element(s): ['C', 'O'] AFLOW prototype label: AB2_tI12_122_a_d Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9654', '1.5127099', '0.8349341'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.8349341 0.25 0.125 ]] spacegroup = 122 cell = [[3.9654, 0, 0], [0, 3.9654, 0], [0, 0, 5.9985]] ========================================= Step Time Energy fmax BFGS: 0 12:15:05 -57.230784 30.275430 BFGS: 1 12:15:05 -66.524717 10.200890 BFGS: 2 12:15:05 -68.068756 3.416165 BFGS: 3 12:15:06 -68.372127 1.944326 BFGS: 4 12:15:06 -68.482123 1.654548 BFGS: 5 12:15:06 -68.419769 4.498681 BFGS: 6 12:15:06 -68.562117 1.695272 BFGS: 7 12:15:07 -68.619971 0.929622 BFGS: 8 12:15:07 -68.685531 0.871593 BFGS: 9 12:15:07 -68.743913 2.021880 BFGS: 10 12:15:08 -68.805100 0.780045 BFGS: 11 12:15:08 -68.856109 1.744079 BFGS: 12 12:15:08 -68.907531 0.688830 BFGS: 13 12:15:09 -68.950148 1.512547 BFGS: 14 12:15:09 -68.990875 1.444133 BFGS: 15 12:15:09 -69.027102 1.329151 BFGS: 16 12:15:10 -69.059652 1.259889 BFGS: 17 12:15:10 -69.088730 1.209224 BFGS: 18 12:15:10 -69.114557 1.161836 BFGS: 19 12:15:11 -69.137384 1.117489 BFGS: 20 12:15:11 -69.157502 1.075966 BFGS: 21 12:15:11 -69.175264 1.037069 BFGS: 22 12:15:11 -69.191109 1.000618 BFGS: 23 12:15:12 -69.205599 0.966422 BFGS: 24 12:15:12 -69.219459 0.934209 BFGS: 25 12:15:12 -69.233613 0.903445 BFGS: 26 12:15:13 -69.249206 0.872873 BFGS: 27 12:15:13 -69.267628 0.839368 BFGS: 28 12:15:13 -69.288839 0.824740 BFGS: 29 12:15:14 -69.310933 0.832201 BFGS: 30 12:15:14 -69.333530 0.703649 BFGS: 31 12:15:14 -69.353664 0.690572 BFGS: 32 12:15:15 -69.370541 1.771743 BFGS: 33 12:15:15 -69.381899 1.650834 BFGS: 34 12:15:15 -69.389388 1.507988 BFGS: 35 12:15:16 -69.392041 1.455536 BFGS: 36 12:15:16 -69.395512 1.429888 BFGS: 37 12:15:16 -69.397527 0.149288 BFGS: 38 12:15:17 -69.401109 0.219835 BFGS: 39 12:15:17 -69.399957 1.421886 BFGS: 40 12:15:17 -69.403840 1.435384 BFGS: 41 12:15:18 -69.310733 3.291237 BFGS: 42 12:15:18 -69.394085 1.695142 BFGS: 43 12:15:18 -69.393649 1.360264 BFGS: 44 12:15:19 -69.404627 0.155094 BFGS: 45 12:15:19 -69.404779 0.112104 BFGS: 46 12:15:20 -69.404881 0.073721 BFGS: 47 12:15:20 -69.404957 0.047497 BFGS: 48 12:15:20 -69.404965 0.044858 BFGS: 49 12:15:21 -69.404968 0.044692 BFGS: 50 12:15:21 -69.404974 0.044436 BFGS: 51 12:15:22 -69.404986 0.043477 BFGS: 52 12:15:22 -69.405015 0.040615 BFGS: 53 12:15:22 -69.405072 0.033421 BFGS: 54 12:15:23 -69.402493 1.401021 BFGS: 55 12:15:23 -69.403453 0.136561 BFGS: 56 12:15:23 -69.405225 0.043037 BFGS: 57 12:15:24 -69.405236 0.044861 BFGS: 58 12:15:24 -69.405239 0.043027 BFGS: 59 12:15:25 -69.405240 0.040239 BFGS: 60 12:15:25 -69.405241 0.035975 BFGS: 61 12:15:25 -69.405245 0.027444 BFGS: 62 12:15:26 -69.402612 1.412677 BFGS: 63 12:15:26 -69.405249 0.028504 BFGS: 64 12:15:26 -69.405251 0.029219 BFGS: 65 12:15:27 -69.405255 0.030552 BFGS: 66 12:15:27 -69.405256 0.030448 BFGS: 67 12:15:28 -69.405261 0.027514 BFGS: 68 12:15:28 -69.402469 1.405964 BFGS: 69 12:15:28 -69.405261 0.026157 BFGS: 70 12:15:29 -69.405261 0.025300 BFGS: 71 12:15:29 -69.405260 0.023400 BFGS: 72 12:15:29 -69.405260 0.022905 BFGS: 73 12:15:30 -69.402715 1.405050 BFGS: 74 12:15:30 -69.405260 0.023099 BFGS: 75 12:15:31 -69.405261 0.023194 BFGS: 76 12:15:31 -69.405262 0.023732 BFGS: 77 12:15:31 -69.405262 0.023714 BFGS: 78 12:15:32 -69.402699 1.400224 BFGS: 79 12:15:32 -69.405262 0.023340 BFGS: 80 12:15:33 -69.405262 0.023078 BFGS: 81 12:15:33 -69.405261 0.022077 BFGS: 82 12:15:33 -69.405261 0.021851 BFGS: 83 12:15:34 -69.402752 1.402809 BFGS: 84 12:15:34 -69.405262 0.021991 BFGS: 85 12:15:34 -69.405262 0.022072 BFGS: 86 12:15:35 -69.405262 0.022497 BFGS: 87 12:15:35 -69.405262 0.022578 BFGS: 88 12:15:36 -69.402763 1.399253 BFGS: 89 12:15:36 -69.405262 0.022409 BFGS: 90 12:15:36 -69.405262 0.022293 BFGS: 91 12:15:37 -69.405262 0.021812 BFGS: 92 12:15:37 -69.405262 0.021703 BFGS: 93 12:15:37 -69.402776 1.401194 BFGS: 94 12:15:38 -69.405262 0.021786 BFGS: 95 12:15:38 -69.405262 0.021838 BFGS: 96 12:15:39 -69.405262 0.022095 BFGS: 97 12:15:39 -69.402792 1.399401 BFGS: 98 12:15:39 -69.405262 0.022022 BFGS: 99 12:15:40 -69.405262 0.021980 BFGS: 100 12:15:40 -69.405262 0.021906 BFGS: 101 12:15:41 -69.405262 0.021893 BFGS: 102 12:15:41 -69.405262 0.021801 BFGS: 103 12:15:41 -69.402791 1.399989 BFGS: 104 12:15:42 -69.405262 0.021837 BFGS: 105 12:15:42 -69.405262 0.021861 BFGS: 106 12:15:42 -69.405262 0.021931 BFGS: 107 12:15:43 -69.405262 0.021942 BFGS: 108 12:15:43 -69.402792 1.399571 BFGS: 109 12:15:44 -69.405262 0.021931 BFGS: 110 12:15:44 -69.405262 0.021924 BFGS: 111 12:15:44 -69.405262 0.021874 BFGS: 112 12:15:45 -69.405262 0.021856 BFGS: 113 12:15:45 -69.405262 0.021785 BFGS: 114 12:15:45 -69.402791 1.399990 BFGS: 115 12:15:46 -69.402791 1.399820 BFGS: 116 12:15:46 -69.405214 0.041400 BFGS: 117 12:15:47 -69.405255 0.031307 BFGS: 118 12:15:47 -69.405262 0.022173 BFGS: 119 12:15:47 -69.405262 0.022131 BFGS: 120 12:15:48 -69.405262 0.021708 BFGS: 121 12:15:48 -69.405262 0.021204 BFGS: 122 12:15:48 -69.402739 1.403012 BFGS: 123 12:15:49 -69.405262 0.021506 BFGS: 124 12:15:49 -69.405262 0.021626 BFGS: 125 12:15:50 -69.402791 1.399595 BFGS: 126 12:15:50 -69.405262 0.021916 BFGS: 127 12:15:50 -69.405262 0.021946 BFGS: 128 12:15:51 -69.405262 0.021985 BFGS: 129 12:15:51 -69.405262 0.022036 BFGS: 130 12:15:51 -69.405262 0.022111 BFGS: 131 12:15:52 -69.402788 1.399442 BFGS: 132 12:15:52 -69.405262 0.022054 BFGS: 133 12:15:53 -69.405262 0.022014 BFGS: 134 12:15:53 -69.405262 0.021876 BFGS: 135 12:15:53 -69.402791 1.399763 BFGS: 136 12:15:54 -69.405262 0.021895 BFGS: 137 12:15:54 -69.405262 0.021902 BFGS: 138 12:15:54 -69.405262 0.021911 BFGS: 139 12:15:55 -69.405262 0.021918 BFGS: 140 12:15:55 -69.402792 1.399677 BFGS: 141 12:15:56 -69.405262 0.021914 BFGS: 142 12:15:56 -69.405262 0.021911 BFGS: 143 12:15:56 -69.405262 0.021901 BFGS: 144 12:15:57 -69.405262 0.021899 BFGS: 145 12:15:57 -69.402792 1.399731 BFGS: 146 12:15:58 -69.402792 1.399714 BFGS: 147 12:15:58 -69.405262 0.023628 BFGS: 148 12:15:59 -69.405262 0.022758 BFGS: 149 12:15:59 -69.405262 0.021892 BFGS: 150 12:16:00 -69.405262 0.021891 BFGS: 151 12:16:00 -69.402731 1.402916 BFGS: 152 12:16:00 -69.402791 1.399739 BFGS: 153 12:16:01 -69.402669 0.247653 BFGS: 154 12:16:01 -69.404491 0.163807 BFGS: 155 12:16:02 -69.405151 0.067022 BFGS: 156 12:16:02 -69.405163 0.063762 BFGS: 157 12:16:03 -69.401434 1.448169 BFGS: 158 12:16:03 -69.405183 0.066906 BFGS: 159 12:16:03 -69.405191 0.063445 BFGS: 160 12:16:04 -69.401564 1.445479 BFGS: 161 12:16:04 -69.405197 0.060877 BFGS: 162 12:16:05 -69.405203 0.058504 BFGS: 163 12:16:05 -69.401427 1.448441 BFGS: 164 12:16:06 -69.405209 0.056245 BFGS: 165 12:16:06 -69.405213 0.054143 BFGS: 166 12:16:07 -69.401428 1.448412 BFGS: 167 12:16:07 -69.405218 0.052192 BFGS: 168 12:16:08 -69.405221 0.050377 BFGS: 169 12:16:08 -69.401428 1.448395 BFGS: 170 12:16:08 -69.405225 0.048683 BFGS: 171 12:16:09 -69.405228 0.047100 BFGS: 172 12:16:09 -69.401429 1.448376 BFGS: 173 12:16:10 -69.405231 0.045616 BFGS: 174 12:16:10 -69.405233 0.044223 BFGS: 175 12:16:10 -69.401429 1.448360 BFGS: 176 12:16:11 -69.405235 0.042913 BFGS: 177 12:16:11 -69.405238 0.041678 BFGS: 178 12:16:12 -69.401429 1.448347 BFGS: 179 12:16:12 -69.405240 0.040512 BFGS: 180 12:16:13 -69.405241 0.039410 BFGS: 181 12:16:13 -69.401429 1.448336 BFGS: 182 12:16:13 -69.405243 0.038366 BFGS: 183 12:16:14 -69.405244 0.037375 BFGS: 184 12:16:14 -69.401429 1.448326 BFGS: 185 12:16:14 -69.405246 0.036435 BFGS: 186 12:16:15 -69.405247 0.035541 BFGS: 187 12:16:15 -69.401430 1.448318 BFGS: 188 12:16:16 -69.405248 0.034690 BFGS: 189 12:16:16 -69.405249 0.033878 BFGS: 190 12:16:16 -69.401430 1.448312 BFGS: 191 12:16:17 -69.405250 0.033104 BFGS: 192 12:16:17 -69.405251 0.032364 BFGS: 193 12:16:17 -69.401430 1.448306 BFGS: 194 12:16:18 -69.405252 0.031657 BFGS: 195 12:16:18 -69.405253 0.030979 BFGS: 196 12:16:19 -69.401430 1.448301 BFGS: 197 12:16:19 -69.405254 0.030331 BFGS: 198 12:16:19 -69.405254 0.029708 BFGS: 199 12:16:20 -69.401430 1.448296 BFGS: 200 12:16:20 -69.405255 0.029111 BFGS: 201 12:16:21 -69.405256 0.028538 BFGS: 202 12:16:21 -69.401430 1.448292 BFGS: 203 12:16:21 -69.405256 0.027986 BFGS: 204 12:16:22 -69.405257 0.027455 BFGS: 205 12:16:22 -69.401430 1.448289 BFGS: 206 12:16:23 -69.405257 0.026945 BFGS: 207 12:16:23 -69.405258 0.026453 BFGS: 208 12:16:23 -69.401430 1.448286 BFGS: 209 12:16:24 -69.405258 0.025978 BFGS: 210 12:16:24 -69.405259 0.025520 BFGS: 211 12:16:24 -69.401430 1.448283 BFGS: 212 12:16:25 -69.405259 0.025078 BFGS: 213 12:16:25 -69.405260 0.024651 BFGS: 214 12:16:26 -69.401430 1.448280 BFGS: 215 12:16:26 -69.405260 0.024239 BFGS: 216 12:16:26 -69.405260 0.023840 BFGS: 217 12:16:27 -69.401430 1.448278 BFGS: 218 12:16:27 -69.405261 0.023454 BFGS: 219 12:16:28 -69.405261 0.023080 BFGS: 220 12:16:28 -69.401430 1.448276 BFGS: 221 12:16:28 -69.405261 0.022718 BFGS: 222 12:16:29 -69.405262 0.022367 BFGS: 223 12:16:29 -69.401430 1.448274 BFGS: 224 12:16:29 -69.405262 0.022027 BFGS: 225 12:16:30 -69.402778 1.400182 BFGS: 226 12:16:30 -69.405262 0.022011 BFGS: 227 12:16:31 -69.405262 0.022005 BFGS: 228 12:16:31 -69.401636 1.443030 BFGS: 229 12:16:31 -69.402780 1.400115 BFGS: 230 12:16:32 -69.376984 1.353097 BFGS: 231 12:16:32 -69.395606 1.393419 BFGS: 232 12:16:33 -68.304207 3.797406 BFGS: 233 12:16:33 -68.826429 2.608864 BFGS: 234 12:16:33 -69.346783 2.598695 BFGS: 235 12:16:34 -69.269009 1.894387 BFGS: 236 12:16:34 -69.348457 1.554090 BFGS: 237 12:16:34 -69.375072 1.844283 BFGS: 238 12:16:35 -69.386043 1.546967 BFGS: 239 12:16:35 -69.398504 0.219851 BFGS: 240 12:16:36 -69.396439 1.210568 BFGS: 241 12:16:36 -69.399572 0.217471 BFGS: 242 12:16:36 -69.400047 0.202859 BFGS: 243 12:16:37 -69.395138 1.297013 BFGS: 244 12:16:37 -69.400420 0.201972 BFGS: 245 12:16:37 -69.400523 0.194088 BFGS: 246 12:16:38 -69.395396 1.293023 BFGS: 247 12:16:38 -69.398259 1.188720 BFGS: 248 12:16:39 -69.387425 1.534355 BFGS: 249 12:16:39 -69.399190 0.325201 BFGS: 250 12:16:39 -69.399955 0.276404 BFGS: 251 12:16:40 -69.395656 1.282013 BFGS: 252 12:16:40 -69.400201 0.255671 BFGS: 253 12:16:40 -69.400356 0.239821 BFGS: 254 12:16:41 -69.391193 1.455293 BFGS: 255 12:16:41 -69.400583 0.219739 BFGS: 256 12:16:42 -69.400724 0.201613 BFGS: 257 12:16:42 -69.388592 1.556457 BFGS: 258 12:16:42 -69.398308 1.201242 BFGS: 259 12:16:43 -69.374625 1.552380 BFGS: 260 12:16:43 -69.394884 1.565497 BFGS: 261 12:16:44 -68.575195 2.942999 BFGS: 262 12:16:44 -69.091357 3.634985 BFGS: 263 12:16:44 -68.062305 7.088127 BFGS: 264 12:16:45 -69.318274 1.733849 BFGS: 265 12:16:45 -69.305168 3.157443 BFGS: 266 12:16:45 -69.374413 1.567612 BFGS: 267 12:16:46 -69.400245 0.247119 BFGS: 268 12:16:46 -69.396324 1.267503 BFGS: 269 12:16:47 -69.400394 0.232746 BFGS: 270 12:16:47 -69.400499 0.221329 BFGS: 271 12:16:47 -69.388698 1.557298 BFGS: 272 12:16:48 -69.400754 0.198207 BFGS: 273 12:16:48 -69.397825 1.216652 BFGS: 274 12:16:48 -69.400796 0.194990 BFGS: 275 12:16:49 -69.400824 0.192188 BFGS: 276 12:16:49 -69.393992 1.386035 BFGS: 277 12:16:49 -69.398436 1.200519 BFGS: 278 12:16:50 -69.388952 1.601140 BFGS: 279 12:16:50 -69.399444 0.308159 BFGS: 280 12:16:51 -69.400404 0.241615 BFGS: 281 12:16:51 -69.394602 1.358947 BFGS: 282 12:16:51 -69.400679 0.217676 BFGS: 283 12:16:52 -69.400824 0.200480 BFGS: 284 12:16:52 -69.394983 1.344712 BFGS: 285 12:16:52 -69.400919 0.188955 BFGS: 286 12:16:53 -69.398417 1.204702 BFGS: 287 12:16:53 -69.400932 0.187695 BFGS: 288 12:16:53 -69.400941 0.186575 BFGS: 289 12:16:54 -69.395411 1.336113 BFGS: 290 12:16:54 -69.398628 1.199116 BFGS: 291 12:16:55 -69.391520 1.602303 BFGS: 292 12:16:55 -69.399738 0.292313 BFGS: 293 12:16:55 -69.400502 0.234848 BFGS: 294 12:16:56 -69.395119 1.343875 BFGS: 295 12:16:56 -69.400704 0.216101 BFGS: 296 12:16:56 -69.400833 0.199881 BFGS: 297 12:16:57 -69.394865 1.353010 BFGS: 298 12:16:57 -69.400912 0.190017 BFGS: 299 12:16:58 -69.398563 1.201564 BFGS: 300 12:16:58 -69.400922 0.189312 BFGS: 301 12:16:58 -69.400929 0.188318 BFGS: 302 12:16:59 -69.390137 1.522345 BFGS: 303 12:16:59 -69.398170 1.218612 BFGS: 304 12:17:00 -69.376131 1.570057 BFGS: 305 12:17:00 -69.396334 1.571872 BFGS: 306 12:17:00 -69.268364 3.531818 BFGS: 307 12:17:01 -69.385525 1.671971 BFGS: 308 12:17:01 -69.366016 1.580571 BFGS: 309 12:17:02 -69.395024 1.570035 BFGS: 310 12:17:02 -69.249190 3.659142 BFGS: 311 12:17:02 -69.384603 1.700353 BFGS: 312 12:17:03 -69.362265 1.585731 BFGS: 313 12:17:03 -69.393275 1.567928 BFGS: 314 12:17:04 -69.229270 3.757399 BFGS: 315 12:17:04 -69.383905 1.721533 BFGS: 316 12:17:04 -69.357799 1.593809 BFGS: 317 12:17:05 -69.391148 1.565736 BFGS: 318 12:17:05 -69.208302 3.827217 BFGS: 319 12:17:06 -69.383307 1.739442 BFGS: 320 12:17:06 -69.352327 1.606381 BFGS: 321 12:17:06 -69.388555 1.563600 BFGS: 322 12:17:07 -69.186365 3.867086 BFGS: 323 12:17:07 -69.382826 1.753692 BFGS: 324 12:17:08 -69.345613 1.625484 BFGS: 325 12:17:08 -69.385433 1.561807 BFGS: 326 12:17:08 -69.163455 3.876258 BFGS: 327 12:17:09 -69.382433 1.765249 BFGS: 328 12:17:09 -69.337253 1.654346 BFGS: 329 12:17:10 -69.381692 1.560804 BFGS: 330 12:17:10 -69.139646 3.854490 BFGS: 331 12:17:10 -69.382108 1.774717 BFGS: 332 12:17:11 -69.326690 1.697726 BFGS: 333 12:17:11 -69.377237 1.561290 BFGS: 334 12:17:12 -69.114994 3.802405 BFGS: 335 12:17:12 -69.381801 1.783608 BFGS: 336 12:17:12 -69.312995 1.763102 BFGS: 337 12:17:13 -69.371941 1.564314 BFGS: 338 12:17:13 -69.089611 3.721744 BFGS: 339 12:17:13 -69.381453 1.793586 BFGS: 340 12:17:14 -69.294660 1.861915 BFGS: 341 12:17:14 -69.365663 1.571391 BFGS: 342 12:17:15 -69.063576 3.615364 BFGS: 343 12:17:15 -69.380956 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12:20:07 -69.334690 2.755779 BFGS: 778 12:20:07 -69.391382 1.475962 BFGS: 779 12:20:07 -69.373901 1.540100 BFGS: 780 12:20:08 -69.397261 1.561328 BFGS: 781 12:20:08 -69.334576 2.757765 BFGS: 782 12:20:08 -69.391365 1.476599 BFGS: 783 12:20:09 -69.373897 1.540158 BFGS: 784 12:20:09 -69.397267 1.561357 BFGS: 785 12:20:10 -69.334464 2.759722 BFGS: 786 12:20:10 -69.391349 1.477226 BFGS: 787 12:20:10 -69.373894 1.540214 BFGS: 788 12:20:11 -69.397272 1.561385 BFGS: 789 12:20:11 -69.334353 2.761651 BFGS: 790 12:20:11 -69.391333 1.477843 BFGS: 791 12:20:12 -69.373891 1.540269 BFGS: 792 12:20:12 -69.397278 1.561412 BFGS: 793 12:20:13 -69.334244 2.763553 BFGS: 794 12:20:13 -69.391317 1.478449 BFGS: 795 12:20:13 -69.373888 1.540323 BFGS: 796 12:20:14 -69.397283 1.561439 BFGS: 797 12:20:14 -69.334137 2.765428 BFGS: 798 12:20:15 -69.391302 1.479046 BFGS: 799 12:20:15 -69.373885 1.540376 BFGS: 800 12:20:15 -69.397288 1.561464 BFGS: 801 12:20:16 -69.334030 2.767278 BFGS: 802 12:20:16 -69.391286 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12:20:28 -69.397322 1.561623 BFGS: 829 12:20:28 -69.333321 2.779579 BFGS: 830 12:20:28 -69.391187 1.483506 BFGS: 831 12:20:29 -69.373861 1.540761 BFGS: 832 12:20:29 -69.397327 1.561643 BFGS: 833 12:20:30 -69.333224 2.781251 BFGS: 834 12:20:30 -69.391174 1.484028 BFGS: 835 12:20:30 -69.373858 1.540805 BFGS: 836 12:20:31 -69.397331 1.561662 BFGS: 837 12:20:31 -69.333128 2.782905 BFGS: 838 12:20:32 -69.391161 1.484543 BFGS: 839 12:20:32 -69.373855 1.540848 BFGS: 840 12:20:33 -69.397336 1.561681 BFGS: 841 12:20:33 -69.333033 2.784540 BFGS: 842 12:20:34 -69.391148 1.485051 BFGS: 843 12:20:34 -69.373852 1.540890 BFGS: 844 12:20:35 -69.397340 1.561700 BFGS: 845 12:20:35 -69.332940 2.786156 BFGS: 846 12:20:35 -69.391135 1.485552 BFGS: 847 12:20:36 -69.373849 1.540931 BFGS: 848 12:20:36 -69.397344 1.561717 BFGS: 849 12:20:37 -69.332847 2.787756 BFGS: 850 12:20:37 -69.391123 1.486047 BFGS: 851 12:20:38 -69.373846 1.540972 BFGS: 852 12:20:38 -69.397348 1.561735 BFGS: 853 12:20:39 -69.332755 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-69.216087 4.007348 BFGS: 8882 13:09:43 -69.387179 1.725706 BFGS: 8883 13:09:43 -69.364273 1.545668 BFGS: 8884 13:09:44 -69.394349 1.534873 BFGS: 8885 13:09:44 -69.216017 4.007702 BFGS: 8886 13:09:44 -69.387179 1.725748 BFGS: 8887 13:09:45 -69.364263 1.545678 BFGS: 8888 13:09:45 -69.394344 1.534856 BFGS: 8889 13:09:45 -69.215947 4.008055 BFGS: 8890 13:09:46 -69.387179 1.725790 BFGS: 8891 13:09:46 -69.364253 1.545689 BFGS: 8892 13:09:46 -69.394339 1.534840 BFGS: 8893 13:09:47 -69.215878 4.008408 BFGS: 8894 13:09:47 -69.387178 1.725832 BFGS: 8895 13:09:47 -69.364244 1.545699 BFGS: 8896 13:09:48 -69.394334 1.534823 BFGS: 8897 13:09:48 -69.215808 4.008761 BFGS: 8898 13:09:48 -69.387178 1.725874 BFGS: 8899 13:09:49 -69.364234 1.545710 BFGS: 8900 13:09:49 -69.394329 1.534807 BFGS: 8901 13:09:49 -69.215738 4.009113 BFGS: 8902 13:09:50 -69.387178 1.725916 BFGS: 8903 13:09:50 -69.364224 1.545720 BFGS: 8904 13:09:50 -69.394324 1.534791 BFGS: 8905 13:09:51 -69.215669 4.009465 BFGS: 8906 13:09:51 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-69.387152 1.733483 BFGS: 9707 13:14:38 -69.362085 1.548532 BFGS: 9708 13:14:38 -69.393254 1.531583 BFGS: 9709 13:14:38 -69.201240 4.074571 BFGS: 9710 13:14:39 -69.387152 1.733517 BFGS: 9711 13:14:39 -69.362073 1.548550 BFGS: 9712 13:14:39 -69.393248 1.531567 BFGS: 9713 13:14:40 -69.201166 4.074865 BFGS: 9714 13:14:40 -69.387152 1.733550 BFGS: 9715 13:14:40 -69.362062 1.548568 BFGS: 9716 13:14:41 -69.393242 1.531552 BFGS: 9717 13:14:41 -69.201093 4.075159 BFGS: 9718 13:14:41 -69.387152 1.733584 BFGS: 9719 13:14:42 -69.362050 1.548586 BFGS: 9720 13:14:42 -69.393236 1.531537 BFGS: 9721 13:14:42 -69.201019 4.075453 BFGS: 9722 13:14:43 -69.387152 1.733617 BFGS: 9723 13:14:43 -69.362038 1.548604 BFGS: 9724 13:14:43 -69.393230 1.531521 BFGS: 9725 13:14:44 -69.200945 4.075746 BFGS: 9726 13:14:44 -69.387152 1.733650 BFGS: 9727 13:14:44 -69.362027 1.548621 BFGS: 9728 13:14:44 -69.393224 1.531506 BFGS: 9729 13:14:45 -69.200871 4.076039 BFGS: 9730 13:14:45 -69.387151 1.733684 BFGS: 9731 13:14:45 -69.362015 1.548639 BFGS: 9732 13:14:46 -69.393219 1.531491 BFGS: 9733 13:14:46 -69.200797 4.076332 BFGS: 9734 13:14:46 -69.387151 1.733717 BFGS: 9735 13:14:47 -69.362003 1.548657 BFGS: 9736 13:14:47 -69.393213 1.531475 BFGS: 9737 13:14:47 -69.200723 4.076624 BFGS: 9738 13:14:48 -69.387151 1.733750 BFGS: 9739 13:14:48 -69.361992 1.548675 BFGS: 9740 13:14:48 -69.393207 1.531460 BFGS: 9741 13:14:49 -69.200649 4.076916 BFGS: 9742 13:14:49 -69.387151 1.733783 BFGS: 9743 13:14:49 -69.361980 1.548693 BFGS: 9744 13:14:50 -69.393201 1.531444 BFGS: 9745 13:14:50 -69.200575 4.077208 BFGS: 9746 13:14:50 -69.387151 1.733817 BFGS: 9747 13:14:51 -69.361968 1.548711 BFGS: 9748 13:14:51 -69.393195 1.531429 BFGS: 9749 13:14:51 -69.200500 4.077500 BFGS: 9750 13:14:52 -69.387151 1.733850 BFGS: 9751 13:14:52 -69.361956 1.548729 BFGS: 9752 13:14:52 -69.393189 1.531414 BFGS: 9753 13:14:53 -69.200426 4.077791 BFGS: 9754 13:14:53 -69.387151 1.733883 BFGS: 9755 13:14:53 -69.361945 1.548748 BFGS: 9756 13:14:54 -69.393183 1.531398 BFGS: 9757 13:14:54 -69.200352 4.078082 BFGS: 9758 13:14:54 -69.387151 1.733916 BFGS: 9759 13:14:55 -69.361933 1.548766 BFGS: 9760 13:14:55 -69.393178 1.531383 BFGS: 9761 13:14:56 -69.200278 4.078373 BFGS: 9762 13:14:56 -69.387151 1.733949 BFGS: 9763 13:14:56 -69.361921 1.548784 BFGS: 9764 13:14:57 -69.393172 1.531368 BFGS: 9765 13:14:57 -69.200204 4.078663 BFGS: 9766 13:14:57 -69.387151 1.733982 BFGS: 9767 13:14:58 -69.361909 1.548802 BFGS: 9768 13:14:58 -69.393166 1.531352 BFGS: 9769 13:14:58 -69.200130 4.078953 BFGS: 9770 13:14:59 -69.387151 1.734015 BFGS: 9771 13:14:59 -69.361898 1.548821 BFGS: 9772 13:14:59 -69.393160 1.531337 BFGS: 9773 13:15:00 -69.200056 4.079243 BFGS: 9774 13:15:00 -69.387151 1.734048 BFGS: 9775 13:15:00 -69.361886 1.548839 BFGS: 9776 13:15:01 -69.393154 1.531322 BFGS: 9777 13:15:01 -69.199981 4.079532 BFGS: 9778 13:15:01 -69.387150 1.734080 BFGS: 9779 13:15:02 -69.361874 1.548857 BFGS: 9780 13:15:02 -69.393148 1.531306 BFGS: 9781 13:15:02 -69.199907 4.079821 BFGS: 9782 13:15:03 -69.387150 1.734113 BFGS: 9783 13:15:03 -69.361862 1.548876 BFGS: 9784 13:15:03 -69.393142 1.531291 BFGS: 9785 13:15:04 -69.199833 4.080110 BFGS: 9786 13:15:04 -69.387150 1.734146 BFGS: 9787 13:15:04 -69.361851 1.548894 BFGS: 9788 13:15:05 -69.393136 1.531276 BFGS: 9789 13:15:05 -69.199758 4.080398 BFGS: 9790 13:15:05 -69.387150 1.734179 BFGS: 9791 13:15:06 -69.361839 1.548913 BFGS: 9792 13:15:06 -69.393130 1.531261 BFGS: 9793 13:15:07 -69.199684 4.080686 BFGS: 9794 13:15:07 -69.387150 1.734211 BFGS: 9795 13:15:07 -69.361827 1.548932 BFGS: 9796 13:15:08 -69.393124 1.531245 BFGS: 9797 13:15:08 -69.199610 4.080974 BFGS: 9798 13:15:08 -69.387150 1.734244 BFGS: 9799 13:15:09 -69.361815 1.548950 BFGS: 9800 13:15:09 -69.393119 1.531230 BFGS: 9801 13:15:09 -69.199535 4.081262 BFGS: 9802 13:15:10 -69.387150 1.734277 BFGS: 9803 13:15:10 -69.361803 1.548969 BFGS: 9804 13:15:10 -69.393113 1.531215 BFGS: 9805 13:15:11 -69.199461 4.081549 BFGS: 9806 13:15:11 -69.387150 1.734309 BFGS: 9807 13:15:11 -69.361791 1.548988 BFGS: 9808 13:15:12 -69.393107 1.531200 BFGS: 9809 13:15:12 -69.199387 4.081836 BFGS: 9810 13:15:12 -69.387150 1.734342 BFGS: 9811 13:15:13 -69.361779 1.549006 BFGS: 9812 13:15:13 -69.393101 1.531184 BFGS: 9813 13:15:13 -69.199312 4.082123 BFGS: 9814 13:15:14 -69.387150 1.734374 BFGS: 9815 13:15:14 -69.361768 1.549025 BFGS: 9816 13:15:14 -69.393095 1.531169 BFGS: 9817 13:15:15 -69.199238 4.082409 BFGS: 9818 13:15:15 -69.387150 1.734407 BFGS: 9819 13:15:16 -69.361756 1.549044 BFGS: 9820 13:15:16 -69.393089 1.531154 BFGS: 9821 13:15:16 -69.199163 4.082695 BFGS: 9822 13:15:17 -69.387150 1.734439 BFGS: 9823 13:15:17 -69.361744 1.549063 BFGS: 9824 13:15:17 -69.393083 1.531139 BFGS: 9825 13:15:18 -69.199089 4.082980 BFGS: 9826 13:15:18 -69.387150 1.734471 BFGS: 9827 13:15:18 -69.361732 1.549082 BFGS: 9828 13:15:19 -69.393077 1.531123 BFGS: 9829 13:15:19 -69.199014 4.083266 BFGS: 9830 13:15:19 -69.387150 1.734504 BFGS: 9831 13:15:20 -69.361720 1.549101 BFGS: 9832 13:15:20 -69.393071 1.531108 BFGS: 9833 13:15:21 -69.198940 4.083551 BFGS: 9834 13:15:21 -69.387149 1.734536 BFGS: 9835 13:15:21 -69.361708 1.549120 BFGS: 9836 13:15:22 -69.393065 1.531093 BFGS: 9837 13:15:22 -69.198865 4.083836 BFGS: 9838 13:15:22 -69.387149 1.734568 BFGS: 9839 13:15:23 -69.361696 1.549139 BFGS: 9840 13:15:23 -69.393059 1.531078 BFGS: 9841 13:15:23 -69.198791 4.084120 BFGS: 9842 13:15:24 -69.387149 1.734600 BFGS: 9843 13:15:24 -69.361684 1.549158 BFGS: 9844 13:15:24 -69.393053 1.531062 BFGS: 9845 13:15:25 -69.198716 4.084404 BFGS: 9846 13:15:25 -69.387149 1.734633 BFGS: 9847 13:15:26 -69.361672 1.549177 BFGS: 9848 13:15:26 -69.393047 1.531047 BFGS: 9849 13:15:26 -69.198641 4.084688 BFGS: 9850 13:15:27 -69.387149 1.734665 BFGS: 9851 13:15:27 -69.361660 1.549196 BFGS: 9852 13:15:27 -69.393041 1.531032 BFGS: 9853 13:15:28 -69.198567 4.084971 BFGS: 9854 13:15:28 -69.387149 1.734697 BFGS: 9855 13:15:28 -69.361648 1.549215 BFGS: 9856 13:15:29 -69.393035 1.531017 BFGS: 9857 13:15:29 -69.198492 4.085254 BFGS: 9858 13:15:29 -69.387149 1.734729 BFGS: 9859 13:15:30 -69.361636 1.549235 BFGS: 9860 13:15:30 -69.393029 1.531002 BFGS: 9861 13:15:30 -69.198417 4.085537 BFGS: 9862 13:15:31 -69.387149 1.734761 BFGS: 9863 13:15:31 -69.361624 1.549254 BFGS: 9864 13:15:31 -69.393023 1.530987 BFGS: 9865 13:15:32 -69.198343 4.085820 BFGS: 9866 13:15:32 -69.387149 1.734793 BFGS: 9867 13:15:33 -69.361612 1.549273 BFGS: 9868 13:15:33 -69.393017 1.530971 BFGS: 9869 13:15:33 -69.198268 4.086102 BFGS: 9870 13:15:34 -69.387149 1.734825 BFGS: 9871 13:15:34 -69.361600 1.549293 BFGS: 9872 13:15:34 -69.393011 1.530956 BFGS: 9873 13:15:35 -69.198193 4.086384 BFGS: 9874 13:15:35 -69.387149 1.734857 BFGS: 9875 13:15:35 -69.361588 1.549312 BFGS: 9876 13:15:36 -69.393005 1.530941 BFGS: 9877 13:15:36 -69.198118 4.086665 BFGS: 9878 13:15:36 -69.387149 1.734888 BFGS: 9879 13:15:37 -69.361576 1.549332 BFGS: 9880 13:15:37 -69.392999 1.530926 BFGS: 9881 13:15:37 -69.198043 4.086947 BFGS: 9882 13:15:38 -69.387149 1.734920 BFGS: 9883 13:15:38 -69.361564 1.549351 BFGS: 9884 13:15:39 -69.392993 1.530911 BFGS: 9885 13:15:39 -69.197969 4.087228 BFGS: 9886 13:15:39 -69.387149 1.734952 BFGS: 9887 13:15:40 -69.361552 1.549371 BFGS: 9888 13:15:40 -69.392987 1.530896 BFGS: 9889 13:15:40 -69.197894 4.087508 BFGS: 9890 13:15:41 -69.387148 1.734984 BFGS: 9891 13:15:41 -69.361540 1.549390 BFGS: 9892 13:15:41 -69.392981 1.530881 BFGS: 9893 13:15:42 -69.197819 4.087789 BFGS: 9894 13:15:42 -69.387148 1.735015 BFGS: 9895 13:15:42 -69.361528 1.549410 BFGS: 9896 13:15:43 -69.392975 1.530865 BFGS: 9897 13:15:43 -69.197744 4.088069 BFGS: 9898 13:15:43 -69.387148 1.735047 BFGS: 9899 13:15:44 -69.361515 1.549430 BFGS: 9900 13:15:44 -69.392969 1.530850 BFGS: 9901 13:15:45 -69.197669 4.088348 BFGS: 9902 13:15:45 -69.387148 1.735079 BFGS: 9903 13:15:45 -69.361503 1.549449 BFGS: 9904 13:15:46 -69.392963 1.530835 BFGS: 9905 13:15:46 -69.197594 4.088628 BFGS: 9906 13:15:46 -69.387148 1.735110 BFGS: 9907 13:15:47 -69.361491 1.549469 BFGS: 9908 13:15:47 -69.392957 1.530820 BFGS: 9909 13:15:47 -69.197519 4.088907 BFGS: 9910 13:15:48 -69.387148 1.735142 BFGS: 9911 13:15:48 -69.361479 1.549489 BFGS: 9912 13:15:48 -69.392950 1.530805 BFGS: 9913 13:15:49 -69.197444 4.089185 BFGS: 9914 13:15:49 -69.387148 1.735173 BFGS: 9915 13:15:49 -69.361467 1.549509 BFGS: 9916 13:15:50 -69.392944 1.530790 BFGS: 9917 13:15:50 -69.197369 4.089464 BFGS: 9918 13:15:51 -69.387148 1.735205 BFGS: 9919 13:15:51 -69.361455 1.549529 BFGS: 9920 13:15:51 -69.392938 1.530775 BFGS: 9921 13:15:52 -69.197294 4.089742 BFGS: 9922 13:15:52 -69.387148 1.735236 BFGS: 9923 13:15:52 -69.361443 1.549549 BFGS: 9924 13:15:53 -69.392932 1.530760 BFGS: 9925 13:15:53 -69.197219 4.090020 BFGS: 9926 13:15:53 -69.387148 1.735268 BFGS: 9927 13:15:54 -69.361430 1.549569 BFGS: 9928 13:15:54 -69.392926 1.530745 BFGS: 9929 13:15:55 -69.197144 4.090297 BFGS: 9930 13:15:55 -69.387148 1.735299 BFGS: 9931 13:15:55 -69.361418 1.549589 BFGS: 9932 13:15:56 -69.392920 1.530730 BFGS: 9933 13:15:56 -69.197069 4.090574 BFGS: 9934 13:15:56 -69.387148 1.735330 BFGS: 9935 13:15:57 -69.361406 1.549609 BFGS: 9936 13:15:57 -69.392914 1.530715 BFGS: 9937 13:15:57 -69.196994 4.090851 BFGS: 9938 13:15:58 -69.387148 1.735361 BFGS: 9939 13:15:58 -69.361394 1.549629 BFGS: 9940 13:15:59 -69.392908 1.530700 BFGS: 9941 13:15:59 -69.196919 4.091128 BFGS: 9942 13:15:59 -69.387148 1.735393 BFGS: 9943 13:16:00 -69.361382 1.549649 BFGS: 9944 13:16:00 -69.392902 1.530685 BFGS: 9945 13:16:00 -69.196844 4.091404 BFGS: 9946 13:16:01 -69.387148 1.735424 BFGS: 9947 13:16:01 -69.361369 1.549669 BFGS: 9948 13:16:01 -69.392896 1.530670 BFGS: 9949 13:16:02 -69.196768 4.091680 BFGS: 9950 13:16:02 -69.387147 1.735455 BFGS: 9951 13:16:02 -69.361357 1.549690 BFGS: 9952 13:16:03 -69.392889 1.530655 BFGS: 9953 13:16:03 -69.196693 4.091955 BFGS: 9954 13:16:03 -69.387147 1.735486 BFGS: 9955 13:16:04 -69.361345 1.549710 BFGS: 9956 13:16:04 -69.392883 1.530640 BFGS: 9957 13:16:05 -69.196618 4.092230 BFGS: 9958 13:16:05 -69.387147 1.735517 BFGS: 9959 13:16:05 -69.361333 1.549730 BFGS: 9960 13:16:06 -69.392877 1.530625 BFGS: 9961 13:16:06 -69.196543 4.092505 BFGS: 9962 13:16:06 -69.387147 1.735548 BFGS: 9963 13:16:07 -69.361320 1.549751 BFGS: 9964 13:16:07 -69.392871 1.530610 BFGS: 9965 13:16:07 -69.196468 4.092780 BFGS: 9966 13:16:08 -69.387147 1.735579 BFGS: 9967 13:16:08 -69.361308 1.549771 BFGS: 9968 13:16:09 -69.392865 1.530595 BFGS: 9969 13:16:09 -69.196392 4.093054 BFGS: 9970 13:16:09 -69.387147 1.735610 BFGS: 9971 13:16:10 -69.361296 1.549792 BFGS: 9972 13:16:10 -69.392859 1.530580 BFGS: 9973 13:16:10 -69.196317 4.093328 BFGS: 9974 13:16:11 -69.387147 1.735641 BFGS: 9975 13:16:11 -69.361283 1.549812 BFGS: 9976 13:16:11 -69.392853 1.530565 BFGS: 9977 13:16:12 -69.196242 4.093602 BFGS: 9978 13:16:12 -69.387147 1.735672 BFGS: 9979 13:16:12 -69.361271 1.549833 BFGS: 9980 13:16:13 -69.392846 1.530550 BFGS: 9981 13:16:13 -69.196166 4.093875 BFGS: 9982 13:16:14 -69.387147 1.735703 BFGS: 9983 13:16:14 -69.361259 1.549854 BFGS: 9984 13:16:14 -69.392840 1.530535 BFGS: 9985 13:16:15 -69.196091 4.094148 BFGS: 9986 13:16:15 -69.387147 1.735734 BFGS: 9987 13:16:15 -69.361246 1.549874 BFGS: 9988 13:16:16 -69.392834 1.530520 BFGS: 9989 13:16:16 -69.196015 4.094421 BFGS: 9990 13:16:16 -69.387147 1.735764 BFGS: 9991 13:16:17 -69.361234 1.549895 BFGS: 9992 13:16:17 -69.392828 1.530505 BFGS: 9993 13:16:17 -69.195940 4.094693 BFGS: 9994 13:16:18 -69.387147 1.735795 BFGS: 9995 13:16:18 -69.361222 1.549916 BFGS: 9996 13:16:19 -69.392822 1.530490 BFGS: 9997 13:16:19 -69.195865 4.094965 BFGS: 9998 13:16:19 -69.387147 1.735826 BFGS: 9999 13:16:20 -69.361209 1.549937 BFGS: 10000 13:16:20 -69.392816 1.530475 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.606867753218785 eV/Angstrom Maximum stress component: 0.12815421430326077 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.89731770e-31 1.50608110e-29 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.24894468e-30 5.00000000e-01 2.50000000e-01] [8.01948954e-01 2.50000000e-01 1.25000000e-01] [1.98051046e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 1.98051046e-01 8.75000000e-01] [7.50000000e-01 8.01948954e-01 8.75000000e-01] [6.98051046e-01 2.50000000e-01 6.25000000e-01] [3.01948954e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 6.98051046e-01 3.75000000e-01] [2.50000000e-01 3.01948954e-01 3.75000000e-01]] cellpar = Cell([[3.7768790603408076, 3.454714639301613e-35, 1.1986887005819713e-36], [2.0439956109454154e-35, 3.776879060340806, -3.0236054251430634e-16], [-6.713139068880955e-36, -5.30894303103789e-16, 6.616564522297415]]) forces = [[ 5.95886447e-30 -1.25640528e-45 1.56586472e-29] [ 5.95886447e-30 -3.35041408e-45 4.17563926e-29] [ 5.95886447e-30 1.00512423e-44 -1.25269178e-28] [ 5.95886447e-30 -5.02562113e-45 6.26345889e-29] [-1.60686775e+00 -4.02223499e-29 -1.56586477e-29] [ 1.60686775e+00 7.15063883e-29 -5.21954903e-29] [ 2.38354666e-29 1.60686775e+00 -1.28638857e-16] [-8.69614987e-36 -1.60686775e+00 1.28638857e-16] [ 1.60686775e+00 -1.19177142e-29 -6.26345884e-29] [-1.60686775e+00 -6.55475239e-29 -2.08781968e-29] [ 2.38354666e-29 1.60686775e+00 -1.28638857e-16] [-2.38354666e-29 -1.60686775e+00 1.28638857e-16]] stress = [-1.28154214e-01 -1.28154214e-01 -1.15738950e-01 -4.13813589e-17 2.30364305e-37 8.53284970e-53] energy per atom = -5.675268228752189 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0