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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 21:37:09 -115.737883 39.985107 BFGS: 1 21:37:10 -132.036245 18.692819 BFGS: 2 21:37:11 -134.646991 20.620362 BFGS: 3 21:37:12 -139.001824 7.679228 BFGS: 4 21:37:12 -139.736885 9.216926 BFGS: 5 21:37:13 -138.554612 8.591011 BFGS: 6 21:37:14 -140.624128 4.090223 BFGS: 7 21:37:14 -139.951379 8.674638 BFGS: 8 21:37:15 -140.923147 2.871905 BFGS: 9 21:37:15 -140.807260 4.393807 BFGS: 10 21:37:16 -140.981646 2.506372 BFGS: 11 21:37:17 -140.991853 3.793740 BFGS: 12 21:37:18 -141.065254 3.299636 BFGS: 13 21:37:18 -141.000032 4.415367 BFGS: 14 21:37:20 -141.159678 1.678066 BFGS: 15 21:37:20 -141.192105 0.811135 BFGS: 16 21:37:21 -141.205399 0.974458 BFGS: 17 21:37:21 -141.212466 0.750706 BFGS: 18 21:37:22 -141.222303 0.778843 BFGS: 19 21:37:22 -141.226712 0.212643 BFGS: 20 21:37:23 -141.226635 0.617318 BFGS: 21 21:37:24 -141.231785 0.741216 BFGS: 22 21:37:25 -141.243724 0.317734 BFGS: 23 21:37:25 -141.248935 0.173169 BFGS: 24 21:37:26 -141.250479 0.133935 BFGS: 25 21:37:27 -141.253288 0.642991 BFGS: 26 21:37:27 -141.255616 0.524179 BFGS: 27 21:37:28 -141.252058 0.768024 BFGS: 28 21:37:29 -141.254055 0.693624 BFGS: 29 21:37:30 -141.249976 1.354463 BFGS: 30 21:37:30 -141.259109 0.652104 BFGS: 31 21:37:31 -141.255314 0.718519 BFGS: 32 21:37:31 -141.261667 0.512080 BFGS: 33 21:37:32 -141.260996 0.099260 BFGS: 34 21:37:33 -141.261432 0.100817 BFGS: 35 21:37:34 -141.261889 0.108883 BFGS: 36 21:37:34 -141.261972 0.103117 BFGS: 37 21:37:35 -141.261925 0.038324 BFGS: 38 21:37:36 -141.261955 0.036764 BFGS: 39 21:37:36 -141.261853 0.141592 BFGS: 40 21:37:37 -141.262363 0.081276 BFGS: 41 21:37:37 -141.262228 0.042259 BFGS: 42 21:37:38 -141.262546 0.065282 BFGS: 43 21:37:38 -141.262593 0.064771 BFGS: 44 21:37:39 -141.262461 0.043505 BFGS: 45 21:37:39 -141.262492 0.045346 BFGS: 46 21:37:40 -141.262522 0.048244 BFGS: 47 21:37:40 -141.262529 0.046561 BFGS: 48 21:37:41 -141.262736 0.054980 BFGS: 49 21:37:42 -141.262744 0.052111 BFGS: 50 21:37:42 -141.262518 0.050013 BFGS: 51 21:37:43 -141.262531 0.045533 BFGS: 52 21:37:43 -141.262724 0.060772 BFGS: 53 21:37:43 -141.262744 0.053688 BFGS: 54 21:37:44 -141.263791 0.525563 BFGS: 55 21:37:45 -141.262747 0.052202 BFGS: 56 21:37:45 -141.262742 0.006402 BFGS: 57 21:37:45 -141.262742 0.006192 BFGS: 58 21:37:46 -141.262532 0.049917 BFGS: 59 21:37:46 -141.262536 0.046014 BFGS: 60 21:37:47 -141.262750 0.054694 BFGS: 61 21:37:47 -141.262539 0.043426 BFGS: 62 21:37:48 -141.262540 0.042484 BFGS: 63 21:37:48 -141.262694 0.103207 BFGS: 64 21:37:49 -141.262747 0.060301 BFGS: 65 21:37:49 -141.263713 0.526086 BFGS: 66 21:37:50 -141.262754 0.057659 BFGS: 67 21:37:50 -141.262759 0.055738 BFGS: 68 21:37:50 -141.263359 0.532417 BFGS: 69 21:37:50 -141.262542 0.041320 BFGS: 70 21:37:51 -141.262545 0.038694 BFGS: 71 21:37:51 -141.258892 0.595041 BFGS: 72 21:37:52 -141.262757 0.057425 BFGS: 73 21:37:52 -141.262544 0.039731 BFGS: 74 21:37:52 -141.262545 0.038552 BFGS: 75 21:37:52 -141.258839 0.598001 BFGS: 76 21:37:52 -141.262756 0.057683 BFGS: 77 21:37:53 -141.262543 0.039679 BFGS: 78 21:37:53 -141.262545 0.038392 BFGS: 79 21:37:53 -141.258816 0.598763 BFGS: 80 21:37:54 -141.262756 0.057829 BFGS: 81 21:37:54 -141.262544 0.039576 BFGS: 82 21:37:54 -141.262751 0.010226 BFGS: 83 21:37:54 -141.262545 0.038713 BFGS: 84 21:37:55 -141.262751 0.009861 BFGS: 85 21:37:55 -141.262751 0.009731 BFGS: 86 21:37:55 -141.262544 0.039953 BFGS: 87 21:37:56 -141.262545 0.039163 BFGS: 88 21:37:56 -141.262758 0.057769 BFGS: 89 21:37:56 -141.262751 0.010128 BFGS: 90 21:37:56 -141.262751 0.009422 BFGS: 91 21:37:57 -141.262544 0.040235 BFGS: 92 21:37:57 -141.262751 0.009145 BFGS: 93 21:37:57 -141.262545 0.039449 BFGS: 94 21:37:57 -141.262545 0.039339 BFGS: 95 21:37:58 -141.262753 0.060888 BFGS: 96 21:37:58 -141.262758 0.056625 BFGS: 97 21:37:59 -141.262529 0.048598 BFGS: 98 21:37:59 -141.262541 0.041960 BFGS: 99 21:38:00 -141.262751 0.062469 BFGS: 100 21:38:00 -141.262751 0.010090 BFGS: 101 21:38:01 -141.262544 0.039633 BFGS: 102 21:38:01 -141.262751 0.009594 BFGS: 103 21:38:01 -141.262751 0.009346 BFGS: 104 21:38:02 -141.262543 0.041241 BFGS: 105 21:38:02 -141.262545 0.039466 BFGS: 106 21:38:02 -141.262749 0.063768 BFGS: 107 21:38:02 -141.262757 0.057332 BFGS: 108 21:38:02 -141.262523 0.052813 BFGS: 109 21:38:02 -141.262540 0.043229 BFGS: 110 21:38:02 -141.262746 0.065181 BFGS: 111 21:38:02 -141.262759 0.055940 BFGS: 112 21:38:03 -141.263277 0.316960 BFGS: 113 21:38:03 -141.262543 0.040651 BFGS: 114 21:38:03 -141.262751 0.010004 BFGS: 115 21:38:04 -141.262751 0.009280 BFGS: 116 21:38:04 -141.262542 0.042157 BFGS: 117 21:38:04 -141.262545 0.039661 BFGS: 118 21:38:05 -141.262742 0.068061 BFGS: 119 21:38:05 -141.262756 0.058335 BFGS: 120 21:38:06 -141.263833 0.528969 BFGS: 121 21:38:06 -141.262759 0.055817 BFGS: 122 21:38:06 -141.262544 0.040101 BFGS: 123 21:38:07 -141.262751 0.009130 BFGS: 124 21:38:07 -141.262545 0.039485 BFGS: 125 21:38:07 -141.262751 0.008986 BFGS: 126 21:38:08 -141.262545 0.039463 BFGS: 127 21:38:08 -141.262751 0.008904 BFGS: 128 21:38:08 -141.262751 0.008873 BFGS: 129 21:38:09 -141.262545 0.039674 BFGS: 130 21:38:09 -141.262751 0.008839 BFGS: 131 21:38:09 -141.262545 0.039552 BFGS: 132 21:38:09 -141.262545 0.039146 BFGS: 133 21:38:10 -141.262751 0.009017 BFGS: 134 21:38:10 -141.262751 0.008958 BFGS: 135 21:38:10 -141.262751 0.008953 BFGS: 136 21:38:11 -141.262751 0.008906 BFGS: 137 21:38:11 -141.262751 0.008889 BFGS: 138 21:38:11 -141.262545 0.039530 BFGS: 139 21:38:12 -141.262545 0.039477 BFGS: 140 21:38:12 -141.262752 0.009366 BFGS: 141 21:38:12 -141.262751 0.009123 BFGS: 142 21:38:13 -141.262545 0.039532 BFGS: 143 21:38:13 -141.262751 0.009025 BFGS: 144 21:38:13 -141.262751 0.008978 BFGS: 145 21:38:14 -141.262545 0.039549 BFGS: 146 21:38:14 -141.262751 0.008947 BFGS: 147 21:38:14 -141.262751 0.008928 BFGS: 148 21:38:14 -141.262545 0.039583 BFGS: 149 21:38:15 -141.262751 0.008910 BFGS: 150 21:38:15 -141.262751 0.008897 BFGS: 151 21:38:15 -141.262545 0.039656 BFGS: 152 21:38:16 -141.262545 0.039504 BFGS: 153 21:38:16 -141.262752 0.010005 BFGS: 154 21:38:16 -141.262751 0.009382 BFGS: 155 21:38:16 -141.262545 0.039671 BFGS: 156 21:38:17 -141.262751 0.009137 BFGS: 157 21:38:17 -141.262751 0.009025 BFGS: 158 21:38:17 -141.262545 0.039669 BFGS: 159 21:38:17 -141.262751 0.008962 BFGS: 160 21:38:17 -141.262751 0.008922 BFGS: 161 21:38:18 -141.262545 0.039697 BFGS: 162 21:38:18 -141.262751 0.008891 BFGS: 163 21:38:18 -141.262751 0.008868 BFGS: 164 21:38:18 -141.262545 0.039799 BFGS: 165 21:38:19 -141.262545 0.039545 BFGS: 166 21:38:19 -141.262752 0.010812 BFGS: 167 21:38:19 -141.262752 0.009722 BFGS: 168 21:38:20 -141.262545 0.039812 BFGS: 169 21:38:20 -141.262751 0.009303 BFGS: 170 21:38:20 -141.262751 0.009110 BFGS: 171 21:38:21 -141.262545 0.039810 BFGS: 172 21:38:21 -141.262751 0.009000 BFGS: 173 21:38:21 -141.262751 0.008930 BFGS: 174 21:38:22 -141.262545 0.039857 BFGS: 175 21:38:22 -141.262751 0.008875 BFGS: 176 21:38:22 -141.262751 0.008835 BFGS: 177 21:38:22 -141.262545 0.040012 BFGS: 178 21:38:23 -141.262545 0.039600 BFGS: 179 21:38:23 -141.262759 0.057543 BFGS: 180 21:38:23 -141.262751 0.009890 BFGS: 181 21:38:24 -141.262751 0.009055 BFGS: 182 21:38:24 -141.262545 0.040096 BFGS: 183 21:38:24 -141.262751 0.008982 BFGS: 184 21:38:25 -141.262751 0.008896 BFGS: 185 21:38:25 -141.262545 0.040108 BFGS: 186 21:38:25 -141.262751 0.008818 BFGS: 187 21:38:26 -141.262545 0.039627 BFGS: 188 21:38:26 -141.262751 0.008817 BFGS: 189 21:38:26 -141.262751 0.008815 BFGS: 190 21:38:27 -141.262538 0.043992 BFGS: 191 21:38:27 -141.262544 0.040153 BFGS: 192 21:38:27 -141.262677 0.105179 BFGS: 193 21:38:28 -141.262745 0.061014 BFGS: 194 21:38:28 -141.263686 0.522493 BFGS: 195 21:38:28 -141.262752 0.057947 BFGS: 196 21:38:29 -141.262758 0.055937 BFGS: 197 21:38:29 -141.262994 0.622688 BFGS: 198 21:38:29 -141.262543 0.040837 BFGS: 199 21:38:30 -141.262751 0.009513 BFGS: 200 21:38:30 -141.262751 0.009021 BFGS: 201 21:38:30 -141.262536 0.045148 BFGS: 202 21:38:31 -141.262544 0.040287 BFGS: 203 21:38:31 -141.258879 0.591171 BFGS: 204 21:38:31 -141.262758 0.055604 BFGS: 205 21:38:31 -141.262543 0.040832 BFGS: 206 21:38:32 -141.262544 0.039873 BFGS: 207 21:38:32 -141.258879 0.590763 BFGS: 208 21:38:33 -141.262758 0.055893 BFGS: 209 21:38:33 -141.262543 0.040651 BFGS: 210 21:38:33 -141.262544 0.039679 BFGS: 211 21:38:33 -141.258869 0.591524 BFGS: 212 21:38:33 -141.262757 0.056123 BFGS: 213 21:38:33 -141.262543 0.040529 BFGS: 214 21:38:34 -141.262545 0.039520 BFGS: 215 21:38:34 -141.258856 0.592584 BFGS: 216 21:38:34 -141.262757 0.056334 BFGS: 217 21:38:34 -141.262543 0.040429 BFGS: 218 21:38:35 -141.262545 0.039378 BFGS: 219 21:38:35 -141.258842 0.593679 BFGS: 220 21:38:35 -141.262756 0.056529 BFGS: 221 21:38:35 -141.262543 0.040341 BFGS: 222 21:38:35 -141.262545 0.039251 BFGS: 223 21:38:36 -141.258829 0.594723 BFGS: 224 21:38:36 -141.262756 0.056708 BFGS: 225 21:38:36 -141.262543 0.040261 BFGS: 226 21:38:36 -141.262751 0.009246 BFGS: 227 21:38:36 -141.262545 0.039501 BFGS: 228 21:38:37 -141.262545 0.039343 BFGS: 229 21:38:37 -141.258786 0.596949 BFGS: 230 21:38:37 -141.262756 0.056830 BFGS: 231 21:38:37 -141.262543 0.040269 BFGS: 232 21:38:37 -141.262751 0.009308 BFGS: 233 21:38:37 -141.262545 0.039454 BFGS: 234 21:38:38 -141.262751 0.009100 BFGS: 235 21:38:38 -141.262751 0.009020 BFGS: 236 21:38:38 -141.262541 0.043924 BFGS: 237 21:38:38 -141.262545 0.040018 BFGS: 238 21:38:39 -141.262705 0.104787 BFGS: 239 21:38:39 -141.262748 0.061246 BFGS: 240 21:38:39 -141.263770 0.527575 BFGS: 241 21:38:39 -141.262754 0.058281 BFGS: 242 21:38:40 -141.262758 0.055991 BFGS: 243 21:38:40 -141.263220 0.566349 BFGS: 244 21:38:40 -141.262542 0.041958 BFGS: 245 21:38:41 -141.262751 0.009729 BFGS: 246 21:38:41 -141.262751 0.009044 BFGS: 247 21:38:41 -141.262536 0.047216 BFGS: 248 21:38:41 -141.262544 0.040561 BFGS: 249 21:38:42 -141.258855 0.601800 BFGS: 250 21:38:42 -141.262758 0.055943 BFGS: 251 21:38:42 -141.262542 0.041604 BFGS: 252 21:38:42 -141.262544 0.040097 BFGS: 253 21:38:42 -141.258837 0.601259 BFGS: 254 21:38:43 -141.262757 0.056312 BFGS: 255 21:38:43 -141.262543 0.041245 BFGS: 256 21:38:43 -141.262544 0.039793 BFGS: 257 21:38:43 -141.258824 0.601046 BFGS: 258 21:38:43 -141.262757 0.056570 BFGS: 259 21:38:44 -141.262543 0.040990 BFGS: 260 21:38:44 -141.262545 0.039568 BFGS: 261 21:38:44 -141.258810 0.601180 BFGS: 262 21:38:44 -141.262756 0.056780 BFGS: 263 21:38:44 -141.262543 0.040797 BFGS: 264 21:38:45 -141.262545 0.039388 BFGS: 265 21:38:45 -141.258798 0.601456 BFGS: 266 21:38:45 -141.262756 0.056959 BFGS: 267 21:38:45 -141.262543 0.040643 BFGS: 268 21:38:45 -141.262545 0.039237 BFGS: 269 21:38:46 -141.258789 0.601757 BFGS: 270 21:38:46 -141.262756 0.057113 BFGS: 271 21:38:46 -141.262543 0.040515 BFGS: 272 21:38:46 -141.262751 0.009274 BFGS: 273 21:38:46 -141.262545 0.039447 BFGS: 274 21:38:47 -141.262751 0.009135 BFGS: 275 21:38:47 -141.262545 0.039337 BFGS: 276 21:38:47 -141.262751 0.009067 BFGS: 277 21:38:47 -141.262751 0.009031 BFGS: 278 21:38:47 -141.262545 0.040297 BFGS: 279 21:38:48 -141.262545 0.039500 BFGS: 280 21:38:48 -141.262757 0.059595 BFGS: 281 21:38:48 -141.262751 0.010362 BFGS: 282 21:38:48 -141.262751 0.009307 BFGS: 283 21:38:48 -141.262545 0.040501 BFGS: 284 21:38:49 -141.262751 0.009039 BFGS: 285 21:38:49 -141.262751 0.008879 BFGS: 286 21:38:49 -141.262545 0.040977 BFGS: 287 21:38:49 -141.262545 0.039690 BFGS: 288 21:38:49 -141.262752 0.062911 BFGS: 289 21:38:49 -141.262758 0.057010 BFGS: 290 21:38:50 -141.262536 0.050912 BFGS: 291 21:38:50 -141.262543 0.042668 BFGS: 292 21:38:50 -141.262750 0.064173 BFGS: 293 21:38:51 -141.262751 0.010356 BFGS: 294 21:38:51 -141.262545 0.039573 BFGS: 295 21:38:51 -141.262751 0.009892 BFGS: 296 21:38:52 -141.262751 0.009597 BFGS: 297 21:38:52 -141.262544 0.041325 BFGS: 298 21:38:52 -141.262751 0.009103 BFGS: 299 21:38:53 -141.262751 0.008830 BFGS: 300 21:38:53 -141.262544 0.041796 BFGS: 301 21:38:53 -141.262545 0.039893 BFGS: 302 21:38:53 -141.262746 0.066703 BFGS: 303 21:38:53 -141.262757 0.058035 BFGS: 304 21:38:54 -141.262529 0.055888 BFGS: 305 21:38:54 -141.262542 0.044147 BFGS: 306 21:38:54 -141.262744 0.067881 BFGS: 307 21:38:55 -141.262759 0.056472 BFGS: 308 21:38:55 -141.262526 0.057764 BFGS: 309 21:38:55 -141.262541 0.045430 BFGS: 310 21:38:56 -141.262742 0.069043 BFGS: 311 21:38:56 -141.262759 0.056218 BFGS: 312 21:38:56 -141.263281 0.368250 BFGS: 313 21:38:57 -141.262544 0.040626 BFGS: 314 21:38:57 -141.262751 0.010062 BFGS: 315 21:38:57 -141.262751 0.009509 BFGS: 316 21:38:57 -141.262543 0.042791 BFGS: 317 21:38:58 -141.262545 0.039600 BFGS: 318 21:38:58 -141.262739 0.070310 BFGS: 319 21:38:58 -141.262756 0.059190 BFGS: 320 21:38:59 -141.263851 0.531754 BFGS: 321 21:38:59 -141.262759 0.056372 BFGS: 322 21:38:59 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0.063075 BFGS: 8614 21:50:10 -141.263522 0.542277 BFGS: 8615 21:50:10 -141.262756 0.057605 BFGS: 8616 21:50:10 -141.262544 0.039688 BFGS: 8617 21:50:10 -141.262751 0.009306 BFGS: 8618 21:50:10 -141.262751 0.009215 BFGS: 8619 21:50:10 -141.262539 0.045014 BFGS: 8620 21:50:10 -141.262545 0.039450 BFGS: 8621 21:50:10 -141.262702 0.085903 BFGS: 8622 21:50:10 -141.262747 0.063112 BFGS: 8623 21:50:10 -141.263518 0.542385 BFGS: 8624 21:50:10 -141.262756 0.057620 BFGS: 8625 21:50:10 -141.262544 0.039691 BFGS: 8626 21:50:10 -141.262751 0.009313 BFGS: 8627 21:50:10 -141.262751 0.009221 BFGS: 8628 21:50:10 -141.262539 0.045041 BFGS: 8629 21:50:10 -141.262545 0.039448 BFGS: 8630 21:50:11 -141.262701 0.086037 BFGS: 8631 21:50:11 -141.262747 0.063150 BFGS: 8632 21:50:11 -141.263515 0.542494 BFGS: 8633 21:50:11 -141.262756 0.057635 BFGS: 8634 21:50:11 -141.262544 0.039694 BFGS: 8635 21:50:11 -141.262751 0.009320 BFGS: 8636 21:50:11 -141.262751 0.009227 BFGS: 8637 21:50:11 -141.262539 0.045068 BFGS: 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-141.262749 0.062028 BFGS: 8736 21:50:15 -141.263771 0.526607 BFGS: 8737 21:50:15 -141.262754 0.058735 BFGS: 8738 21:50:15 -141.262758 0.055980 BFGS: 8739 21:50:15 -141.263484 0.542954 BFGS: 8740 21:50:15 -141.262543 0.041093 BFGS: 8741 21:50:15 -141.262751 0.009420 BFGS: 8742 21:50:15 -141.262751 0.009217 BFGS: 8743 21:50:15 -141.262539 0.045232 BFGS: 8744 21:50:15 -141.262544 0.039498 BFGS: 8745 21:50:15 -141.262700 0.108866 BFGS: 8746 21:50:15 -141.262749 0.062056 BFGS: 8747 21:50:15 -141.263770 0.526649 BFGS: 8748 21:50:15 -141.262754 0.058751 BFGS: 8749 21:50:16 -141.262758 0.055987 BFGS: 8750 21:50:16 -141.263481 0.543031 BFGS: 8751 21:50:16 -141.262543 0.041099 BFGS: 8752 21:50:16 -141.262751 0.009426 BFGS: 8753 21:50:16 -141.262751 0.009220 BFGS: 8754 21:50:16 -141.262539 0.045253 BFGS: 8755 21:50:16 -141.262544 0.039499 BFGS: 8756 21:50:16 -141.262699 0.108979 BFGS: 8757 21:50:16 -141.262748 0.062082 BFGS: 8758 21:50:16 -141.263768 0.526691 BFGS: 8759 21:50:16 -141.262754 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-141.263728 0.528525 BFGS: 8882 21:50:21 -141.262753 0.059082 BFGS: 8883 21:50:21 -141.262758 0.056026 BFGS: 8884 21:50:21 -141.263393 0.546659 BFGS: 8885 21:50:21 -141.262542 0.041506 BFGS: 8886 21:50:21 -141.262759 0.055234 BFGS: 8887 21:50:21 -141.262544 0.039921 BFGS: 8888 21:50:21 -141.262545 0.039324 BFGS: 8889 21:50:21 -141.262686 0.112767 BFGS: 8890 21:50:21 -141.262746 0.063225 BFGS: 8891 21:50:21 -141.263727 0.528147 BFGS: 8892 21:50:22 -141.262752 0.059523 BFGS: 8893 21:50:22 -141.262757 0.056432 BFGS: 8894 21:50:22 -141.263386 0.546392 BFGS: 8895 21:50:22 -141.262543 0.041185 BFGS: 8896 21:50:22 -141.262759 0.055436 BFGS: 8897 21:50:22 -141.262544 0.039625 BFGS: 8898 21:50:22 -141.262545 0.039221 BFGS: 8899 21:50:22 -141.262685 0.112710 BFGS: 8900 21:50:22 -141.262746 0.063390 BFGS: 8901 21:50:22 -141.263727 0.527910 BFGS: 8902 21:50:22 -141.262752 0.059688 BFGS: 8903 21:50:22 -141.262757 0.056593 BFGS: 8904 21:50:22 -141.263382 0.546180 BFGS: 8905 21:50:22 -141.262543 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9879 21:51:03 -141.262756 0.057038 BFGS: 9880 21:51:03 -141.262543 0.040632 BFGS: 9881 21:51:03 -141.262545 0.039181 BFGS: 9882 21:51:03 -141.258882 0.599476 BFGS: 9883 21:51:03 -141.262756 0.057168 BFGS: 9884 21:51:03 -141.262544 0.040513 BFGS: 9885 21:51:03 -141.262751 0.009319 BFGS: 9886 21:51:03 -141.262545 0.039332 BFGS: 9887 21:51:03 -141.262751 0.009267 BFGS: 9888 21:51:03 -141.262751 0.009224 BFGS: 9889 21:51:03 -141.262535 0.046993 BFGS: 9890 21:51:03 -141.262544 0.040403 BFGS: 9891 21:51:04 -141.258896 0.598891 BFGS: 9892 21:51:04 -141.262758 0.056007 BFGS: 9893 21:51:04 -141.262542 0.041606 BFGS: 9894 21:51:04 -141.262544 0.040116 BFGS: 9895 21:51:04 -141.258895 0.598935 BFGS: 9896 21:51:04 -141.262758 0.056277 BFGS: 9897 21:51:04 -141.262542 0.041348 BFGS: 9898 21:51:04 -141.262544 0.039869 BFGS: 9899 21:51:04 -141.258894 0.598994 BFGS: 9900 21:51:04 -141.262757 0.056510 BFGS: 9901 21:51:04 -141.262543 0.041127 BFGS: 9902 21:51:04 -141.262545 0.039657 BFGS: 9903 21:51:04 -141.258893 0.599074 BFGS: 9904 21:51:04 -141.262757 0.056711 BFGS: 9905 21:51:04 -141.262543 0.040938 BFGS: 9906 21:51:04 -141.262545 0.039475 BFGS: 9907 21:51:04 -141.258891 0.599164 BFGS: 9908 21:51:04 -141.262757 0.056885 BFGS: 9909 21:51:04 -141.262543 0.040776 BFGS: 9910 21:51:04 -141.262545 0.039318 BFGS: 9911 21:51:04 -141.258890 0.599262 BFGS: 9912 21:51:04 -141.262756 0.057035 BFGS: 9913 21:51:04 -141.262543 0.040636 BFGS: 9914 21:51:04 -141.262545 0.039183 BFGS: 9915 21:51:05 -141.258888 0.599364 BFGS: 9916 21:51:05 -141.262756 0.057166 BFGS: 9917 21:51:05 -141.262544 0.040517 BFGS: 9918 21:51:05 -141.262751 0.009316 BFGS: 9919 21:51:05 -141.262545 0.039335 BFGS: 9920 21:51:05 -141.262751 0.009264 BFGS: 9921 21:51:05 -141.262751 0.009222 BFGS: 9922 21:51:05 -141.262535 0.047006 BFGS: 9923 21:51:05 -141.262544 0.040409 BFGS: 9924 21:51:05 -141.258903 0.598763 BFGS: 9925 21:51:05 -141.262759 0.056002 BFGS: 9926 21:51:05 -141.262542 0.041611 BFGS: 9927 21:51:05 -141.262544 0.040120 BFGS: 9928 21:51:05 -141.258901 0.598807 BFGS: 9929 21:51:05 -141.262758 0.056273 BFGS: 9930 21:51:05 -141.262543 0.041353 BFGS: 9931 21:51:05 -141.262544 0.039873 BFGS: 9932 21:51:05 -141.258900 0.598866 BFGS: 9933 21:51:05 -141.262758 0.056506 BFGS: 9934 21:51:05 -141.262543 0.041131 BFGS: 9935 21:51:05 -141.262545 0.039661 BFGS: 9936 21:51:05 -141.258899 0.598945 BFGS: 9937 21:51:05 -141.262757 0.056707 BFGS: 9938 21:51:06 -141.262543 0.040942 BFGS: 9939 21:51:06 -141.262545 0.039478 BFGS: 9940 21:51:06 -141.258898 0.599035 BFGS: 9941 21:51:06 -141.262757 0.056881 BFGS: 9942 21:51:06 -141.262543 0.040779 BFGS: 9943 21:51:06 -141.262545 0.039321 BFGS: 9944 21:51:06 -141.258896 0.599132 BFGS: 9945 21:51:06 -141.262756 0.057032 BFGS: 9946 21:51:06 -141.262543 0.040640 BFGS: 9947 21:51:06 -141.262545 0.039186 BFGS: 9948 21:51:06 -141.258895 0.599233 BFGS: 9949 21:51:06 -141.262756 0.057163 BFGS: 9950 21:51:06 -141.262544 0.040520 BFGS: 9951 21:51:06 -141.262751 0.009314 BFGS: 9952 21:51:06 -141.262545 0.039338 BFGS: 9953 21:51:06 -141.262751 0.009261 BFGS: 9954 21:51:06 -141.262751 0.009219 BFGS: 9955 21:51:06 -141.262535 0.047017 BFGS: 9956 21:51:06 -141.262544 0.040413 BFGS: 9957 21:51:06 -141.258909 0.598618 BFGS: 9958 21:51:06 -141.262759 0.055997 BFGS: 9959 21:51:06 -141.262542 0.041615 BFGS: 9960 21:51:06 -141.262544 0.040124 BFGS: 9961 21:51:06 -141.258908 0.598662 BFGS: 9962 21:51:07 -141.262758 0.056268 BFGS: 9963 21:51:07 -141.262543 0.041356 BFGS: 9964 21:51:07 -141.262544 0.039877 BFGS: 9965 21:51:07 -141.258906 0.598721 BFGS: 9966 21:51:07 -141.262758 0.056501 BFGS: 9967 21:51:07 -141.262543 0.041134 BFGS: 9968 21:51:07 -141.262545 0.039664 BFGS: 9969 21:51:07 -141.258905 0.598799 BFGS: 9970 21:51:07 -141.262757 0.056702 BFGS: 9971 21:51:07 -141.262543 0.040944 BFGS: 9972 21:51:07 -141.262545 0.039481 BFGS: 9973 21:51:07 -141.258904 0.598888 BFGS: 9974 21:51:07 -141.262757 0.056877 BFGS: 9975 21:51:07 -141.262543 0.040782 BFGS: 9976 21:51:07 -141.262545 0.039324 BFGS: 9977 21:51:07 -141.258902 0.598984 BFGS: 9978 21:51:07 -141.262757 0.057028 BFGS: 9979 21:51:07 -141.262543 0.040642 BFGS: 9980 21:51:07 -141.262545 0.039189 BFGS: 9981 21:51:07 -141.258901 0.599085 BFGS: 9982 21:51:07 -141.262756 0.057158 BFGS: 9983 21:51:07 -141.262544 0.040522 BFGS: 9984 21:51:07 -141.262751 0.009311 BFGS: 9985 21:51:07 -141.262545 0.039340 BFGS: 9986 21:51:08 -141.262751 0.009259 BFGS: 9987 21:51:08 -141.262751 0.009216 BFGS: 9988 21:51:08 -141.262535 0.047023 BFGS: 9989 21:51:08 -141.262544 0.040417 BFGS: 9990 21:51:08 -141.258915 0.598457 BFGS: 9991 21:51:08 -141.262759 0.055991 BFGS: 9992 21:51:08 -141.262542 0.041618 BFGS: 9993 21:51:08 -141.262544 0.040128 BFGS: 9994 21:51:08 -141.258914 0.598500 BFGS: 9995 21:51:08 -141.262758 0.056262 BFGS: 9996 21:51:08 -141.262543 0.041359 BFGS: 9997 21:51:08 -141.262544 0.039880 BFGS: 9998 21:51:08 -141.258913 0.598559 BFGS: 9999 21:51:08 -141.262758 0.056496 BFGS: 10000 21:51:08 -141.262543 0.041136 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.03485242106228539 eV/Angstrom Maximum stress component: 0.0017157394960749263 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 = [[0.50280486 0.82415365 0.41665876] [0.99719514 0.17584635 0.91665876] [0.49719514 0.32415365 0.08334124] [0.00280486 0.67584635 0.58334124] [0.56037884 0.70076244 0.08441949] [0.93962116 0.29923756 0.58441949] [0.43962116 0.20076244 0.41558051] [0.06037884 0.79923756 0.91558051] [0.79720705 0.49836245 0.58943581] [0.70279295 0.50163755 0.08943581] [0.20279295 0.99836245 0.91056419] [0.29720705 0.00163755 0.41056419] [0.6938452 0.80769906 0.24507304] [0.8061548 0.19230094 0.74507304] [0.3061548 0.30769906 0.25492696] [0.1938452 0.69230094 0.75492696] [0.25984223 0.66256033 0.4367633 ] [0.24015777 0.33743967 0.9367633 ] [0.74015777 0.16256033 0.0632367 ] [0.75984223 0.83743967 0.5632367 ] [0.69372989 0.79910717 0.91834476] [0.80627011 0.20089283 0.41834476] [0.30627011 0.29910717 0.58165524] [0.19372989 0.70089283 0.08165524]] cellpar = Cell([3.9551044274128095, 6.790542723049654, 7.212715143819663]) forces = [[-6.29813541e-04 -5.97233540e-03 7.43586043e-03] [ 6.29813541e-04 5.97233540e-03 7.43586043e-03] [ 6.29813541e-04 -5.97233540e-03 -7.43586043e-03] [-6.29813541e-04 5.97233540e-03 -7.43586043e-03] [ 2.90714599e-04 7.30593997e-04 -1.45986628e-03] [-2.90714599e-04 -7.30593997e-04 -1.45986628e-03] [-2.90714599e-04 7.30593997e-04 1.45986628e-03] [ 2.90714599e-04 -7.30593997e-04 1.45986628e-03] [-2.23955778e-02 -3.32604906e-02 1.20674029e-03] [ 2.23955778e-02 3.32604906e-02 1.20674029e-03] [ 2.23955778e-02 -3.32604906e-02 -1.20674029e-03] [-2.23955778e-02 3.32604906e-02 -1.20674029e-03] [ 2.12552688e-02 -3.18626734e-03 -3.48524211e-02] [-2.12552688e-02 3.18626734e-03 -3.48524211e-02] [-2.12552688e-02 -3.18626734e-03 3.48524211e-02] [ 2.12552688e-02 3.18626734e-03 3.48524211e-02] [ 1.74987864e-03 -3.05627067e-02 -2.38823041e-02] [-1.74987864e-03 3.05627067e-02 -2.38823041e-02] [-1.74987864e-03 -3.05627067e-02 2.38823041e-02] [ 1.74987864e-03 3.05627067e-02 2.38823041e-02] [-3.54666888e-06 -1.16763874e-05 -1.43807630e-06] [ 3.54666888e-06 1.16763874e-05 -1.43807630e-06] [ 3.54666888e-06 -1.16763874e-05 1.43807630e-06] [-3.54666888e-06 1.16763874e-05 1.43807630e-06]] stress = [-0.00171574 -0.00154068 -0.00156308 0. 0. 0. ] energy per atom = -5.7784728849376386 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0