element(s): ['C', 'O'] AFLOW prototype label: AB2_oP24_19_2a_4a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9925', '1.7008641', '1.7889793', '0.50569647', '0.81728322', '0.41739587', '0.55850285', '0.69200965', '0.085166902', '0.82945764', '0.50568715', '0.58338846', '0.67811818', '0.77858844', '0.25137073', '0.25761526', '0.67061924', '0.44218739', '0.71709881', '0.78938876', '0.9352991'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.50569647 0.81728322 0.41739587] [0.55850285 0.69200965 0.0851669 ] [0.82945764 0.50568715 0.58338846] [0.67811818 0.77858844 0.25137073] [0.25761526 0.67061924 0.44218739] [0.71709881 0.78938876 0.9352991 ]] spacegroup = 19 cell = [[3.9925, 0, 0], [0, 6.7907, 0], [0, 0, 7.1425]] ========================================= Step Time Energy fmax BFGS: 0 12:15:16 -112.002256 39.245806 BFGS: 1 12:15:16 -128.093179 18.179084 BFGS: 2 12:15:17 -130.680354 20.430384 BFGS: 3 12:15:17 -134.951915 8.108773 BFGS: 4 12:15:18 -135.596185 9.242750 BFGS: 5 12:15:18 -135.457993 5.928168 BFGS: 6 12:15:19 -136.486472 4.174750 BFGS: 7 12:15:19 -135.921311 7.162443 BFGS: 8 12:15:20 -136.606306 3.849618 BFGS: 9 12:15:20 -135.776525 7.575722 BFGS: 10 12:15:20 -136.726517 2.974629 BFGS: 11 12:15:21 -136.868910 3.475554 BFGS: 12 12:15:21 -136.968735 1.857458 BFGS: 13 12:15:22 -137.021441 0.775767 BFGS: 14 12:15:22 -137.040227 1.752775 BFGS: 15 12:15:23 -137.069152 0.641125 BFGS: 16 12:15:23 -137.080811 0.500345 BFGS: 17 12:15:23 -137.090351 0.252010 BFGS: 18 12:15:24 -137.092067 0.358428 BFGS: 19 12:15:24 -137.098072 0.246611 BFGS: 20 12:15:25 -137.108090 0.656532 BFGS: 21 12:15:25 -137.113317 0.352543 BFGS: 22 12:15:26 -137.116532 0.160464 BFGS: 23 12:15:26 -137.117458 0.382277 BFGS: 24 12:15:27 -137.120374 0.198132 BFGS: 25 12:15:27 -137.122898 0.185803 BFGS: 26 12:15:28 -137.126918 0.207989 BFGS: 27 12:15:28 -137.128995 0.211045 BFGS: 28 12:15:28 -137.129407 0.148253 BFGS: 29 12:15:29 -137.130422 0.324585 BFGS: 30 12:15:29 -137.131248 0.070735 BFGS: 31 12:15:30 -137.132110 0.062620 BFGS: 32 12:15:30 -137.132452 0.068068 BFGS: 33 12:15:31 -137.132123 0.045543 BFGS: 34 12:15:31 -137.132202 0.040901 BFGS: 35 12:15:32 -137.132260 0.034547 BFGS: 36 12:15:32 -137.131913 0.314197 BFGS: 37 12:15:33 -137.132337 0.029158 BFGS: 38 12:15:33 -137.132374 0.032194 BFGS: 39 12:15:33 -137.132455 0.042539 BFGS: 40 12:15:34 -137.132497 0.043063 BFGS: 41 12:15:34 -137.132578 0.044485 BFGS: 42 12:15:35 -137.133033 0.237078 BFGS: 43 12:15:35 -137.132647 0.045613 BFGS: 44 12:15:36 -137.132678 0.044865 BFGS: 45 12:15:36 -137.132695 0.045504 BFGS: 46 12:15:37 -137.132700 0.045262 BFGS: 47 12:15:37 -137.132934 0.096280 BFGS: 48 12:15:38 -137.132705 0.043592 BFGS: 49 12:15:38 -137.132706 0.042747 BFGS: 50 12:15:38 -137.133090 0.238290 BFGS: 51 12:15:39 -137.132938 0.098569 BFGS: 52 12:15:39 -137.132707 0.042548 BFGS: 53 12:15:40 -137.132710 0.041470 BFGS: 54 12:15:40 -137.132351 0.291945 BFGS: 55 12:15:41 -137.133109 0.235458 BFGS: 56 12:15:41 -137.132670 0.055043 BFGS: 57 12:15:42 -137.132696 0.048297 BFGS: 58 12:15:42 -137.132359 0.291833 BFGS: 59 12:15:43 -137.132710 0.042943 BFGS: 60 12:15:43 -137.132716 0.040076 BFGS: 61 12:15:43 -137.132358 0.292568 BFGS: 62 12:15:44 -137.132949 0.101213 BFGS: 63 12:15:44 -137.132716 0.040470 BFGS: 64 12:15:45 -137.132719 0.039279 BFGS: 65 12:15:45 -137.133092 0.242536 BFGS: 66 12:15:46 -137.132950 0.101685 BFGS: 67 12:15:46 -137.132717 0.040612 BFGS: 68 12:15:47 -137.132719 0.039141 BFGS: 69 12:15:47 -137.133099 0.241729 BFGS: 70 12:15:48 -137.132722 0.037636 BFGS: 71 12:15:48 -137.132951 0.102351 BFGS: 72 12:15:49 -137.132722 0.037246 BFGS: 73 12:15:49 -137.132952 0.102035 BFGS: 74 12:15:49 -137.132952 0.101972 BFGS: 75 12:15:50 -137.133668 0.103600 BFGS: 76 12:15:50 -137.132698 0.051262 BFGS: 77 12:15:51 -137.133120 0.238096 BFGS: 78 12:15:51 -137.132706 0.047915 BFGS: 79 12:15:52 -137.132710 0.045730 BFGS: 80 12:15:52 -137.132346 0.290983 BFGS: 81 12:15:53 -137.132713 0.043677 BFGS: 82 12:15:53 -137.132716 0.042021 BFGS: 83 12:15:54 -137.131806 0.339963 BFGS: 84 12:15:54 -137.132719 0.040096 BFGS: 85 12:15:55 -137.132721 0.038502 BFGS: 86 12:15:55 -137.131677 0.347453 BFGS: 87 12:15:55 -137.133119 0.238060 BFGS: 88 12:15:56 -137.133883 0.120054 BFGS: 89 12:15:56 -137.133702 0.101710 BFGS: 90 12:15:57 -137.131145 0.368450 BFGS: 91 12:15:57 -137.132700 0.052497 BFGS: 92 12:15:58 -137.132712 0.044587 BFGS: 93 12:15:58 -137.131652 0.349205 BFGS: 94 12:15:59 -137.132718 0.040520 BFGS: 95 12:15:59 -137.132722 0.037349 BFGS: 96 12:16:00 -137.131622 0.350704 BFGS: 97 12:16:00 -137.133108 0.239142 BFGS: 98 12:16:00 -137.133860 0.126470 BFGS: 99 12:16:01 -137.133692 0.104915 BFGS: 100 12:16:01 -137.131059 0.372999 BFGS: 101 12:16:02 -137.132699 0.053046 BFGS: 102 12:16:02 -137.132713 0.044137 BFGS: 103 12:16:03 -137.131621 0.350727 BFGS: 104 12:16:03 -137.132719 0.039868 BFGS: 105 12:16:04 -137.132951 0.102492 BFGS: 106 12:16:04 -137.132720 0.038851 BFGS: 107 12:16:05 -137.132721 0.038191 BFGS: 108 12:16:05 -137.131602 0.351840 BFGS: 109 12:16:06 -137.133112 0.238726 BFGS: 110 12:16:06 -137.133840 0.131391 BFGS: 111 12:16:06 -137.133937 0.108124 BFGS: 112 12:16:07 -137.131017 0.375832 BFGS: 113 12:16:08 -137.132696 0.054061 BFGS: 114 12:16:08 -137.132712 0.044676 BFGS: 115 12:16:09 -137.131599 0.351555 BFGS: 116 12:16:09 -137.132719 0.040124 BFGS: 117 12:16:10 -137.132951 0.102460 BFGS: 118 12:16:10 -137.132720 0.039033 BFGS: 119 12:16:10 -137.132721 0.038320 BFGS: 120 12:16:11 -137.131576 0.353283 BFGS: 121 12:16:11 -137.133111 0.238825 BFGS: 122 12:16:12 -137.133821 0.136198 BFGS: 123 12:16:13 -137.133927 0.110788 BFGS: 124 12:16:13 -137.130975 0.378128 BFGS: 125 12:16:13 -137.132695 0.054955 BFGS: 126 12:16:14 -137.132712 0.044894 BFGS: 127 12:16:14 -137.131576 0.352849 BFGS: 128 12:16:15 -137.132719 0.040055 BFGS: 129 12:16:15 -137.133121 0.237836 BFGS: 130 12:16:16 -137.132719 0.039405 BFGS: 131 12:16:16 -137.132720 0.038927 BFGS: 132 12:16:17 -137.131556 0.354588 BFGS: 133 12:16:17 -137.133113 0.238610 BFGS: 134 12:16:18 -137.133803 0.140711 BFGS: 135 12:16:18 -137.133918 0.113237 BFGS: 136 12:16:19 -137.130937 0.380013 BFGS: 137 12:16:19 -137.132693 0.055803 BFGS: 138 12:16:20 -137.132711 0.045157 BFGS: 139 12:16:20 -137.131552 0.353769 BFGS: 140 12:16:21 -137.132719 0.040067 BFGS: 141 12:16:21 -137.133119 0.237960 BFGS: 142 12:16:21 -137.132719 0.039393 BFGS: 143 12:16:22 -137.132720 0.038889 BFGS: 144 12:16:22 -137.131542 0.354970 BFGS: 145 12:16:23 -137.133112 0.238709 BFGS: 146 12:16:23 -137.133794 0.142349 BFGS: 147 12:16:24 -137.133914 0.114069 BFGS: 148 12:16:24 -137.130919 0.380520 BFGS: 149 12:16:25 -137.132692 0.056012 BFGS: 150 12:16:25 -137.132711 0.045129 BFGS: 151 12:16:26 -137.131540 0.354191 BFGS: 152 12:16:26 -137.132719 0.039922 BFGS: 153 12:16:26 -137.133117 0.238118 BFGS: 154 12:16:27 -137.132720 0.039236 BFGS: 155 12:16:27 -137.132720 0.038721 BFGS: 156 12:16:28 -137.131538 0.354761 BFGS: 157 12:16:28 -137.133110 0.238803 BFGS: 158 12:16:29 -137.133794 0.141732 BFGS: 159 12:16:29 -137.133915 0.113614 BFGS: 160 12:16:30 -137.130913 0.380013 BFGS: 161 12:16:30 -137.132692 0.055746 BFGS: 162 12:16:31 -137.132711 0.044943 BFGS: 163 12:16:31 -137.131536 0.353949 BFGS: 164 12:16:31 -137.132719 0.039766 BFGS: 165 12:16:32 -137.133116 0.238194 BFGS: 166 12:16:32 -137.132720 0.039079 BFGS: 167 12:16:33 -137.132721 0.038562 BFGS: 168 12:16:33 -137.131539 0.354592 BFGS: 169 12:16:34 -137.133109 0.238873 BFGS: 170 12:16:34 -137.133797 0.140787 BFGS: 171 12:16:35 -137.133916 0.112963 BFGS: 172 12:16:35 -137.130918 0.379754 BFGS: 173 12:16:35 -137.132693 0.055380 BFGS: 174 12:16:36 -137.132712 0.044705 BFGS: 175 12:16:36 -137.131539 0.353725 BFGS: 176 12:16:37 -137.132720 0.039603 BFGS: 177 12:16:37 -137.133115 0.238264 BFGS: 178 12:16:38 -137.132720 0.038931 BFGS: 179 12:16:38 -137.132721 0.038426 BFGS: 180 12:16:39 -137.131544 0.353855 BFGS: 181 12:16:39 -137.133108 0.238875 BFGS: 182 12:16:39 -137.133803 0.138765 BFGS: 183 12:16:40 -137.133919 0.111784 BFGS: 184 12:16:40 -137.130927 0.378455 BFGS: 185 12:16:41 -137.132694 0.054944 BFGS: 186 12:16:41 -137.132712 0.044559 BFGS: 187 12:16:42 -137.131544 0.353014 BFGS: 188 12:16:42 -137.132720 0.039575 BFGS: 189 12:16:43 -137.133114 0.238195 BFGS: 190 12:16:43 -137.132720 0.038909 BFGS: 191 12:16:43 -137.132721 0.038409 BFGS: 192 12:16:44 -137.131550 0.353672 BFGS: 193 12:16:44 -137.133108 0.238841 BFGS: 194 12:16:45 -137.133807 0.137861 BFGS: 195 12:16:45 -137.133921 0.111206 BFGS: 196 12:16:46 -137.130937 0.378284 BFGS: 197 12:16:46 -137.132694 0.054673 BFGS: 198 12:16:47 -137.132712 0.044427 BFGS: 199 12:16:47 -137.131550 0.352762 BFGS: 200 12:16:48 -137.132720 0.039530 BFGS: 201 12:16:48 -137.133115 0.238178 BFGS: 202 12:16:49 -137.132721 0.038885 BFGS: 203 12:16:49 -137.132721 0.038399 BFGS: 204 12:16:50 -137.131556 0.352929 BFGS: 205 12:16:50 -137.133109 0.238763 BFGS: 206 12:16:50 -137.133812 0.136207 BFGS: 207 12:16:51 -137.133924 0.110311 BFGS: 208 12:16:51 -137.130946 0.377017 BFGS: 209 12:16:52 -137.132694 0.054430 BFGS: 210 12:16:52 -137.132712 0.044436 BFGS: 211 12:16:53 -137.131555 0.352081 BFGS: 212 12:16:53 -137.132720 0.039631 BFGS: 213 12:16:54 -137.133115 0.238032 BFGS: 214 12:16:54 -137.132720 0.038985 BFGS: 215 12:16:55 -137.132721 0.038499 BFGS: 216 12:16:55 -137.131559 0.353104 BFGS: 217 12:16:56 -137.133109 0.238692 BFGS: 218 12:16:56 -137.133812 0.136458 BFGS: 219 12:16:56 -137.133924 0.110418 BFGS: 220 12:16:57 -137.130951 0.377500 BFGS: 221 12:16:57 -137.132695 0.054440 BFGS: 222 12:16:58 -137.132712 0.044433 BFGS: 223 12:16:58 -137.131558 0.352169 BFGS: 224 12:16:59 -137.132720 0.039652 BFGS: 225 12:16:59 -137.133116 0.238012 BFGS: 226 12:17:00 -137.132720 0.039023 BFGS: 227 12:17:00 -137.132721 0.038548 BFGS: 228 12:17:00 -137.131561 0.352502 BFGS: 229 12:17:01 -137.133110 0.238601 BFGS: 230 12:17:01 -137.133815 0.135511 BFGS: 231 12:17:02 -137.133925 0.109977 BFGS: 232 12:17:02 -137.130953 0.376463 BFGS: 233 12:17:03 -137.132695 0.054414 BFGS: 234 12:17:03 -137.132712 0.044559 BFGS: 235 12:17:04 -137.131559 0.351671 BFGS: 236 12:17:04 -137.132719 0.039812 BFGS: 237 12:17:04 -137.133116 0.237853 BFGS: 238 12:17:05 -137.132720 0.039172 BFGS: 239 12:17:05 -137.132721 0.038688 BFGS: 240 12:17:06 -137.131560 0.353141 BFGS: 241 12:17:06 -137.133110 0.238555 BFGS: 242 12:17:07 -137.133812 0.137005 BFGS: 243 12:17:07 -137.133923 0.110779 BFGS: 244 12:17:08 -137.130951 0.377739 BFGS: 245 12:17:08 -137.132694 0.054657 BFGS: 246 12:17:08 -137.132712 0.044617 BFGS: 247 12:17:09 -137.131559 0.352185 BFGS: 248 12:17:09 -137.132719 0.039823 BFGS: 249 12:17:10 -137.133117 0.237888 BFGS: 250 12:17:10 -137.132720 0.039197 BFGS: 251 12:17:11 -137.132721 0.038721 BFGS: 252 12:17:11 -137.131559 0.352571 BFGS: 253 12:17:12 -137.133110 0.238489 BFGS: 254 12:17:12 -137.133812 0.136332 BFGS: 255 12:17:13 -137.133924 0.110530 BFGS: 256 12:17:13 -137.130948 0.376722 BFGS: 257 12:17:14 -137.132694 0.054726 BFGS: 258 12:17:14 -137.132712 0.044789 BFGS: 259 12:17:15 -137.131556 0.351780 BFGS: 260 12:17:15 -137.132719 0.039992 BFGS: 261 12:17:16 -137.133117 0.237742 BFGS: 262 12:17:16 -137.132720 0.039343 BFGS: 263 12:17:16 -137.132721 0.038851 BFGS: 264 12:17:17 -137.131555 0.353645 BFGS: 265 12:17:17 -137.133110 0.238494 BFGS: 266 12:17:18 -137.133807 0.138766 BFGS: 267 12:17:18 -137.133921 0.111819 BFGS: 268 12:17:18 -137.130942 0.378731 BFGS: 269 12:17:19 -137.132694 0.055087 BFGS: 270 12:17:19 -137.132712 0.044831 BFGS: 271 12:17:20 -137.131553 0.352669 BFGS: 272 12:17:20 -137.132719 0.039942 BFGS: 273 12:17:21 -137.133117 0.237857 BFGS: 274 12:17:21 -137.132720 0.039310 BFGS: 275 12:17:21 -137.132721 0.038827 BFGS: 276 12:17:22 -137.131554 0.352878 BFGS: 277 12:17:22 -137.133110 0.238456 BFGS: 278 12:17:23 -137.133809 0.137666 BFGS: 279 12:17:23 -137.133922 0.111366 BFGS: 280 12:17:24 -137.130938 0.377341 BFGS: 281 12:17:24 -137.132694 0.055105 BFGS: 282 12:17:25 -137.132712 0.044997 BFGS: 283 12:17:25 -137.131550 0.352160 BFGS: 284 12:17:25 -137.132719 0.040103 BFGS: 285 12:17:26 -137.133117 0.237711 BFGS: 286 12:17:26 -137.132720 0.039439 BFGS: 287 12:17:27 -137.132721 0.038934 BFGS: 288 12:17:27 -137.131549 0.354328 BFGS: 289 12:17:27 -137.133110 0.238509 BFGS: 290 12:17:28 -137.133802 0.140717 BFGS: 291 12:17:28 -137.133918 0.112935 BFGS: 292 12:17:29 -137.130931 0.379995 BFGS: 293 12:17:29 -137.132693 0.055489 BFGS: 294 12:17:30 -137.132712 0.044976 BFGS: 295 12:17:30 -137.131547 0.353343 BFGS: 296 12:17:30 -137.132719 0.039972 BFGS: 297 12:17:31 -137.133117 0.237908 BFGS: 298 12:17:31 -137.132720 0.039333 BFGS: 299 12:17:32 -137.132721 0.038841 BFGS: 300 12:17:32 -137.131550 0.353102 BFGS: 301 12:17:33 -137.133110 0.238477 BFGS: 302 12:17:33 -137.133806 0.138492 BFGS: 303 12:17:34 -137.133920 0.111900 BFGS: 304 12:17:34 -137.130931 0.377800 BFGS: 305 12:17:34 -137.132693 0.055341 BFGS: 306 12:17:35 -137.132712 0.045115 BFGS: 307 12:17:35 -137.131544 0.352517 BFGS: 308 12:17:36 -137.132719 0.040139 BFGS: 309 12:17:36 -137.133116 0.237729 BFGS: 310 12:17:37 -137.132720 0.039460 BFGS: 311 12:17:37 -137.132721 0.038943 BFGS: 312 12:17:38 -137.131546 0.354894 BFGS: 313 12:17:38 -137.133110 0.238560 BFGS: 314 12:17:39 -137.133799 0.141981 BFGS: 315 12:17:39 -137.133917 0.113640 BFGS: 316 12:17:39 -137.130927 0.381077 BFGS: 317 12:17:40 -137.132693 0.055701 BFGS: 318 12:17:40 -137.132712 0.045015 BFGS: 319 12:17:41 -137.131542 0.353957 BFGS: 320 12:17:41 -137.132719 0.039929 BFGS: 321 12:17:42 -137.133116 0.238000 BFGS: 322 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8662 13:16:21 -137.132720 0.039330 BFGS: 8663 13:16:22 -137.132721 0.038830 BFGS: 8664 13:16:22 -137.131535 0.354615 BFGS: 8665 13:16:22 -137.133109 0.238727 BFGS: 8666 13:16:23 -137.133794 0.143740 BFGS: 8667 13:16:23 -137.133915 0.114455 BFGS: 8668 13:16:24 -137.130915 0.381990 BFGS: 8669 13:16:24 -137.132692 0.055749 BFGS: 8670 13:16:25 -137.132711 0.045004 BFGS: 8671 13:16:25 -137.131537 0.354130 BFGS: 8672 13:16:25 -137.132719 0.039927 BFGS: 8673 13:16:26 -137.133116 0.238054 BFGS: 8674 13:16:26 -137.132720 0.039330 BFGS: 8675 13:16:27 -137.132721 0.038830 BFGS: 8676 13:16:27 -137.131535 0.354615 BFGS: 8677 13:16:28 -137.133109 0.238727 BFGS: 8678 13:16:28 -137.133794 0.143740 BFGS: 8679 13:16:28 -137.133915 0.114456 BFGS: 8680 13:16:29 -137.130915 0.381990 BFGS: 8681 13:16:29 -137.132692 0.055749 BFGS: 8682 13:16:30 -137.132711 0.045004 BFGS: 8683 13:16:30 -137.131537 0.354130 BFGS: 8684 13:16:30 -137.132719 0.039927 BFGS: 8685 13:16:31 -137.133116 0.238054 BFGS: 8686 13:16:31 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0.039330 BFGS: 8711 13:16:41 -137.132721 0.038830 BFGS: 8712 13:16:42 -137.131535 0.354615 BFGS: 8713 13:16:42 -137.133109 0.238727 BFGS: 8714 13:16:42 -137.133794 0.143741 BFGS: 8715 13:16:43 -137.133915 0.114456 BFGS: 8716 13:16:43 -137.130915 0.381990 BFGS: 8717 13:16:44 -137.132692 0.055749 BFGS: 8718 13:16:44 -137.132711 0.045004 BFGS: 8719 13:16:45 -137.131537 0.354130 BFGS: 8720 13:16:45 -137.132719 0.039927 BFGS: 8721 13:16:45 -137.133116 0.238054 BFGS: 8722 13:16:46 -137.132720 0.039330 BFGS: 8723 13:16:46 -137.132721 0.038830 BFGS: 8724 13:16:47 -137.131535 0.354615 BFGS: 8725 13:16:47 -137.133109 0.238727 BFGS: 8726 13:16:47 -137.133794 0.143741 BFGS: 8727 13:16:48 -137.133915 0.114456 BFGS: 8728 13:16:48 -137.130915 0.381990 BFGS: 8729 13:16:49 -137.132692 0.055749 BFGS: 8730 13:16:49 -137.132711 0.045004 BFGS: 8731 13:16:49 -137.131537 0.354130 BFGS: 8732 13:16:50 -137.132719 0.039927 BFGS: 8733 13:16:50 -137.133116 0.238054 BFGS: 8734 13:16:51 -137.132720 0.039330 BFGS: 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-137.131535 0.354613 BFGS: 8833 13:17:32 -137.133109 0.238727 BFGS: 8834 13:17:32 -137.133794 0.143743 BFGS: 8835 13:17:33 -137.133915 0.114457 BFGS: 8836 13:17:33 -137.130915 0.381990 BFGS: 8837 13:17:34 -137.132692 0.055750 BFGS: 8838 13:17:34 -137.132711 0.045004 BFGS: 8839 13:17:35 -137.131537 0.354130 BFGS: 8840 13:17:35 -137.132719 0.039927 BFGS: 8841 13:17:35 -137.133116 0.238054 BFGS: 8842 13:17:36 -137.132720 0.039331 BFGS: 8843 13:17:36 -137.132721 0.038830 BFGS: 8844 13:17:37 -137.131535 0.354613 BFGS: 8845 13:17:37 -137.133109 0.238727 BFGS: 8846 13:17:38 -137.133794 0.143743 BFGS: 8847 13:17:38 -137.133915 0.114457 BFGS: 8848 13:17:39 -137.130915 0.381990 BFGS: 8849 13:17:39 -137.132692 0.055750 BFGS: 8850 13:17:40 -137.132711 0.045004 BFGS: 8851 13:17:40 -137.131537 0.354130 BFGS: 8852 13:17:40 -137.132719 0.039927 BFGS: 8853 13:17:41 -137.133116 0.238054 BFGS: 8854 13:17:41 -137.132720 0.039331 BFGS: 8855 13:17:42 -137.132721 0.038830 BFGS: 8856 13:17:42 -137.131535 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0.143759 BFGS: 9879 13:24:10 -137.133915 0.114465 BFGS: 9880 13:24:11 -137.130915 0.381994 BFGS: 9881 13:24:11 -137.132692 0.055751 BFGS: 9882 13:24:11 -137.132711 0.045003 BFGS: 9883 13:24:12 -137.131537 0.354132 BFGS: 9884 13:24:12 -137.132719 0.039926 BFGS: 9885 13:24:12 -137.133116 0.238055 BFGS: 9886 13:24:13 -137.132720 0.039332 BFGS: 9887 13:24:13 -137.132721 0.038832 BFGS: 9888 13:24:13 -137.131535 0.354602 BFGS: 9889 13:24:14 -137.133109 0.238727 BFGS: 9890 13:24:14 -137.133794 0.143759 BFGS: 9891 13:24:14 -137.133915 0.114465 BFGS: 9892 13:24:15 -137.130915 0.381994 BFGS: 9893 13:24:15 -137.132692 0.055751 BFGS: 9894 13:24:15 -137.132711 0.045003 BFGS: 9895 13:24:16 -137.131537 0.354132 BFGS: 9896 13:24:16 -137.132719 0.039926 BFGS: 9897 13:24:16 -137.133116 0.238055 BFGS: 9898 13:24:17 -137.132720 0.039332 BFGS: 9899 13:24:17 -137.132721 0.038832 BFGS: 9900 13:24:17 -137.131535 0.354602 BFGS: 9901 13:24:18 -137.133109 0.238727 BFGS: 9902 13:24:18 -137.133794 0.143759 BFGS: 9903 13:24:18 -137.133915 0.114465 BFGS: 9904 13:24:19 -137.130915 0.381994 BFGS: 9905 13:24:19 -137.132692 0.055751 BFGS: 9906 13:24:19 -137.132711 0.045003 BFGS: 9907 13:24:20 -137.131537 0.354132 BFGS: 9908 13:24:20 -137.132719 0.039926 BFGS: 9909 13:24:20 -137.133116 0.238055 BFGS: 9910 13:24:21 -137.132720 0.039332 BFGS: 9911 13:24:21 -137.132721 0.038832 BFGS: 9912 13:24:22 -137.131535 0.354602 BFGS: 9913 13:24:22 -137.133109 0.238727 BFGS: 9914 13:24:22 -137.133794 0.143760 BFGS: 9915 13:24:23 -137.133915 0.114465 BFGS: 9916 13:24:23 -137.130915 0.381994 BFGS: 9917 13:24:23 -137.132692 0.055751 BFGS: 9918 13:24:24 -137.132711 0.045003 BFGS: 9919 13:24:24 -137.131537 0.354132 BFGS: 9920 13:24:24 -137.132719 0.039926 BFGS: 9921 13:24:25 -137.133116 0.238055 BFGS: 9922 13:24:25 -137.132720 0.039332 BFGS: 9923 13:24:25 -137.132721 0.038832 BFGS: 9924 13:24:26 -137.131535 0.354601 BFGS: 9925 13:24:26 -137.133109 0.238727 BFGS: 9926 13:24:26 -137.133794 0.143760 BFGS: 9927 13:24:27 -137.133915 0.114465 BFGS: 9928 13:24:27 -137.130915 0.381994 BFGS: 9929 13:24:27 -137.132692 0.055751 BFGS: 9930 13:24:28 -137.132711 0.045003 BFGS: 9931 13:24:28 -137.131537 0.354132 BFGS: 9932 13:24:28 -137.132719 0.039926 BFGS: 9933 13:24:29 -137.133116 0.238055 BFGS: 9934 13:24:29 -137.132720 0.039332 BFGS: 9935 13:24:30 -137.132721 0.038832 BFGS: 9936 13:24:30 -137.131535 0.354601 BFGS: 9937 13:24:30 -137.133109 0.238727 BFGS: 9938 13:24:31 -137.133794 0.143760 BFGS: 9939 13:24:31 -137.133915 0.114465 BFGS: 9940 13:24:31 -137.130915 0.381994 BFGS: 9941 13:24:32 -137.132692 0.055751 BFGS: 9942 13:24:32 -137.132711 0.045003 BFGS: 9943 13:24:32 -137.131537 0.354132 BFGS: 9944 13:24:33 -137.132719 0.039926 BFGS: 9945 13:24:33 -137.133116 0.238055 BFGS: 9946 13:24:33 -137.132720 0.039332 BFGS: 9947 13:24:34 -137.132721 0.038832 BFGS: 9948 13:24:34 -137.131535 0.354601 BFGS: 9949 13:24:34 -137.133109 0.238727 BFGS: 9950 13:24:34 -137.133794 0.143760 BFGS: 9951 13:24:35 -137.133915 0.114465 BFGS: 9952 13:24:35 -137.130915 0.381994 BFGS: 9953 13:24:35 -137.132692 0.055751 BFGS: 9954 13:24:36 -137.132711 0.045003 BFGS: 9955 13:24:36 -137.131537 0.354132 BFGS: 9956 13:24:36 -137.132719 0.039926 BFGS: 9957 13:24:37 -137.133116 0.238055 BFGS: 9958 13:24:37 -137.132720 0.039332 BFGS: 9959 13:24:37 -137.132721 0.038832 BFGS: 9960 13:24:38 -137.131535 0.354601 BFGS: 9961 13:24:38 -137.133109 0.238727 BFGS: 9962 13:24:38 -137.133794 0.143760 BFGS: 9963 13:24:39 -137.133915 0.114466 BFGS: 9964 13:24:39 -137.130915 0.381994 BFGS: 9965 13:24:39 -137.132692 0.055751 BFGS: 9966 13:24:39 -137.132711 0.045003 BFGS: 9967 13:24:40 -137.131537 0.354132 BFGS: 9968 13:24:40 -137.132719 0.039926 BFGS: 9969 13:24:40 -137.133116 0.238055 BFGS: 9970 13:24:41 -137.132720 0.039332 BFGS: 9971 13:24:41 -137.132721 0.038832 BFGS: 9972 13:24:41 -137.131535 0.354601 BFGS: 9973 13:24:42 -137.133109 0.238727 BFGS: 9974 13:24:42 -137.133794 0.143760 BFGS: 9975 13:24:42 -137.133915 0.114466 BFGS: 9976 13:24:43 -137.130915 0.381994 BFGS: 9977 13:24:43 -137.132692 0.055751 BFGS: 9978 13:24:43 -137.132711 0.045003 BFGS: 9979 13:24:44 -137.131537 0.354132 BFGS: 9980 13:24:44 -137.132719 0.039926 BFGS: 9981 13:24:44 -137.133116 0.238055 BFGS: 9982 13:24:45 -137.132720 0.039332 BFGS: 9983 13:24:45 -137.132721 0.038832 BFGS: 9984 13:24:45 -137.131535 0.354601 BFGS: 9985 13:24:45 -137.133109 0.238727 BFGS: 9986 13:24:46 -137.133794 0.143760 BFGS: 9987 13:24:46 -137.133915 0.114466 BFGS: 9988 13:24:46 -137.130915 0.381994 BFGS: 9989 13:24:47 -137.132692 0.055751 BFGS: 9990 13:24:47 -137.132711 0.045003 BFGS: 9991 13:24:47 -137.131537 0.354132 BFGS: 9992 13:24:48 -137.132719 0.039926 BFGS: 9993 13:24:48 -137.133116 0.238055 BFGS: 9994 13:24:48 -137.132720 0.039332 BFGS: 9995 13:24:48 -137.132721 0.038832 BFGS: 9996 13:24:49 -137.131535 0.354601 BFGS: 9997 13:24:49 -137.133109 0.238727 BFGS: 9998 13:24:49 -137.133794 0.143761 BFGS: 9999 13:24:50 -137.133915 0.114466 BFGS: 10000 13:24:50 -137.130915 0.381994 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.30664555606317 eV/Angstrom Maximum stress component: 0.016306337418568465 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.50259581 0.82384704 0.41642905] [0.99740419 0.17615296 0.91642905] [0.49740419 0.32384704 0.08357095] [0.00259581 0.67615296 0.58357095] [0.55832879 0.70023139 0.08424564] [0.94167121 0.29976861 0.58424564] [0.44167121 0.20023139 0.41575436] [0.05832879 0.79976861 0.91575436] [0.80160573 0.49808159 0.58913008] [0.69839427 0.50191841 0.08913008] [0.19839427 0.99808159 0.91086992] [0.30160573 0.00191841 0.41086992] [0.68979707 0.80545646 0.24489555] [0.81020293 0.19454354 0.74489555] [0.31020293 0.30545646 0.25510445] [0.18979707 0.69454354 0.75510445] [0.25934134 0.66422855 0.43817499] [0.24065866 0.33577145 0.93817499] [0.74065866 0.16422855 0.06182501] [0.75934134 0.83577145 0.56182501] [0.69354626 0.79850425 0.92017273] [0.80645374 0.20149575 0.42017273] [0.30645374 0.29850425 0.57982727] [0.19354626 0.70149575 0.07982727]] cellpar = Cell([3.974462097179455, 6.82844856736795, 7.252807286135076]) forces = [[-4.12786517e-05 -5.98591462e-03 1.21262805e-02] [ 4.12786517e-05 5.98591462e-03 1.21262805e-02] [ 4.12786517e-05 -5.98591462e-03 -1.21262805e-02] [-4.12786517e-05 5.98591462e-03 -1.21262805e-02] [-6.10772044e-03 -2.22628663e-02 2.82313876e-02] [ 6.10772044e-03 2.22628663e-02 2.82313876e-02] [ 6.10772044e-03 -2.22628663e-02 -2.82313876e-02] [-6.10772044e-03 2.22628663e-02 -2.82313876e-02] [-1.26758726e-01 3.06645556e-01 8.02923012e-03] [ 1.26758726e-01 -3.06645556e-01 8.02923012e-03] [ 1.26758726e-01 3.06645556e-01 -8.02923012e-03] [-1.26758726e-01 -3.06645556e-01 -8.02923012e-03] [ 1.18669172e-01 1.62653256e-01 2.62517334e-01] [-1.18669172e-01 -1.62653256e-01 2.62517334e-01] [-1.18669172e-01 1.62653256e-01 -2.62517334e-01] [ 1.18669172e-01 -1.62653256e-01 -2.62517334e-01] [-1.71150058e-04 -1.50646542e-04 5.30561962e-05] [ 1.71150058e-04 1.50646542e-04 5.30561962e-05] [ 1.71150058e-04 -1.50646542e-04 -5.30561962e-05] [-1.71150058e-04 1.50646542e-04 -5.30561962e-05] [-2.36374741e-01 1.47733865e-01 -2.57709306e-01] [ 2.36374741e-01 -1.47733865e-01 -2.57709306e-01] [ 2.36374741e-01 1.47733865e-01 2.57709306e-01] [-2.36374741e-01 -1.47733865e-01 2.57709306e-01]] stress = [-0.01630634 -0.01359979 -0.01370722 0. 0. 0. ] energy per atom = -5.606321725002666 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0