781 0.238697 BFGS: 9977 15:19:53 -289.102514 0.237338 BFGS: 9978 15:19:53 -289.086020 0.461448 BFGS: 9979 15:19:53 -289.107887 0.235976 BFGS: 9980 15:19:54 -289.112097 0.234854 BFGS: 9981 15:19:54 -289.048599 0.458091 BFGS: 9982 15:19:54 -289.117111 0.233464 BFGS: 9983 15:19:54 -289.111326 0.320422 BFGS: 9984 15:19:54 -289.117852 0.198964 BFGS: 9985 15:19:54 -289.118285 0.036295 BFGS: 9986 15:19:54 -289.118371 0.036100 BFGS: 9987 15:19:54 -289.020340 0.487913 BFGS: 9988 15:19:55 -289.113780 0.319787 BFGS: 9989 15:19:55 -289.094776 0.238944 BFGS: 9990 15:19:55 -289.100601 0.237659 BFGS: 9991 15:19:55 -289.093050 0.463477 BFGS: 9992 15:19:55 -289.106055 0.236363 BFGS: 9993 15:19:55 -289.110313 0.235290 BFGS: 9994 15:19:55 -289.055703 0.454369 BFGS: 9995 15:19:55 -289.115401 0.233944 BFGS: 9996 15:19:55 -289.117054 0.319662 BFGS: 9997 15:19:55 -289.116385 0.233675 BFGS: 9998 15:19:56 -289.117128 0.233470 BFGS: 9999 15:19:56 -289.027783 0.476723 BFGS: 10000 15:19:56 -289.108254 0.323421 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.3503581776497117 eV/Angstrom Maximum stress component: 0.011129250878776 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 3.75986442e-02] [6.65229692e-17 1.56235878e-16 5.37598644e-01] [6.66666667e-01 3.33333333e-01 3.70931978e-01] [6.66666667e-01 3.33333333e-01 8.70931978e-01] [3.33333333e-01 6.66666667e-01 7.04265311e-01] [3.33333333e-01 6.66666667e-01 2.04265311e-01] [7.44010033e-01 2.54511609e-02 2.83343858e-01] [9.74548839e-01 7.18558873e-01 2.83343858e-01] [2.81441127e-01 2.55989967e-01 2.83343858e-01] [9.74548839e-01 2.55989967e-01 7.83343858e-01] [2.81441127e-01 2.54511609e-02 7.83343858e-01] [7.44010033e-01 7.18558873e-01 7.83343858e-01] [4.10676700e-01 3.58784494e-01 6.16677191e-01] [6.41215506e-01 5.18922059e-02 6.16677191e-01] [9.48107794e-01 5.89323300e-01 6.16677191e-01] [6.41215506e-01 5.89323300e-01 1.16677191e-01] [9.48107794e-01 3.58784494e-01 1.16677191e-01] [4.10676700e-01 5.18922059e-02 1.16677191e-01] [7.73433668e-02 6.92117828e-01 9.50010525e-01] [3.07882172e-01 3.85225539e-01 9.50010525e-01] [6.14774461e-01 9.22656633e-01 9.50010525e-01] [3.07882172e-01 9.22656633e-01 4.50010525e-01] [6.14774461e-01 6.92117828e-01 4.50010525e-01] [7.73433668e-02 3.85225539e-01 4.50010525e-01] [4.85679373e-17 9.71358746e-17 9.52845242e-01] [6.23279867e-17 1.47845913e-16 4.52845242e-01] [6.66666667e-01 3.33333333e-01 2.86178575e-01] [6.66666667e-01 3.33333333e-01 7.86178575e-01] [3.33333333e-01 6.66666667e-01 6.19511908e-01] [3.33333333e-01 6.66666667e-01 1.19511908e-01] [3.83555352e-01 3.11139990e-01 5.37722764e-01] [6.88860010e-01 7.24153621e-02 5.37722764e-01] [9.27584638e-01 6.16444648e-01 5.37722764e-01] [6.88860010e-01 6.16444648e-01 3.77227644e-02] [9.27584638e-01 3.11139990e-01 3.77227644e-02] [3.83555352e-01 7.24153621e-02 3.77227644e-02] [5.02220191e-02 6.44473324e-01 8.71056098e-01] [3.55526676e-01 4.05748695e-01 8.71056098e-01] [5.94251305e-01 9.49777981e-01 8.71056098e-01] [3.55526676e-01 9.49777981e-01 3.71056098e-01] [5.94251305e-01 6.44473324e-01 3.71056098e-01] [5.02220191e-02 4.05748695e-01 3.71056098e-01] [7.16888686e-01 9.77806657e-01 2.04389431e-01] [2.21933430e-02 7.39082029e-01 2.04389431e-01] [2.60917971e-01 2.83111314e-01 2.04389431e-01] [2.21933430e-02 2.83111314e-01 7.04389431e-01] [2.60917971e-01 9.77806657e-01 7.04389431e-01] [7.16888686e-01 7.39082029e-01 7.04389431e-01]] cellpar = Cell([[9.492865458288291, -6.602670014832257e-18, 5.577137177010604e-17], [-4.746432729144149, 8.221062641585478, 7.668170389898345e-17], [7.673254249306038e-17, -6.677791191080838e-16, 12.749959105550802]]) forces = [[-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-1.65938259e-01 1.90366132e-01 -1.81096937e-01] [-8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [ 2.47831036e-01 4.85236819e-02 -1.81096937e-01] [-2.47831036e-01 4.85236819e-02 -1.81096937e-01] [ 1.65938259e-01 1.90366132e-01 -1.81096937e-01] [ 8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [-1.65938259e-01 1.90366132e-01 -1.81096937e-01] [-8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [ 2.47831036e-01 4.85236819e-02 -1.81096937e-01] [-2.47831036e-01 4.85236819e-02 -1.81096937e-01] [ 1.65938259e-01 1.90366132e-01 -1.81096937e-01] [ 8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [-1.65938259e-01 1.90366132e-01 -1.81096937e-01] [-8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [ 2.47831036e-01 4.85236819e-02 -1.81096937e-01] [-2.47831036e-01 4.85236819e-02 -1.81096937e-01] [ 1.65938259e-01 1.90366132e-01 -1.81096937e-01] [ 8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [-1.62929885e-01 -1.88140990e-01 1.80239199e-01] [ 2.44399819e-01 -4.70309248e-02 1.80239199e-01] [-8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 1.62929885e-01 -1.88140990e-01 1.80239199e-01] [-2.44399819e-01 -4.70309248e-02 1.80239199e-01] [-1.62929885e-01 -1.88140990e-01 1.80239199e-01] [ 2.44399819e-01 -4.70309248e-02 1.80239199e-01] [-8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 1.62929885e-01 -1.88140990e-01 1.80239199e-01] [-2.44399819e-01 -4.70309248e-02 1.80239199e-01] [-1.62929885e-01 -1.88140990e-01 1.80239199e-01] [ 2.44399819e-01 -4.70309248e-02 1.80239199e-01] [-8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 1.62929885e-01 -1.88140990e-01 1.80239199e-01] [-2.44399819e-01 -4.70309248e-02 1.80239199e-01]] stress = [-1.11292509e-02 -1.11292509e-02 -9.55706285e-03 1.42427236e-18 7.76320424e-19 -4.71997815e-18] energy per atom = -5.928076380549693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0