element(s): ['C', 'H', 'O'] AFLOW prototype label: AB3C3_mP28_14_e_3e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1854', '0.79756624', '2.7941721', '119.4183', '0.0061710198', '0.067426981', '0.95103208', '0.78821568', '0.02597956', '0.78430239', '0.49668533', '0.72237993', '0.8415634', '0.25118796', '0.51283375', '0.85678433', '0.8027077', '0.94075202', '0.86214651', '0.19422499', '0.26657962', '0.96050157', '0.28742869', '0.6442878', '0.80720545'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.10410686 0.06742698 0.05513894] [0.2196109 0.02597956 0.00391329] [0.81355853 0.72237993 0.65512193] [0.5376193 0.51283375 0.39440363] [0.07841468 0.94075202 0.94056119] [0.27322185 0.26657962 0.23372342] [0.67301779 0.6442878 0.48022324]] spacegroup = 14 cell = [[12.7676, 0, 0], [0, 4.1357, 0], [-11.98317429543, 0, 5.1257242771479]] ========================================= Step Time Energy fmax BFGS: 0 13:15:20 -108.865891 44.870331 BFGS: 1 13:15:20 -119.883518 14.242757 BFGS: 2 13:15:21 -120.012586 18.014133 BFGS: 3 13:15:22 -121.427780 5.871251 BFGS: 4 13:15:22 -122.738749 1.994335 BFGS: 5 13:15:23 -123.655941 3.117097 BFGS: 6 13:15:23 -124.653665 4.935195 BFGS: 7 13:15:24 -124.981368 6.751906 BFGS: 8 13:15:24 -125.240413 5.876045 BFGS: 9 13:15:25 -125.517976 4.967761 BFGS: 10 13:15:25 -125.909124 3.630281 BFGS: 11 13:15:26 -126.240805 2.006758 BFGS: 12 13:15:26 -126.524486 2.031870 BFGS: 13 13:15:27 -126.736486 1.528007 BFGS: 14 13:15:27 -126.809330 0.769898 BFGS: 15 13:15:28 -126.879379 0.788501 BFGS: 16 13:15:29 -126.912477 0.985168 BFGS: 17 13:15:29 -126.941783 0.775587 BFGS: 18 13:15:30 -126.957651 0.359313 BFGS: 19 13:15:30 -126.968795 0.372798 BFGS: 20 13:15:31 -126.981069 0.541819 BFGS: 21 13:15:31 -126.994629 0.625421 BFGS: 22 13:15:32 -127.020973 0.531204 BFGS: 23 13:15:33 -127.033410 0.242943 BFGS: 24 13:15:34 -127.044727 0.328656 BFGS: 25 13:15:35 -127.054142 0.335452 BFGS: 26 13:15:35 -127.060823 0.236590 BFGS: 27 13:15:36 -127.067125 0.184548 BFGS: 28 13:15:37 -127.075073 0.179155 BFGS: 29 13:15:37 -127.080088 0.241356 BFGS: 30 13:15:38 -127.087078 0.251487 BFGS: 31 13:15:38 -127.096345 0.159244 BFGS: 32 13:15:39 -127.103376 0.199306 BFGS: 33 13:15:39 -127.122912 0.363988 BFGS: 34 13:15:40 -127.132204 0.441501 BFGS: 35 13:15:40 -127.142653 0.486457 BFGS: 36 13:15:41 -127.153926 0.490877 BFGS: 37 13:15:41 -127.165174 0.470652 BFGS: 38 13:15:42 -127.176431 0.433620 BFGS: 39 13:15:42 -127.198397 0.399400 BFGS: 40 13:15:42 -127.208881 0.365484 BFGS: 41 13:15:43 -127.219613 0.341188 BFGS: 42 13:15:44 -127.230206 0.330175 BFGS: 43 13:15:45 -127.240651 0.316922 BFGS: 44 13:15:45 -127.241329 0.302051 BFGS: 45 13:15:46 -127.251787 0.286378 BFGS: 46 13:15:47 -127.261894 0.268358 BFGS: 47 13:15:47 -127.286199 0.251588 BFGS: 48 13:15:48 -127.298047 0.234882 BFGS: 49 13:15:48 -127.318046 0.224237 BFGS: 50 13:15:49 -127.329997 0.208247 BFGS: 51 13:15:49 -127.339546 0.204014 BFGS: 52 13:15:50 -127.383011 0.223725 BFGS: 53 13:15:51 -127.395808 0.216926 BFGS: 54 13:15:52 -127.406869 0.210048 BFGS: 55 13:15:53 -127.426086 0.209892 BFGS: 56 13:15:54 -127.438612 0.215948 BFGS: 57 13:15:55 -127.448476 0.226739 BFGS: 58 13:15:55 -127.457978 0.232386 BFGS: 59 13:15:56 -127.467061 0.234391 BFGS: 60 13:15:57 -127.483183 0.230187 BFGS: 61 13:15:57 -127.496277 0.220593 BFGS: 62 13:15:58 -127.503556 0.207340 BFGS: 63 13:15:59 -127.510343 0.191177 BFGS: 64 13:15:59 -127.516576 0.172094 BFGS: 65 13:16:00 -127.522240 0.149550 BFGS: 66 13:16:01 -127.527372 0.125495 BFGS: 67 13:16:01 -127.532037 0.112368 BFGS: 68 13:16:02 -127.543109 0.098079 BFGS: 69 13:16:02 -127.548982 0.097482 BFGS: 70 13:16:03 -127.559179 0.103216 BFGS: 71 13:16:04 -127.564095 0.109579 BFGS: 72 13:16:04 -127.568277 0.116112 BFGS: 73 13:16:05 -127.572835 0.122469 BFGS: 74 13:16:06 -127.577874 0.128421 BFGS: 75 13:16:06 -127.586585 0.140319 BFGS: 76 13:16:07 -127.597173 0.159713 BFGS: 77 13:16:07 -127.611493 0.173277 BFGS: 78 13:16:08 -127.623473 0.186499 BFGS: 79 13:16:08 -127.630974 0.199753 BFGS: 80 13:16:09 -127.639155 0.206895 BFGS: 81 13:16:10 -127.647982 0.212185 BFGS: 82 13:16:10 -127.665441 0.216285 BFGS: 83 13:16:11 -127.676047 0.218227 BFGS: 84 13:16:12 -127.686864 0.221515 BFGS: 85 13:16:12 -127.707006 0.246015 BFGS: 86 13:16:13 -127.722133 0.279135 BFGS: 87 13:16:13 -127.745455 0.316835 BFGS: 88 13:16:14 -127.769540 0.349039 BFGS: 89 13:16:14 -127.796213 0.393308 BFGS: 90 13:16:15 -127.800708 0.434954 BFGS: 91 13:16:16 -127.869925 0.620861 BFGS: 92 13:16:16 -127.921412 0.728841 BFGS: 93 13:16:17 -127.964695 0.851030 BFGS: 94 13:16:17 -127.988782 0.666097 BFGS: 95 13:16:18 -128.007415 0.484832 BFGS: 96 13:16:18 -128.030255 0.501350 BFGS: 97 13:16:19 -128.045631 0.218292 BFGS: 98 13:16:19 -128.056020 0.218170 BFGS: 99 13:16:20 -128.064855 0.223641 BFGS: 100 13:16:21 -128.084569 0.386848 BFGS: 101 13:16:21 -128.097700 0.472033 BFGS: 102 13:16:22 -128.110023 0.596422 BFGS: 103 13:16:22 -128.121850 0.634293 BFGS: 104 13:16:23 -128.130064 0.623718 BFGS: 105 13:16:23 -128.140068 0.567454 BFGS: 106 13:16:24 -128.148610 0.479268 BFGS: 107 13:16:24 -128.144044 0.375991 BFGS: 108 13:16:25 -128.144002 0.240714 BFGS: 109 13:16:25 -128.153748 0.156464 BFGS: 110 13:16:26 -128.158701 0.152826 BFGS: 111 13:16:27 -128.162162 0.172040 BFGS: 112 13:16:27 -128.177475 0.488457 BFGS: 113 13:16:28 -128.193867 0.445183 BFGS: 114 13:16:28 -128.203799 0.494278 BFGS: 115 13:16:29 -128.216630 0.495420 BFGS: 116 13:16:30 -128.231511 0.442172 BFGS: 117 13:16:30 -128.248334 0.326442 BFGS: 118 13:16:31 -128.261489 0.244073 BFGS: 119 13:16:31 -128.266446 0.279170 BFGS: 120 13:16:32 -128.274605 0.293996 BFGS: 121 13:16:32 -128.274460 0.295285 BFGS: 122 13:16:33 -128.278549 0.295683 BFGS: 123 13:16:33 -128.288716 0.288681 BFGS: 124 13:16:34 -128.291389 0.305250 BFGS: 125 13:16:35 -128.302417 0.320004 BFGS: 126 13:16:35 -128.313497 0.334223 BFGS: 127 13:16:36 -128.325008 0.337895 BFGS: 128 13:16:36 -128.336372 0.340562 BFGS: 129 13:16:37 -128.350943 0.334592 BFGS: 130 13:16:37 -128.365610 0.331120 BFGS: 131 13:16:38 -128.368488 0.322438 BFGS: 132 13:16:39 -128.379328 0.311122 BFGS: 133 13:16:39 -128.390027 0.294769 BFGS: 134 13:16:40 -128.408938 0.281734 BFGS: 135 13:16:40 -128.419575 0.253491 BFGS: 136 13:16:41 -128.438788 0.251432 BFGS: 137 13:16:41 -128.451858 0.222233 BFGS: 138 13:16:42 -128.459591 0.213955 BFGS: 139 13:16:42 -128.469707 0.187076 BFGS: 140 13:16:43 -128.476318 0.180323 BFGS: 141 13:16:43 -128.482697 0.152134 BFGS: 142 13:16:44 -128.488383 0.163240 BFGS: 143 13:16:45 -128.493827 0.140867 BFGS: 144 13:16:45 -128.491532 0.147560 BFGS: 145 13:16:46 -128.494030 0.122036 BFGS: 146 13:16:46 -128.504528 0.131840 BFGS: 147 13:16:47 -128.502587 0.114893 BFGS: 148 13:16:48 -128.509199 0.111767 BFGS: 149 13:16:49 -128.522251 0.135778 BFGS: 150 13:16:49 -128.525950 0.147827 BFGS: 151 13:16:50 -128.531602 0.172909 BFGS: 152 13:16:50 -128.535851 0.205745 BFGS: 153 13:16:51 -128.537351 0.212553 BFGS: 154 13:16:51 -128.541350 0.223043 BFGS: 155 13:16:52 -128.545214 0.210206 BFGS: 156 13:16:53 -128.549623 0.215674 BFGS: 157 13:16:53 -128.557111 0.131604 BFGS: 158 13:16:54 -128.563461 0.309514 BFGS: 159 13:16:54 -128.554563 0.105426 BFGS: 160 13:16:55 -128.557764 0.098436 BFGS: 161 13:16:55 -128.562190 0.097813 BFGS: 162 13:16:56 -128.564118 0.098427 BFGS: 163 13:16:56 -128.566376 0.048738 BFGS: 164 13:16:57 -128.574532 0.095641 BFGS: 165 13:16:57 -128.575780 0.047329 BFGS: 166 13:16:58 -128.576450 0.062224 BFGS: 167 13:16:58 -128.574957 0.059716 BFGS: 168 13:16:59 -128.575721 0.054894 BFGS: 169 13:16:59 -128.576277 0.055189 BFGS: 170 13:17:00 -128.576857 0.055921 BFGS: 171 13:17:00 -128.577665 0.057006 BFGS: 172 13:17:01 -128.579757 0.075475 BFGS: 173 13:17:01 -128.581231 0.069758 BFGS: 174 13:17:02 -128.595541 0.070467 BFGS: 175 13:17:02 -128.596893 0.064642 BFGS: 176 13:17:03 -128.598339 0.057441 BFGS: 177 13:17:03 -128.599163 0.073961 BFGS: 178 13:17:04 -128.600069 0.080250 BFGS: 179 13:17:04 -128.600538 0.089438 BFGS: 180 13:17:05 -128.599840 0.088921 BFGS: 181 13:17:05 -128.600849 0.064343 BFGS: 182 13:17:06 -128.601973 0.050568 BFGS: 183 13:17:06 -128.603119 0.112007 BFGS: 184 13:17:07 -128.605138 0.179171 BFGS: 185 13:17:07 -128.606829 0.239617 BFGS: 186 13:17:08 -128.605239 0.253724 BFGS: 187 13:17:08 -128.606992 0.262843 BFGS: 188 13:17:09 -128.608984 0.243630 BFGS: 189 13:17:10 -128.611328 0.231297 BFGS: 190 13:17:10 -128.615440 0.223102 BFGS: 191 13:17:11 -128.618083 0.217836 BFGS: 192 13:17:11 -128.620694 0.205481 BFGS: 193 13:17:12 -128.623246 0.204797 BFGS: 194 13:17:12 -128.629663 0.208741 BFGS: 195 13:17:13 -128.639150 0.205135 BFGS: 196 13:17:13 -128.641031 0.205357 BFGS: 197 13:17:14 -128.643117 0.205331 BFGS: 198 13:17:14 -128.645326 0.206131 BFGS: 199 13:17:15 -128.647586 0.208138 BFGS: 200 13:17:16 -128.659043 0.210545 BFGS: 201 13:17:16 -128.660969 0.212481 BFGS: 202 13:17:17 -128.663219 0.215553 BFGS: 203 13:17:17 -128.665365 0.220123 BFGS: 204 13:17:18 -128.667491 0.223396 BFGS: 205 13:17:18 -128.669710 0.228674 BFGS: 206 13:17:19 -128.674863 0.230145 BFGS: 207 13:17:19 -128.677138 0.238438 BFGS: 208 13:17:20 -128.679351 0.243281 BFGS: 209 13:17:20 -128.683627 0.249526 BFGS: 210 13:17:21 -128.685692 0.253755 BFGS: 211 13:17:21 -128.691572 0.260267 BFGS: 212 13:17:22 -128.693618 0.265271 BFGS: 213 13:17:23 -128.702747 0.271151 BFGS: 214 13:17:23 -128.699866 0.276671 BFGS: 215 13:17:24 -128.700644 0.284753 BFGS: 216 13:17:24 -128.702920 0.289174 BFGS: 217 13:17:25 -128.705273 0.295230 BFGS: 218 13:17:25 -128.707693 0.300486 BFGS: 219 13:17:26 -128.710024 0.305836 BFGS: 220 13:17:26 -128.714128 0.308641 BFGS: 221 13:17:27 -128.712993 0.313895 BFGS: 222 13:17:27 -128.715566 0.318096 BFGS: 223 13:17:28 -128.718201 0.322847 BFGS: 224 13:17:28 -128.720914 0.327518 BFGS: 225 13:17:29 -128.723699 0.331860 BFGS: 226 13:17:29 -128.723941 0.335908 BFGS: 227 13:17:30 -128.726872 0.339404 BFGS: 228 13:17:30 -128.729875 0.343486 BFGS: 229 13:17:31 -128.732957 0.347031 BFGS: 230 13:17:32 -128.742929 0.350105 BFGS: 231 13:17:32 -128.747182 0.352402 BFGS: 232 13:17:33 -128.750089 0.354129 BFGS: 233 13:17:33 -128.753128 0.356425 BFGS: 234 13:17:34 -128.756259 0.357442 BFGS: 235 13:17:34 -128.752247 0.358999 BFGS: 236 13:17:35 -128.755552 0.360344 BFGS: 237 13:17:35 -128.758930 0.361895 BFGS: 238 13:17:36 -128.753260 0.357690 BFGS: 239 13:17:36 -128.757643 0.359401 BFGS: 240 13:17:37 -128.758142 0.361233 BFGS: 241 13:17:37 -128.761611 0.359841 BFGS: 242 13:17:38 -128.765112 0.358253 BFGS: 243 13:17:38 -128.773765 0.356430 BFGS: 244 13:17:39 -128.777189 0.355335 BFGS: 245 13:17:39 -128.781934 0.351049 BFGS: 246 13:17:40 -128.785414 0.344884 BFGS: 247 13:17:40 -128.793358 0.341869 BFGS: 248 13:17:41 -128.796933 0.330684 BFGS: 249 13:17:41 -128.800592 0.328315 BFGS: 250 13:17:42 -128.804293 0.319177 BFGS: 251 13:17:42 -128.808091 0.314557 BFGS: 252 13:17:43 -128.811615 0.304188 BFGS: 253 13:17:43 -128.815559 0.297597 BFGS: 254 13:17:44 -128.819549 0.285523 BFGS: 255 13:17:44 -128.823610 0.276869 BFGS: 256 13:17:45 -128.827690 0.262704 BFGS: 257 13:17:45 -128.832354 0.251941 BFGS: 258 13:17:46 -128.836276 0.234227 BFGS: 259 13:17:46 -128.831869 0.222398 BFGS: 260 13:17:47 -128.835541 0.205028 BFGS: 261 13:17:47 -128.838624 0.183807 BFGS: 262 13:17:48 -128.841915 0.168871 BFGS: 263 13:17:48 -128.842615 0.132644 BFGS: 264 13:17:49 -128.842634 0.119345 BFGS: 265 13:17:49 -128.852697 0.055703 BFGS: 266 13:17:50 -128.853528 0.065954 BFGS: 267 13:17:50 -128.856928 0.065313 BFGS: 268 13:17:51 -128.857903 0.066197 BFGS: 269 13:17:51 -128.858621 0.064342 BFGS: 270 13:17:52 -128.859267 0.058472 BFGS: 271 13:17:52 -128.859828 0.049009 BFGS: 272 13:17:53 -128.860295 0.041028 BFGS: 273 13:17:53 -128.861025 0.045585 BFGS: 274 13:17:54 -128.861546 0.044941 BFGS: 275 13:17:54 -128.861984 0.038381 BFGS: 276 13:17:55 -128.865062 0.047291 BFGS: 277 13:17:55 -128.865897 0.063775 BFGS: 278 13:17:56 -128.875312 0.083648 BFGS: 279 13:17:56 -128.874438 0.102568 BFGS: 280 13:17:56 -128.876179 0.120330 BFGS: 281 13:17:57 -128.878667 0.142823 BFGS: 282 13:17:57 -128.887861 0.145841 BFGS: 283 13:17:58 -128.886273 0.127966 BFGS: 284 13:17:58 -128.887969 0.100473 BFGS: 285 13:17:59 -128.889799 0.078619 BFGS: 286 13:17:59 -128.891708 0.066421 BFGS: 287 13:18:00 -128.893502 0.060555 BFGS: 288 13:18:00 -128.894356 0.058571 BFGS: 289 13:18:01 -128.895614 0.055517 BFGS: 290 13:18:01 -128.896439 0.050234 BFGS: 291 13:18:01 -128.897073 0.039565 BFGS: 292 13:18:02 -128.897543 0.032823 BFGS: 293 13:18:02 -128.889674 0.033954 BFGS: 294 13:18:03 -128.885265 0.039625 BFGS: 295 13:18:03 -128.885711 0.040752 BFGS: 296 13:18:04 -128.886645 0.051579 BFGS: 297 13:18:04 -128.887358 0.074980 BFGS: 298 13:18:05 -128.884665 0.088299 BFGS: 299 13:18:05 -128.890596 0.112752 BFGS: 300 13:18:06 -128.892614 0.117604 BFGS: 301 13:18:06 -128.895945 0.107796 BFGS: 302 13:18:07 -128.900065 0.118502 BFGS: 303 13:18:07 -128.895639 0.122688 BFGS: 304 13:18:08 -128.902119 0.142727 BFGS: 305 13:18:08 -128.900181 0.145658 BFGS: 306 13:18:09 -128.904579 0.164366 BFGS: 307 13:18:09 -128.918026 0.152835 BFGS: 308 13:18:10 -128.921658 0.158317 BFGS: 309 13:18:10 -128.930787 0.144261 BFGS: 310 13:18:11 -128.934365 0.149138 BFGS: 311 13:18:11 -128.938036 0.156897 BFGS: 312 13:18:12 -128.934653 0.171918 BFGS: 313 13:18:12 -128.941953 0.189667 BFGS: 314 13:18:13 -128.944809 0.186936 BFGS: 315 13:18:13 -128.947486 0.188216 BFGS: 316 13:18:13 -128.957120 0.183276 BFGS: 317 13:18:14 -128.959292 0.171834 BFGS: 318 13:18:14 -128.968946 0.157934 BFGS: 319 13:18:15 -128.971113 0.153536 BFGS: 320 13:18:15 -128.976683 0.142091 BFGS: 321 13:18:16 -128.978282 0.144375 BFGS: 322 13:18:16 -128.978048 0.100318 BFGS: 323 13:18:17 -128.984878 0.114223 BFGS: 324 13:18:17 -128.986038 0.115047 BFGS: 325 13:18:18 -128.987311 0.107113 BFGS: 326 13:18:18 -128.988590 0.106437 BFGS: 327 13:18:19 -128.989910 0.102511 BFGS: 328 13:18:19 -128.991145 0.099354 BFGS: 329 13:18:20 -128.995385 0.090697 BFGS: 330 13:18:20 -128.996286 0.114081 BFGS: 331 13:18:21 -128.997574 0.082175 BFGS: 332 13:18:21 -128.998666 0.100881 BFGS: 333 13:18:22 -128.997387 0.093025 BFGS: 334 13:18:22 -128.996699 0.084715 BFGS: 335 13:18:23 -129.003066 0.076877 BFGS: 336 13:18:23 -129.003677 0.087407 BFGS: 337 13:18:24 -128.996600 0.071401 BFGS: 338 13:18:24 -128.997094 0.093896 BFGS: 339 13:18:25 -128.997648 0.080115 BFGS: 340 13:18:25 -128.998237 0.079543 BFGS: 341 13:18:25 -129.005437 0.056242 BFGS: 342 13:18:26 -129.004858 0.056372 BFGS: 343 13:18:26 -129.008130 0.048355 BFGS: 344 13:18:27 -129.008640 0.044069 BFGS: 345 13:18:27 -129.008712 0.034629 BFGS: 346 13:18:28 -129.009082 0.035419 BFGS: 347 13:18:29 -129.009606 0.054251 BFGS: 348 13:18:29 -129.015004 0.034994 BFGS: 349 13:18:30 -129.015402 0.038038 BFGS: 350 13:18:30 -129.017790 0.032862 BFGS: 351 13:18:31 -129.016995 0.032964 BFGS: 352 13:18:31 -129.017518 0.031621 BFGS: 353 13:18:32 -129.018157 0.037381 BFGS: 354 13:18:32 -129.018673 0.057882 BFGS: 355 13:18:33 -129.020758 0.069956 BFGS: 356 13:18:33 -129.021226 0.071393 BFGS: 357 13:18:34 -129.021556 0.059408 BFGS: 358 13:18:34 -129.019970 0.049293 BFGS: 359 13:18:35 -129.020161 0.037838 BFGS: 360 13:18:35 -129.020285 0.028328 BFGS: 361 13:18:36 -129.012856 0.027905 BFGS: 362 13:18:36 -129.012944 0.032926 BFGS: 363 13:18:37 -129.013085 0.030775 BFGS: 364 13:18:37 -129.013280 0.031218 BFGS: 365 13:18:38 -129.013319 0.032073 BFGS: 366 13:18:38 -129.013352 0.032709 BFGS: 367 13:18:38 -129.013376 0.033718 BFGS: 368 13:18:39 -129.013399 0.034669 BFGS: 369 13:18:39 -129.013431 0.035403 BFGS: 370 13:18:40 -129.013478 0.035397 BFGS: 371 13:18:40 -129.013548 0.034734 BFGS: 372 13:18:41 -129.021247 0.034025 BFGS: 373 13:18:41 -129.019268 0.092691 BFGS: 374 13:18:42 -129.016736 0.308256 BFGS: 375 13:18:42 -129.020280 0.034723 BFGS: 376 13:18:43 -129.020354 0.035840 BFGS: 377 13:18:43 -129.020494 0.034613 BFGS: 378 13:18:43 -129.020767 0.044660 BFGS: 379 13:18:44 -129.021192 0.067908 BFGS: 380 13:18:44 -129.023170 0.102625 BFGS: 381 13:18:45 -129.024059 0.145552 BFGS: 382 13:18:45 -129.029917 0.178356 BFGS: 383 13:18:46 -129.030774 0.191490 BFGS: 384 13:18:46 -129.031691 0.203338 BFGS: 385 13:18:47 -129.032621 0.208383 BFGS: 386 13:18:47 -129.033546 0.206152 BFGS: 387 13:18:48 -129.034449 0.198535 BFGS: 388 13:18:48 -129.035315 0.186028 BFGS: 389 13:18:49 -129.036221 0.169498 BFGS: 390 13:18:49 -129.036966 0.148803 BFGS: 391 13:18:50 -129.037626 0.124298 BFGS: 392 13:18:50 -129.038182 0.095930 BFGS: 393 13:18:50 -129.036248 0.063304 BFGS: 394 13:18:51 -129.036646 0.047755 BFGS: 395 13:18:51 -129.036887 0.019269 BFGS: 396 13:18:52 -129.037003 0.011883 BFGS: 397 13:18:52 -129.037122 0.010878 BFGS: 398 13:18:53 -129.037146 0.005075 BFGS: 399 13:18:53 -129.037160 0.005917 BFGS: 400 13:18:54 -129.037165 0.005854 BFGS: 401 13:18:54 -129.037185 0.007905 BFGS: 402 13:18:55 -129.037197 0.011514 BFGS: 403 13:18:55 -129.037224 0.014615 BFGS: 404 13:18:56 -129.037264 0.016519 BFGS: 405 13:18:56 -129.037354 0.021984 BFGS: 406 13:18:57 -129.037514 0.025587 BFGS: 407 13:18:57 -129.035832 0.023977 BFGS: 408 13:18:58 -129.036092 0.017078 BFGS: 409 13:18:58 -129.036282 0.016316 BFGS: 410 13:18:59 -129.036347 0.007725 BFGS: 411 13:18:59 -129.036366 0.002506 BFGS: 412 13:19:00 -129.036371 0.000972 BFGS: 413 13:19:00 -129.036372 0.000280 BFGS: 414 13:19:01 -129.036372 0.000139 BFGS: 415 13:19:01 -129.036373 0.000061 BFGS: 416 13:19:02 -129.036373 0.000036 BFGS: 417 13:19:02 -129.036373 0.000015 BFGS: 418 13:19:02 -129.036373 0.000006 BFGS: 419 13:19:03 -129.036373 0.000002 BFGS: 420 13:19:03 -129.036373 0.000001 BFGS: 421 13:19:04 -129.036373 0.000000 BFGS: 422 13:19:04 -129.036373 0.000000 BFGS: 423 13:19:05 -129.036373 0.000000 BFGS: 424 13:19:05 -129.036373 0.000000 BFGS: 425 13:19:06 -129.036373 0.000000 BFGS: 426 13:19:06 -129.036373 0.000000 BFGS: 427 13:19:07 -129.036373 0.000000 BFGS: 428 13:19:07 -129.036373 0.000000 BFGS: 429 13:19:08 -129.036373 0.000000 BFGS: 430 13:19:08 -129.036373 0.000000 BFGS: 431 13:19:09 -129.036373 0.000000 Minimization converged after 431 steps. Maximum force component: 8.563013053997951e-09 eV/Angstrom Maximum stress component: 2.6295344635560235e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.0980257 0.99252336 0.05042753] [0.9019743 0.49252336 0.44957247] [0.9019743 0.00747664 0.94957247] [0.0980257 0.50747664 0.55042753] [0.1763967 0.77107267 0.95236779] [0.8236033 0.27107267 0.54763221] [0.8236033 0.22892733 0.04763221] [0.1763967 0.72892733 0.45236779] [0.69233295 0.56862622 0.59363449] [0.30766705 0.06862622 0.90636551] [0.30766705 0.43137378 0.40636551] [0.69233295 0.93137378 0.09363449] [0.4843012 0.26079039 0.33332745] [0.5156988 0.76079039 0.16667255] [0.5156988 0.73920961 0.66667255] [0.4843012 0.23920961 0.83332745] [0.04462582 0.77826685 0.88913185] [0.95537418 0.27826685 0.61086815] [0.95537418 0.22173315 0.11086815] [0.04462582 0.72173315 0.38913185] [0.2932738 0.17819617 0.26132265] [0.7067262 0.67819617 0.23867735] [0.7067262 0.82180383 0.73867735] [0.2932738 0.32180383 0.76132265] [0.62053388 0.46105364 0.44686666] [0.37946612 0.96105364 0.05313334] [0.37946612 0.53894636 0.55313334] [0.62053388 0.03894636 0.94686666]] cellpar = Cell([[11.782764657911237, -1.1799362144130918e-17, 1.530231774630099], [-5.147537889897058e-18, 3.033119825139378, -2.923216504665884e-17], [-10.168160300991733, -2.908687415410534e-17, 4.203574404333864]]) forces = [[ 2.37105968e-09 -2.99231586e-10 2.04291688e-09] [-2.37105968e-09 -2.99231586e-10 -2.04291688e-09] [-2.37105968e-09 2.99231586e-10 -2.04291688e-09] [ 2.37105968e-09 2.99231586e-10 2.04291688e-09] [-1.39332066e-09 1.34041647e-10 -5.28711982e-10] [ 1.39332066e-09 1.34041647e-10 5.28711982e-10] [ 1.39332066e-09 -1.34041647e-10 5.28711982e-10] [-1.39332066e-09 -1.34041647e-10 -5.28711982e-10] [ 2.62783985e-09 4.83277429e-10 -2.99241669e-09] [-2.62783985e-09 4.83277429e-10 2.99241669e-09] [-2.62783985e-09 -4.83277429e-10 2.99241669e-09] [ 2.62783985e-09 -4.83277429e-10 -2.99241669e-09] [ 2.14723591e-09 -1.01322561e-09 -1.21317340e-09] [-2.14723591e-09 -1.01322561e-09 1.21317340e-09] [-2.14723591e-09 1.01322561e-09 1.21317340e-09] [ 2.14723591e-09 1.01322561e-09 -1.21317340e-09] [-5.74545113e-09 3.20492024e-09 3.07722960e-09] [ 5.74545113e-09 3.20492024e-09 -3.07722960e-09] [ 5.74545113e-09 -3.20492024e-09 -3.07722960e-09] [-5.74545113e-09 -3.20492024e-09 3.07722960e-09] [-2.58432489e-09 -4.40459660e-10 -2.99975899e-09] [ 2.58432489e-09 -4.40459660e-10 2.99975899e-09] [ 2.58432489e-09 4.40459660e-10 2.99975899e-09] [-2.58432489e-09 4.40459660e-10 -2.99975899e-09] [-8.56301305e-09 1.40151012e-09 4.44804054e-09] [ 8.56301305e-09 1.40151012e-09 -4.44804054e-09] [ 8.56301305e-09 -1.40151012e-09 -4.44804054e-09] [-8.56301305e-09 -1.40151012e-09 4.44804054e-09]] stress = [ 2.62953446e-10 1.07123560e-10 9.19314851e-11 -3.10462102e-28 -1.77112288e-10 4.39014336e-28] energy per atom = -4.547087482953918 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0