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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 13:15:18 -103.459781 44.700354 BFGS: 1 13:15:18 -114.432723 14.093147 BFGS: 2 13:15:18 -114.545232 17.993759 BFGS: 3 13:15:19 -116.000007 5.583169 BFGS: 4 13:15:19 -117.415198 2.343965 BFGS: 5 13:15:20 -118.535746 3.944407 BFGS: 6 13:15:20 -119.444639 6.653171 BFGS: 7 13:15:21 -121.001235 3.685957 BFGS: 8 13:15:21 -121.577126 3.093101 BFGS: 9 13:15:22 -121.700873 2.038139 BFGS: 10 13:15:22 -121.851230 0.706863 BFGS: 11 13:15:23 -121.941763 0.649701 BFGS: 12 13:15:23 -122.078002 0.936692 BFGS: 13 13:15:24 -122.185972 0.798848 BFGS: 14 13:15:24 -122.267305 0.761105 BFGS: 15 13:15:25 -122.340105 0.624506 BFGS: 16 13:15:25 -122.426011 0.551577 BFGS: 17 13:15:26 -122.517464 0.986595 BFGS: 18 13:15:26 -122.574937 0.898564 BFGS: 19 13:15:27 -122.598136 0.519966 BFGS: 20 13:15:27 -122.609605 0.183161 BFGS: 21 13:15:28 -122.622171 0.376286 BFGS: 22 13:15:28 -122.639796 0.796495 BFGS: 23 13:15:29 -122.663514 0.995865 BFGS: 24 13:15:29 -122.681310 0.679168 BFGS: 25 13:15:29 -122.694853 0.260127 BFGS: 26 13:15:30 -122.705323 0.268120 BFGS: 27 13:15:31 -122.715076 0.469360 BFGS: 28 13:15:31 -122.733509 0.579903 BFGS: 29 13:15:32 -122.746779 0.472704 BFGS: 30 13:15:33 -122.761828 0.336653 BFGS: 31 13:15:33 -122.775547 0.215875 BFGS: 32 13:15:34 -122.788068 0.249039 BFGS: 33 13:15:35 -122.799633 0.377334 BFGS: 34 13:15:35 -122.807846 0.406502 BFGS: 35 13:15:36 -122.816395 0.246152 BFGS: 36 13:15:37 -122.820371 0.099214 BFGS: 37 13:15:37 -122.823946 0.136218 BFGS: 38 13:15:38 -122.827121 0.245980 BFGS: 39 13:15:39 -122.831382 0.267979 BFGS: 40 13:15:40 -122.835621 0.186002 BFGS: 41 13:15:40 -122.839377 0.079599 BFGS: 42 13:15:41 -122.842130 0.140641 BFGS: 43 13:15:42 -122.844105 0.122905 BFGS: 44 13:15:43 -122.846118 0.081308 BFGS: 45 13:15:44 -122.848357 0.112338 BFGS: 46 13:15:44 -122.853511 0.233320 BFGS: 47 13:15:45 -122.859396 0.318496 BFGS: 48 13:15:46 -122.867344 0.305728 BFGS: 49 13:15:47 -122.871997 0.213451 BFGS: 50 13:15:48 -122.875558 0.087211 BFGS: 51 13:15:48 -122.877286 0.166110 BFGS: 52 13:15:49 -122.879643 0.230309 BFGS: 53 13:15:49 -122.881713 0.191548 BFGS: 54 13:15:50 -122.883895 0.101435 BFGS: 55 13:15:51 -122.881075 0.098230 BFGS: 56 13:15:51 -122.883388 0.207056 BFGS: 57 13:15:52 -122.887207 0.244228 BFGS: 58 13:15:53 -122.889095 0.210689 BFGS: 59 13:15:54 -122.890605 0.113548 BFGS: 60 13:15:54 -122.892513 0.093029 BFGS: 61 13:15:55 -122.894617 0.195686 BFGS: 62 13:15:56 -122.898513 0.295297 BFGS: 63 13:15:57 -122.901954 0.243497 BFGS: 64 13:15:58 -122.903516 0.103261 BFGS: 65 13:15:58 -122.904024 0.034978 BFGS: 66 13:15:59 -122.904385 0.055289 BFGS: 67 13:16:00 -122.905093 0.127640 BFGS: 68 13:16:00 -122.906384 0.209519 BFGS: 69 13:16:01 -122.908163 0.244418 BFGS: 70 13:16:02 -122.912182 0.174022 BFGS: 71 13:16:02 -122.912868 0.056604 BFGS: 72 13:16:03 -122.913065 0.033316 BFGS: 73 13:16:04 -122.913269 0.055487 BFGS: 74 13:16:04 -122.911079 0.116173 BFGS: 75 13:16:05 -122.911975 0.160149 BFGS: 76 13:16:05 -122.913713 0.167941 BFGS: 77 13:16:06 -122.915024 0.115261 BFGS: 78 13:16:07 -122.915627 0.042277 BFGS: 79 13:16:07 -122.918447 0.013631 BFGS: 80 13:16:08 -122.918487 0.013335 BFGS: 81 13:16:09 -122.918544 0.014067 BFGS: 82 13:16:10 -122.918628 0.018517 BFGS: 83 13:16:10 -122.918833 0.031350 BFGS: 84 13:16:11 -122.916535 0.045313 BFGS: 85 13:16:12 -122.917239 0.066560 BFGS: 86 13:16:12 -122.917955 0.060246 BFGS: 87 13:16:13 -122.918542 0.039301 BFGS: 88 13:16:14 -122.918917 0.016557 BFGS: 89 13:16:15 -122.918990 0.013758 BFGS: 90 13:16:15 -122.919026 0.014472 BFGS: 91 13:16:16 -122.919157 0.016771 BFGS: 92 13:16:17 -122.919369 0.027509 BFGS: 93 13:16:17 -122.919974 0.044972 BFGS: 94 13:16:18 -122.921200 0.074968 BFGS: 95 13:16:19 -122.922331 0.090276 BFGS: 96 13:16:19 -122.926135 0.098748 BFGS: 97 13:16:20 -122.927221 0.097656 BFGS: 98 13:16:20 -122.928331 0.093187 BFGS: 99 13:16:21 -122.929393 0.086927 BFGS: 100 13:16:22 -122.930376 0.079376 BFGS: 101 13:16:22 -122.931262 0.071198 BFGS: 102 13:16:23 -122.932043 0.062648 BFGS: 103 13:16:23 -122.932718 0.053910 BFGS: 104 13:16:24 -122.933284 0.045065 BFGS: 105 13:16:24 -122.933744 0.036159 BFGS: 106 13:16:25 -122.934098 0.027211 BFGS: 107 13:16:25 -122.934348 0.018232 BFGS: 108 13:16:26 -122.934496 0.016324 BFGS: 109 13:16:27 -122.934551 0.015448 BFGS: 110 13:16:27 -122.934562 0.015253 BFGS: 111 13:16:28 -122.934649 0.014199 BFGS: 112 13:16:28 -122.934789 0.020844 BFGS: 113 13:16:29 -122.935082 0.031286 BFGS: 114 13:16:29 -122.935460 0.045705 BFGS: 115 13:16:30 -122.935894 0.050536 BFGS: 116 13:16:30 -122.936396 0.061986 BFGS: 117 13:16:31 -122.936909 0.062834 BFGS: 118 13:16:31 -122.937480 0.071932 BFGS: 119 13:16:32 -122.938038 0.070640 BFGS: 120 13:16:32 -122.938652 0.074986 BFGS: 121 13:16:33 -122.939217 0.074238 BFGS: 122 13:16:33 -122.939844 0.063644 BFGS: 123 13:16:34 -122.940259 0.084318 BFGS: 124 13:16:34 -122.940678 0.048843 BFGS: 125 13:16:35 -122.940857 0.040241 BFGS: 126 13:16:35 -122.941035 0.026210 BFGS: 127 13:16:36 -122.941062 0.012578 BFGS: 128 13:16:36 -122.941093 0.012689 BFGS: 129 13:16:37 -122.941136 0.020104 BFGS: 130 13:16:37 -122.941190 0.022196 BFGS: 131 13:16:38 -122.941297 0.024971 BFGS: 132 13:16:38 -122.941449 0.025335 BFGS: 133 13:16:38 -122.941643 0.028561 BFGS: 134 13:16:39 -122.941866 0.031979 BFGS: 135 13:16:39 -122.942121 0.035905 BFGS: 136 13:16:40 -122.942392 0.038383 BFGS: 137 13:16:40 -122.942688 0.040475 BFGS: 138 13:16:41 -122.942983 0.041522 BFGS: 139 13:16:41 -122.943304 0.042147 BFGS: 140 13:16:42 -122.943598 0.042772 BFGS: 141 13:16:42 -122.943923 0.042400 BFGS: 142 13:16:42 -122.944221 0.042700 BFGS: 143 13:16:43 -122.944532 0.041940 BFGS: 144 13:16:43 -122.944827 0.041898 BFGS: 145 13:16:44 -122.945123 0.041138 BFGS: 146 13:16:44 -122.945405 0.041081 BFGS: 147 13:16:45 -122.945685 0.040479 BFGS: 148 13:16:45 -122.945948 0.040648 BFGS: 149 13:16:45 -122.946209 0.040242 BFGS: 150 13:16:46 -122.946454 0.040777 BFGS: 151 13:16:46 -122.946702 0.040746 BFGS: 152 13:16:46 -122.946935 0.041596 BFGS: 153 13:16:46 -122.947172 0.042182 BFGS: 154 13:16:46 -122.947402 0.043242 BFGS: 155 13:16:47 -122.947633 0.044519 BFGS: 156 13:16:47 -122.947864 0.050254 BFGS: 157 13:16:48 -122.948097 0.058019 BFGS: 158 13:16:48 -122.948331 0.065874 BFGS: 159 13:16:48 -122.948566 0.073595 BFGS: 160 13:16:49 -122.948802 0.081033 BFGS: 161 13:16:49 -122.949039 0.088119 BFGS: 162 13:16:50 -122.949276 0.094775 BFGS: 163 13:16:50 -122.949514 0.100990 BFGS: 164 13:16:51 -122.949752 0.106709 BFGS: 165 13:16:51 -122.949988 0.111953 BFGS: 166 13:16:52 -122.950224 0.116661 BFGS: 167 13:16:52 -122.950457 0.120883 BFGS: 168 13:16:52 -122.950688 0.124527 BFGS: 169 13:16:53 -122.950912 0.127692 BFGS: 170 13:16:53 -122.951135 0.130188 BFGS: 171 13:16:54 -122.951354 0.132223 BFGS: 172 13:16:54 -122.951565 0.133592 BFGS: 173 13:16:55 -122.951773 0.134258 BFGS: 174 13:16:55 -122.951966 0.134861 BFGS: 175 13:16:55 -122.952163 0.132823 BFGS: 176 13:16:56 -122.952331 0.134763 BFGS: 177 13:16:56 -122.952507 0.127490 BFGS: 178 13:16:57 -122.952656 0.132227 BFGS: 179 13:16:57 -122.952807 0.115378 BFGS: 180 13:16:57 -122.952936 0.130283 BFGS: 181 13:16:58 -122.953068 0.109631 BFGS: 182 13:16:58 -122.953207 0.109770 BFGS: 183 13:16:59 -122.953385 0.091582 BFGS: 184 13:16:59 -122.953659 0.091824 BFGS: 185 13:17:00 -122.954101 0.095529 BFGS: 186 13:17:00 -122.954771 0.159587 BFGS: 187 13:17:01 -122.955727 0.156269 BFGS: 188 13:17:01 -122.957261 0.225631 BFGS: 189 13:17:02 -122.958872 0.263363 BFGS: 190 13:17:02 -122.960485 0.278179 BFGS: 191 13:17:03 -122.961998 0.290258 BFGS: 192 13:17:04 -122.963187 0.299434 BFGS: 193 13:17:04 -122.964336 0.304932 BFGS: 194 13:17:04 -122.965394 0.308228 BFGS: 195 13:17:05 -122.966431 0.309985 BFGS: 196 13:17:05 -122.967427 0.310558 BFGS: 197 13:17:06 -122.968411 0.310167 BFGS: 198 13:17:06 -122.969368 0.309042 BFGS: 199 13:17:07 -122.970315 0.307188 BFGS: 200 13:17:07 -122.971239 0.304821 BFGS: 201 13:17:08 -122.972152 0.301833 BFGS: 202 13:17:08 -122.973044 0.298463 BFGS: 203 13:17:09 -122.973921 0.294500 BFGS: 204 13:17:09 -122.974777 0.290257 BFGS: 205 13:17:10 -122.975617 0.285377 BFGS: 206 13:17:10 -122.976433 0.280347 BFGS: 207 13:17:11 -122.977232 0.274523 BFGS: 208 13:17:11 -122.978007 0.268821 BFGS: 209 13:17:11 -122.978758 0.261938 BFGS: 210 13:17:12 -122.979489 0.255840 BFGS: 211 13:17:12 -122.980211 0.247133 BFGS: 212 13:17:13 -122.980908 0.242052 BFGS: 213 13:17:13 -122.981599 0.228841 BFGS: 214 13:17:14 -122.982277 0.230168 BFGS: 215 13:17:14 -122.982933 0.204015 BFGS: 216 13:17:15 -122.983619 0.217003 BFGS: 217 13:17:15 -122.984252 0.192439 BFGS: 218 13:17:16 -122.984985 0.188873 BFGS: 219 13:17:16 -122.985667 0.179997 BFGS: 220 13:17:17 -122.986618 0.150437 BFGS: 221 13:17:17 -122.987199 0.169866 BFGS: 222 13:17:17 -122.988195 0.134651 BFGS: 223 13:17:18 -122.988905 0.142703 BFGS: 224 13:17:18 -122.989829 0.141903 BFGS: 225 13:17:19 -122.990754 0.145601 BFGS: 226 13:17:19 -122.991801 0.146874 BFGS: 227 13:17:20 -122.992887 0.149509 BFGS: 228 13:17:20 -122.994055 0.152016 BFGS: 229 13:17:21 -122.995267 0.155003 BFGS: 230 13:17:21 -122.996507 0.164894 BFGS: 231 13:17:21 -122.997812 0.180140 BFGS: 232 13:17:22 -122.999036 0.233660 BFGS: 233 13:17:22 -123.001317 0.203616 BFGS: 234 13:17:23 -123.003766 0.189071 BFGS: 235 13:17:23 -123.006623 0.479234 BFGS: 236 13:17:24 -123.009950 0.628579 BFGS: 237 13:17:24 -123.012719 0.723700 BFGS: 238 13:17:25 -123.015628 0.801833 BFGS: 239 13:17:25 -123.018446 0.825034 BFGS: 240 13:17:26 -123.021396 0.843501 BFGS: 241 13:17:26 -123.021977 0.788224 BFGS: 242 13:17:26 -123.024772 0.748942 BFGS: 243 13:17:27 -123.027512 0.712228 BFGS: 244 13:17:27 -123.030121 0.636935 BFGS: 245 13:17:28 -123.032500 0.594660 BFGS: 246 13:17:28 -123.036746 0.549907 BFGS: 247 13:17:29 -123.036930 0.468311 BFGS: 248 13:17:29 -123.038883 0.430558 BFGS: 249 13:17:30 -123.040958 0.371418 BFGS: 250 13:17:30 -123.042921 0.324905 BFGS: 251 13:17:31 -123.044832 0.278804 BFGS: 252 13:17:31 -123.046550 0.232659 BFGS: 253 13:17:32 -123.048230 0.202117 BFGS: 254 13:17:32 -123.049654 0.158914 BFGS: 255 13:17:33 -123.051170 0.140709 BFGS: 256 13:17:33 -123.052398 0.137335 BFGS: 257 13:17:34 -123.053678 0.120616 BFGS: 258 13:17:34 -123.054755 0.124689 BFGS: 259 13:17:35 -123.055838 0.112536 BFGS: 260 13:17:35 -123.056695 0.121062 BFGS: 261 13:17:35 -123.057564 0.108411 BFGS: 262 13:17:36 -123.058205 0.115918 BFGS: 263 13:17:36 -123.058818 0.108921 BFGS: 264 13:17:37 -123.059320 0.105572 BFGS: 265 13:17:37 -123.059843 0.098367 BFGS: 266 13:17:38 -123.060482 0.081796 BFGS: 267 13:17:38 -123.061743 0.153923 BFGS: 268 13:17:39 -123.062546 0.093190 BFGS: 269 13:17:39 -123.063214 0.181652 BFGS: 270 13:17:40 -123.063768 0.224382 BFGS: 271 13:17:40 -123.064339 0.198396 BFGS: 272 13:17:41 -123.065596 0.204867 BFGS: 273 13:17:41 -123.066511 0.156981 BFGS: 274 13:17:42 -123.067310 0.161639 BFGS: 275 13:17:42 -123.068212 0.096843 BFGS: 276 13:17:43 -123.069044 0.108820 BFGS: 277 13:17:43 -123.069918 0.144515 BFGS: 278 13:17:44 -123.071026 0.120985 BFGS: 279 13:17:44 -123.071999 0.085901 BFGS: 280 13:17:45 -123.073809 0.128777 BFGS: 281 13:17:46 -123.075526 0.108918 BFGS: 282 13:17:46 -123.076876 0.131425 BFGS: 283 13:17:46 -123.078140 0.059540 BFGS: 284 13:17:47 -123.078993 0.055029 BFGS: 285 13:17:47 -123.080079 0.043184 BFGS: 286 13:17:48 -123.081038 0.081427 BFGS: 287 13:17:49 -123.081745 0.053353 BFGS: 288 13:17:50 -123.082757 0.062919 BFGS: 289 13:17:50 -123.083882 0.068801 BFGS: 290 13:17:51 -123.085369 0.117978 BFGS: 291 13:17:52 -123.086405 0.136686 BFGS: 292 13:17:53 -123.087612 0.136911 BFGS: 293 13:17:54 -123.088951 0.149906 BFGS: 294 13:17:55 -123.089906 0.088842 BFGS: 295 13:17:55 -123.091275 0.174373 BFGS: 296 13:17:56 -123.091892 0.132671 BFGS: 297 13:17:56 -123.092642 0.130941 BFGS: 298 13:17:57 -123.093653 0.092177 BFGS: 299 13:17:58 -123.094749 0.087296 BFGS: 300 13:17:58 -123.095916 0.073044 BFGS: 301 13:17:59 -123.096598 0.139690 BFGS: 302 13:17:59 -123.096941 0.097154 BFGS: 303 13:18:00 -123.097125 0.039773 BFGS: 304 13:18:00 -123.097224 0.048624 BFGS: 305 13:18:01 -123.097353 0.028615 BFGS: 306 13:18:01 -123.097382 0.012992 BFGS: 307 13:18:02 -123.097407 0.007237 BFGS: 308 13:18:03 -123.097414 0.009324 BFGS: 309 13:18:04 -123.097420 0.010376 BFGS: 310 13:18:05 -123.097424 0.013796 BFGS: 311 13:18:06 -123.097431 0.016921 BFGS: 312 13:18:07 -123.097438 0.017212 BFGS: 313 13:18:08 -123.097452 0.014776 BFGS: 314 13:18:09 -123.097471 0.014748 BFGS: 315 13:18:10 -123.097500 0.022020 BFGS: 316 13:18:10 -123.097541 0.035413 BFGS: 317 13:18:11 -123.097610 0.054900 BFGS: 318 13:18:12 -123.097739 0.075189 BFGS: 319 13:18:13 -123.097939 0.091911 BFGS: 320 13:18:13 -123.098165 0.099031 BFGS: 321 13:18:14 -123.098413 0.102320 BFGS: 322 13:18:15 -123.098677 0.101241 BFGS: 323 13:18:15 -123.098950 0.098930 BFGS: 324 13:18:16 -123.099226 0.094022 BFGS: 325 13:18:16 -123.099503 0.089362 BFGS: 326 13:18:17 -123.099777 0.082500 BFGS: 327 13:18:18 -123.100046 0.077319 BFGS: 328 13:18:18 -123.100308 0.069021 BFGS: 329 13:18:19 -123.100568 0.064509 BFGS: 330 13:18:20 -123.100823 0.054285 BFGS: 331 13:18:20 -123.101075 0.039174 BFGS: 332 13:18:21 -123.101331 0.024575 BFGS: 333 13:18:21 -123.101591 0.024743 BFGS: 334 13:18:22 -123.101858 0.026802 BFGS: 335 13:18:23 -123.102131 0.048906 BFGS: 336 13:18:24 -123.102412 0.074791 BFGS: 337 13:18:24 -123.102703 0.099687 BFGS: 338 13:18:25 -123.103005 0.121408 BFGS: 339 13:18:26 -123.103320 0.139608 BFGS: 340 13:18:27 -123.103646 0.154409 BFGS: 341 13:18:28 -123.103981 0.166596 BFGS: 342 13:18:29 -123.104323 0.175902 BFGS: 343 13:18:29 -123.104669 0.182942 BFGS: 344 13:18:30 -123.105018 0.186849 BFGS: 345 13:18:30 -123.105368 0.188831 BFGS: 346 13:18:31 -123.105717 0.199142 BFGS: 347 13:18:32 -123.106057 0.208516 BFGS: 348 13:18:32 -123.106393 0.214408 BFGS: 349 13:18:33 -123.106709 0.217080 BFGS: 350 13:18:34 -123.107042 0.202297 BFGS: 351 13:18:34 -123.107271 0.203989 BFGS: 352 13:18:34 -123.107615 0.123094 BFGS: 353 13:18:35 -123.107746 0.046071 BFGS: 354 13:18:36 -123.107891 0.020810 BFGS: 355 13:18:36 -123.107931 0.018114 BFGS: 356 13:18:37 -123.105472 0.019349 BFGS: 357 13:18:38 -123.105483 0.008762 BFGS: 358 13:18:39 -123.105506 0.004795 BFGS: 359 13:18:40 -123.105520 0.005865 BFGS: 360 13:18:41 -123.105530 0.004907 BFGS: 361 13:18:42 -123.105545 0.006046 BFGS: 362 13:18:43 -123.105557 0.007367 BFGS: 363 13:18:44 -123.105573 0.010707 BFGS: 364 13:18:44 -123.105588 0.013307 BFGS: 365 13:18:45 -123.105605 0.017734 BFGS: 366 13:18:46 -123.105620 0.016284 BFGS: 367 13:18:46 -123.105629 0.014671 BFGS: 368 13:18:47 -123.105632 0.011577 BFGS: 369 13:18:48 -123.105640 0.003812 BFGS: 370 13:18:48 -123.105644 0.005042 BFGS: 371 13:18:49 -123.105649 0.002254 BFGS: 372 13:18:50 -123.105651 0.002249 BFGS: 373 13:18:50 -123.105653 0.002267 BFGS: 374 13:18:51 -123.105654 0.002196 BFGS: 375 13:18:52 -123.105655 0.002711 BFGS: 376 13:18:53 -123.105655 0.002972 BFGS: 377 13:18:54 -123.105654 0.004090 BFGS: 378 13:18:55 -123.105654 0.007256 BFGS: 379 13:18:56 -123.105656 0.012977 BFGS: 380 13:18:56 -123.105663 0.021421 BFGS: 381 13:18:57 -123.105684 0.033914 BFGS: 382 13:18:58 -123.105736 0.049194 BFGS: 383 13:18:59 -123.105840 0.060568 BFGS: 384 13:19:00 -123.105956 0.055449 BFGS: 385 13:19:01 -123.106075 0.034045 BFGS: 386 13:19:02 -123.108580 0.004797 BFGS: 387 13:19:03 -123.108604 0.015191 BFGS: 388 13:19:04 -123.108603 0.003080 BFGS: 389 13:19:05 -123.108601 0.001597 BFGS: 390 13:19:05 -123.108600 0.000344 BFGS: 391 13:19:06 -123.108601 0.000109 BFGS: 392 13:19:07 -123.108601 0.000091 BFGS: 393 13:19:08 -123.108601 0.000018 BFGS: 394 13:19:09 -123.108601 0.000008 BFGS: 395 13:19:09 -123.108601 0.000002 BFGS: 396 13:19:10 -123.108601 0.000000 BFGS: 397 13:19:10 -123.108601 0.000000 BFGS: 398 13:19:11 -123.108601 0.000000 BFGS: 399 13:19:11 -123.108601 0.000000 BFGS: 400 13:19:12 -123.108601 0.000000 BFGS: 401 13:19:13 -123.108601 0.000000 BFGS: 402 13:19:14 -123.108601 0.000000 BFGS: 403 13:19:14 -123.108601 0.000000 Minimization converged after 403 steps. Maximum force component: 5.53356000003008e-09 eV/Angstrom Maximum stress component: 1.4242126319554454e-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 = [[0.08872352 0.99759919 0.0375764 ] [0.91127648 0.49759919 0.4624236 ] [0.91127648 0.00240081 0.9624236 ] [0.08872352 0.50240081 0.5375764 ] [0.11602442 0.94833782 0.90281146] [0.88397558 0.44833782 0.59718854] [0.88397558 0.05166218 0.09718854] [0.11602442 0.55166218 0.40281146] [0.69628453 0.70888425 0.58247194] [0.30371547 0.20888425 0.91752806] [0.30371547 0.29111575 0.41752806] [0.69628453 0.79111575 0.08247194] [0.47997704 0.54553443 0.35011127] [0.52002296 0.04553443 0.14988873] [0.52002296 0.45446557 0.64988873] [0.47997704 0.95446557 0.85011127] [0.00534671 0.93583924 0.85665707] [0.99465329 0.43583924 0.64334293] [0.99465329 0.06416076 0.14334293] [0.00534671 0.56416076 0.35665707] [0.27510673 0.04696818 0.22978458] [0.72489327 0.54696818 0.27021542] [0.72489327 0.95303182 0.77021542] [0.27510673 0.45303182 0.72978458] [0.6232831 0.55630963 0.46236506] [0.3767169 0.05630963 0.03763494] [0.3767169 0.44369037 0.53763494] [0.6232831 0.94369037 0.96236506]] cellpar = Cell([[12.62340128945028, 1.896371254947052e-17, 1.677099169425882], [6.661568480698355e-18, 3.23707779105314, 4.65578945140248e-17], [-11.211255369094651, 3.877506433828705e-17, 4.9071945349666235]]) forces = [[ 2.14949234e-09 3.79114193e-10 4.71362830e-09] [-2.14949234e-09 3.79114193e-10 -4.71362830e-09] [-2.14949234e-09 -3.79114193e-10 -4.71362830e-09] [ 2.14949234e-09 -3.79114193e-10 4.71362830e-09] [ 2.76551316e-09 -1.39579958e-10 1.55705086e-09] [-2.76551316e-09 -1.39579958e-10 -1.55705086e-09] [-2.76551316e-09 1.39579958e-10 -1.55705086e-09] [ 2.76551316e-09 1.39579958e-10 1.55705086e-09] [-2.40283734e-09 1.30861691e-09 4.59795912e-10] [ 2.40283734e-09 1.30861691e-09 -4.59795912e-10] [ 2.40283734e-09 -1.30861691e-09 -4.59795912e-10] [-2.40283734e-09 -1.30861691e-09 4.59795912e-10] [-3.77596629e-09 3.00389863e-10 -2.94463345e-09] [ 3.77596629e-09 3.00389863e-10 2.94463345e-09] [ 3.77596629e-09 -3.00389863e-10 2.94463345e-09] [-3.77596629e-09 -3.00389863e-10 -2.94463345e-09] [-2.34388956e-09 -3.34273565e-11 -2.54823288e-09] [ 2.34388956e-09 -3.34273565e-11 2.54823288e-09] [ 2.34388956e-09 3.34273565e-11 2.54823288e-09] [-2.34388956e-09 3.34273565e-11 -2.54823288e-09] [-6.84644614e-10 -2.04602814e-10 -3.34744559e-09] [ 6.84644614e-10 -2.04602814e-10 3.34744559e-09] [ 6.84644614e-10 2.04602814e-10 3.34744559e-09] [-6.84644614e-10 2.04602814e-10 -3.34744559e-09] [ 5.53356000e-09 -1.62564489e-09 2.06706708e-09] [-5.53356000e-09 -1.62564489e-09 -2.06706708e-09] [-5.53356000e-09 1.62564489e-09 -2.06706708e-09] [ 5.53356000e-09 1.62564489e-09 2.06706708e-09]] stress = [-1.42421263e-10 -2.26620219e-11 -4.40680182e-11 8.33062627e-29 -4.20878998e-11 2.90139130e-28] energy per atom = -4.335381336790722 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0