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 15:57:04 -115.737883 39.985107 BFGS: 1 15:57:04 -132.036245 18.692819 BFGS: 2 15:57:04 -134.646991 20.620362 BFGS: 3 15:57:04 -139.001824 7.679228 BFGS: 4 15:57:04 -139.736885 9.216926 BFGS: 5 15:57:04 -138.554612 8.591011 BFGS: 6 15:57:04 -140.624128 4.090223 BFGS: 7 15:57:04 -139.951379 8.674638 BFGS: 8 15:57:04 -140.923147 2.871905 BFGS: 9 15:57:04 -140.807260 4.393807 BFGS: 10 15:57:04 -140.981646 2.506372 BFGS: 11 15:57:04 -140.991853 3.793740 BFGS: 12 15:57:04 -141.065254 3.299636 BFGS: 13 15:57:04 -141.000032 4.415367 BFGS: 14 15:57:04 -141.159678 1.678066 BFGS: 15 15:57:04 -141.192105 0.811135 BFGS: 16 15:57:05 -141.205399 0.974458 BFGS: 17 15:57:05 -141.212466 0.750706 BFGS: 18 15:57:05 -141.222303 0.778843 BFGS: 19 15:57:05 -141.226712 0.212643 BFGS: 20 15:57:05 -141.226635 0.617318 BFGS: 21 15:57:05 -141.231785 0.741216 BFGS: 22 15:57:05 -141.243724 0.317734 BFGS: 23 15:57:05 -141.248935 0.173169 BFGS: 24 15:57:05 -141.250479 0.133935 BFGS: 25 15:57:05 -141.253288 0.642991 BFGS: 26 15:57:05 -141.255616 0.524179 BFGS: 27 15:57:05 -141.252058 0.768024 BFGS: 28 15:57:05 -141.254055 0.693624 BFGS: 29 15:57:05 -141.249976 1.354463 BFGS: 30 15:57:05 -141.259109 0.652104 BFGS: 31 15:57:06 -141.255314 0.718519 BFGS: 32 15:57:06 -141.261667 0.512080 BFGS: 33 15:57:06 -141.260996 0.099260 BFGS: 34 15:57:06 -141.261432 0.100817 BFGS: 35 15:57:06 -141.261889 0.108883 BFGS: 36 15:57:06 -141.261972 0.103117 BFGS: 37 15:57:06 -141.261925 0.038324 BFGS: 38 15:57:06 -141.261955 0.036764 BFGS: 39 15:57:06 -141.261853 0.141592 BFGS: 40 15:57:06 -141.262363 0.081276 BFGS: 41 15:57:06 -141.262228 0.042259 BFGS: 42 15:57:06 -141.262546 0.065282 BFGS: 43 15:57:06 -141.262593 0.064771 BFGS: 44 15:57:06 -141.262461 0.043505 BFGS: 45 15:57:06 -141.262492 0.045346 BFGS: 46 15:57:06 -141.262522 0.048244 BFGS: 47 15:57:07 -141.262529 0.046561 BFGS: 48 15:57:07 -141.262736 0.054980 BFGS: 49 15:57:07 -141.262744 0.052111 BFGS: 50 15:57:07 -141.262518 0.050013 BFGS: 51 15:57:07 -141.262531 0.045533 BFGS: 52 15:57:07 -141.262724 0.060772 BFGS: 53 15:57:07 -141.262744 0.053688 BFGS: 54 15:57:07 -141.263791 0.525563 BFGS: 55 15:57:07 -141.262747 0.052202 BFGS: 56 15:57:07 -141.262742 0.006402 BFGS: 57 15:57:07 -141.262742 0.006192 BFGS: 58 15:57:07 -141.262532 0.049917 BFGS: 59 15:57:07 -141.262536 0.046014 BFGS: 60 15:57:07 -141.262750 0.054694 BFGS: 61 15:57:07 -141.262539 0.043426 BFGS: 62 15:57:07 -141.262540 0.042484 BFGS: 63 15:57:08 -141.262694 0.103207 BFGS: 64 15:57:08 -141.262747 0.060301 BFGS: 65 15:57:08 -141.263713 0.526086 BFGS: 66 15:57:08 -141.262754 0.057659 BFGS: 67 15:57:08 -141.262759 0.055738 BFGS: 68 15:57:08 -141.263359 0.532417 BFGS: 69 15:57:08 -141.262542 0.041320 BFGS: 70 15:57:08 -141.262545 0.038694 BFGS: 71 15:57:08 -141.258892 0.595041 BFGS: 72 15:57:08 -141.262757 0.057425 BFGS: 73 15:57:08 -141.262544 0.039731 BFGS: 74 15:57:08 -141.262545 0.038552 BFGS: 75 15:57:08 -141.258839 0.598001 BFGS: 76 15:57:08 -141.262756 0.057683 BFGS: 77 15:57:08 -141.262543 0.039679 BFGS: 78 15:57:08 -141.262545 0.038392 BFGS: 79 15:57:08 -141.258816 0.598763 BFGS: 80 15:57:09 -141.262756 0.057829 BFGS: 81 15:57:09 -141.262544 0.039576 BFGS: 82 15:57:09 -141.262751 0.010226 BFGS: 83 15:57:09 -141.262545 0.038713 BFGS: 84 15:57:09 -141.262751 0.009861 BFGS: 85 15:57:09 -141.262751 0.009731 BFGS: 86 15:57:09 -141.262544 0.039953 BFGS: 87 15:57:09 -141.262545 0.039163 BFGS: 88 15:57:09 -141.262758 0.057769 BFGS: 89 15:57:09 -141.262751 0.010128 BFGS: 90 15:57:09 -141.262751 0.009422 BFGS: 91 15:57:09 -141.262544 0.040235 BFGS: 92 15:57:09 -141.262751 0.009145 BFGS: 93 15:57:09 -141.262545 0.039449 BFGS: 94 15:57:09 -141.262545 0.039339 BFGS: 95 15:57:09 -141.262753 0.060888 BFGS: 96 15:57:10 -141.262758 0.056625 BFGS: 97 15:57:10 -141.262529 0.048598 BFGS: 98 15:57:10 -141.262541 0.041960 BFGS: 99 15:57:10 -141.262751 0.062469 BFGS: 100 15:57:10 -141.262751 0.010090 BFGS: 101 15:57:10 -141.262544 0.039633 BFGS: 102 15:57:10 -141.262751 0.009594 BFGS: 103 15:57:10 -141.262751 0.009346 BFGS: 104 15:57:10 -141.262543 0.041241 BFGS: 105 15:57:10 -141.262545 0.039466 BFGS: 106 15:57:10 -141.262749 0.063768 BFGS: 107 15:57:10 -141.262757 0.057332 BFGS: 108 15:57:10 -141.262523 0.052813 BFGS: 109 15:57:10 -141.262540 0.043229 BFGS: 110 15:57:10 -141.262746 0.065181 BFGS: 111 15:57:11 -141.262759 0.055940 BFGS: 112 15:57:11 -141.263277 0.316960 BFGS: 113 15:57:11 -141.262543 0.040651 BFGS: 114 15:57:11 -141.262751 0.010004 BFGS: 115 15:57:11 -141.262751 0.009280 BFGS: 116 15:57:11 -141.262542 0.042157 BFGS: 117 15:57:11 -141.262545 0.039661 BFGS: 118 15:57:11 -141.262742 0.068061 BFGS: 119 15:57:11 -141.262756 0.058335 BFGS: 120 15:57:11 -141.263833 0.528969 BFGS: 121 15:57:11 -141.262759 0.055817 BFGS: 122 15:57:11 -141.262544 0.040101 BFGS: 123 15:57:11 -141.262751 0.009130 BFGS: 124 15:57:11 -141.262545 0.039485 BFGS: 125 15:57:11 -141.262751 0.008986 BFGS: 126 15:57:11 -141.262545 0.039463 BFGS: 127 15:57:12 -141.262751 0.008904 BFGS: 128 15:57:12 -141.262751 0.008873 BFGS: 129 15:57:12 -141.262545 0.039674 BFGS: 130 15:57:12 -141.262751 0.008839 BFGS: 131 15:57:12 -141.262545 0.039552 BFGS: 132 15:57:12 -141.262545 0.039146 BFGS: 133 15:57:12 -141.262751 0.009017 BFGS: 134 15:57:12 -141.262751 0.008958 BFGS: 135 15:57:12 -141.262751 0.008953 BFGS: 136 15:57:12 -141.262751 0.008906 BFGS: 137 15:57:12 -141.262751 0.008889 BFGS: 138 15:57:12 -141.262545 0.039530 BFGS: 139 15:57:12 -141.262545 0.039477 BFGS: 140 15:57:12 -141.262752 0.009366 BFGS: 141 15:57:12 -141.262751 0.009123 BFGS: 142 15:57:12 -141.262545 0.039532 BFGS: 143 15:57:13 -141.262751 0.009025 BFGS: 144 15:57:13 -141.262751 0.008978 BFGS: 145 15:57:13 -141.262545 0.039549 BFGS: 146 15:57:13 -141.262751 0.008947 BFGS: 147 15:57:13 -141.262751 0.008928 BFGS: 148 15:57:13 -141.262545 0.039583 BFGS: 149 15:57:13 -141.262751 0.008910 BFGS: 150 15:57:13 -141.262751 0.008897 BFGS: 151 15:57:13 -141.262545 0.039656 BFGS: 152 15:57:13 -141.262545 0.039504 BFGS: 153 15:57:13 -141.262752 0.010005 BFGS: 154 15:57:13 -141.262751 0.009382 BFGS: 155 15:57:13 -141.262545 0.039671 BFGS: 156 15:57:13 -141.262751 0.009137 BFGS: 157 15:57:13 -141.262751 0.009025 BFGS: 158 15:57:14 -141.262545 0.039669 BFGS: 159 15:57:14 -141.262751 0.008962 BFGS: 160 15:57:14 -141.262751 0.008922 BFGS: 161 15:57:14 -141.262545 0.039697 BFGS: 162 15:57:14 -141.262751 0.008891 BFGS: 163 15:57:14 -141.262751 0.008868 BFGS: 164 15:57:14 -141.262545 0.039799 BFGS: 165 15:57:14 -141.262545 0.039545 BFGS: 166 15:57:14 -141.262752 0.010812 BFGS: 167 15:57:14 -141.262752 0.009722 BFGS: 168 15:57:14 -141.262545 0.039812 BFGS: 169 15:57:14 -141.262751 0.009303 BFGS: 170 15:57:14 -141.262751 0.009110 BFGS: 171 15:57:14 -141.262545 0.039810 BFGS: 172 15:57:14 -141.262751 0.009000 BFGS: 173 15:57:14 -141.262751 0.008930 BFGS: 174 15:57:14 -141.262545 0.039857 BFGS: 175 15:57:15 -141.262751 0.008875 BFGS: 176 15:57:15 -141.262751 0.008835 BFGS: 177 15:57:15 -141.262545 0.040012 BFGS: 178 15:57:15 -141.262545 0.039600 BFGS: 179 15:57:15 -141.262759 0.057543 BFGS: 180 15:57:15 -141.262751 0.009890 BFGS: 181 15:57:15 -141.262751 0.009055 BFGS: 182 15:57:15 -141.262545 0.040096 BFGS: 183 15:57:15 -141.262751 0.008982 BFGS: 184 15:57:15 -141.262751 0.008896 BFGS: 185 15:57:15 -141.262545 0.040108 BFGS: 186 15:57:15 -141.262751 0.008818 BFGS: 187 15:57:15 -141.262545 0.039627 BFGS: 188 15:57:15 -141.262751 0.008817 BFGS: 189 15:57:15 -141.262751 0.008815 BFGS: 190 15:57:15 -141.262538 0.043992 BFGS: 191 15:57:16 -141.262544 0.040153 BFGS: 192 15:57:16 -141.262677 0.105179 BFGS: 193 15:57:16 -141.262745 0.061014 BFGS: 194 15:57:16 -141.263686 0.522493 BFGS: 195 15:57:16 -141.262752 0.057947 BFGS: 196 15:57:16 -141.262758 0.055937 BFGS: 197 15:57:16 -141.262994 0.622688 BFGS: 198 15:57:16 -141.262543 0.040837 BFGS: 199 15:57:16 -141.262751 0.009513 BFGS: 200 15:57:16 -141.262751 0.009021 BFGS: 201 15:57:16 -141.262536 0.045148 BFGS: 202 15:57:16 -141.262544 0.040287 BFGS: 203 15:57:16 -141.258879 0.591171 BFGS: 204 15:57:16 -141.262758 0.055604 BFGS: 205 15:57:16 -141.262543 0.040832 BFGS: 206 15:57:16 -141.262544 0.039873 BFGS: 207 15:57:16 -141.258879 0.590763 BFGS: 208 15:57:17 -141.262758 0.055893 BFGS: 209 15:57:17 -141.262543 0.040651 BFGS: 210 15:57:17 -141.262544 0.039679 BFGS: 211 15:57:17 -141.258869 0.591524 BFGS: 212 15:57:17 -141.262757 0.056123 BFGS: 213 15:57:17 -141.262543 0.040529 BFGS: 214 15:57:17 -141.262545 0.039520 BFGS: 215 15:57:17 -141.258856 0.592584 BFGS: 216 15:57:17 -141.262757 0.056334 BFGS: 217 15:57:17 -141.262543 0.040429 BFGS: 218 15:57:17 -141.262545 0.039378 BFGS: 219 15:57:17 -141.258842 0.593679 BFGS: 220 15:57:17 -141.262756 0.056529 BFGS: 221 15:57:17 -141.262543 0.040341 BFGS: 222 15:57:17 -141.262545 0.039251 BFGS: 223 15:57:17 -141.258829 0.594723 BFGS: 224 15:57:18 -141.262756 0.056708 BFGS: 225 15:57:18 -141.262543 0.040261 BFGS: 226 15:57:18 -141.262751 0.009246 BFGS: 227 15:57:18 -141.262545 0.039501 BFGS: 228 15:57:18 -141.262545 0.039343 BFGS: 229 15:57:18 -141.258786 0.596949 BFGS: 230 15:57:18 -141.262756 0.056830 BFGS: 231 15:57:18 -141.262543 0.040269 BFGS: 232 15:57:18 -141.262751 0.009308 BFGS: 233 15:57:18 -141.262545 0.039454 BFGS: 234 15:57:18 -141.262751 0.009100 BFGS: 235 15:57:18 -141.262751 0.009020 BFGS: 236 15:57:18 -141.262541 0.043924 BFGS: 237 15:57:18 -141.262545 0.040018 BFGS: 238 15:57:18 -141.262705 0.104787 BFGS: 239 15:57:18 -141.262748 0.061246 BFGS: 240 15:57:19 -141.263770 0.527575 BFGS: 241 15:57:19 -141.262754 0.058281 BFGS: 242 15:57:19 -141.262758 0.055991 BFGS: 243 15:57:19 -141.263220 0.566349 BFGS: 244 15:57:19 -141.262542 0.041958 BFGS: 245 15:57:19 -141.262751 0.009729 BFGS: 246 15:57:19 -141.262751 0.009044 BFGS: 247 15:57:19 -141.262536 0.047216 BFGS: 248 15:57:19 -141.262544 0.040561 BFGS: 249 15:57:19 -141.258855 0.601800 BFGS: 250 15:57:19 -141.262758 0.055943 BFGS: 251 15:57:19 -141.262542 0.041604 BFGS: 252 15:57:19 -141.262544 0.040097 BFGS: 253 15:57:19 -141.258837 0.601259 BFGS: 254 15:57:19 -141.262757 0.056312 BFGS: 255 15:57:19 -141.262543 0.041245 BFGS: 256 15:57:20 -141.262544 0.039793 BFGS: 257 15:57:20 -141.258824 0.601046 BFGS: 258 15:57:20 -141.262757 0.056570 BFGS: 259 15:57:20 -141.262543 0.040990 BFGS: 260 15:57:20 -141.262545 0.039568 BFGS: 261 15:57:20 -141.258810 0.601180 BFGS: 262 15:57:20 -141.262756 0.056780 BFGS: 263 15:57:20 -141.262543 0.040797 BFGS: 264 15:57:20 -141.262545 0.039388 BFGS: 265 15:57:20 -141.258798 0.601456 BFGS: 266 15:57:20 -141.262756 0.056959 BFGS: 267 15:57:20 -141.262543 0.040643 BFGS: 268 15:57:20 -141.262545 0.039237 BFGS: 269 15:57:20 -141.258789 0.601757 BFGS: 270 15:57:20 -141.262756 0.057113 BFGS: 271 15:57:20 -141.262543 0.040515 BFGS: 272 15:57:21 -141.262751 0.009274 BFGS: 273 15:57:21 -141.262545 0.039447 BFGS: 274 15:57:21 -141.262751 0.009135 BFGS: 275 15:57:21 -141.262545 0.039337 BFGS: 276 15:57:21 -141.262751 0.009067 BFGS: 277 15:57:21 -141.262751 0.009031 BFGS: 278 15:57:21 -141.262545 0.040297 BFGS: 279 15:57:21 -141.262545 0.039500 BFGS: 280 15:57:21 -141.262757 0.059595 BFGS: 281 15:57:21 -141.262751 0.010362 BFGS: 282 15:57:21 -141.262751 0.009307 BFGS: 283 15:57:21 -141.262545 0.040501 BFGS: 284 15:57:21 -141.262751 0.009039 BFGS: 285 15:57:21 -141.262751 0.008879 BFGS: 286 15:57:21 -141.262545 0.040977 BFGS: 287 15:57:22 -141.262545 0.039690 BFGS: 288 15:57:22 -141.262752 0.062911 BFGS: 289 15:57:22 -141.262758 0.057010 BFGS: 290 15:57:22 -141.262536 0.050912 BFGS: 291 15:57:22 -141.262543 0.042668 BFGS: 292 15:57:22 -141.262750 0.064173 BFGS: 293 15:57:22 -141.262751 0.010356 BFGS: 294 15:57:22 -141.262545 0.039573 BFGS: 295 15:57:22 -141.262751 0.009892 BFGS: 296 15:57:22 -141.262751 0.009597 BFGS: 297 15:57:22 -141.262544 0.041325 BFGS: 298 15:57:22 -141.262751 0.009103 BFGS: 299 15:57:22 -141.262751 0.008830 BFGS: 300 15:57:22 -141.262544 0.041796 BFGS: 301 15:57:23 -141.262545 0.039893 BFGS: 302 15:57:23 -141.262746 0.066703 BFGS: 303 15:57:23 -141.262757 0.058035 BFGS: 304 15:57:23 -141.262529 0.055888 BFGS: 305 15:57:23 -141.262542 0.044147 BFGS: 306 15:57:23 -141.262744 0.067881 BFGS: 307 15:57:23 -141.262759 0.056472 BFGS: 308 15:57:23 -141.262526 0.057764 BFGS: 309 15:57:23 -141.262541 0.045430 BFGS: 310 15:57:23 -141.262742 0.069043 BFGS: 311 15:57:23 -141.262759 0.056218 BFGS: 312 15:57:23 -141.263281 0.368250 BFGS: 313 15:57:23 -141.262544 0.040626 BFGS: 314 15:57:23 -141.262751 0.010062 BFGS: 315 15:57:23 -141.262751 0.009509 BFGS: 316 15:57:24 -141.262543 0.042791 BFGS: 317 15:57:24 -141.262545 0.039600 BFGS: 318 15:57:24 -141.262739 0.070310 BFGS: 319 15:57:24 -141.262756 0.059190 BFGS: 320 15:57:24 -141.263851 0.531754 BFGS: 321 15:57:24 -141.262759 0.056372 BFGS: 322 15:57:24 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9879 16:06:57 -141.262756 0.057038 BFGS: 9880 16:06:57 -141.262543 0.040632 BFGS: 9881 16:06:57 -141.262545 0.039181 BFGS: 9882 16:06:58 -141.258882 0.599476 BFGS: 9883 16:06:58 -141.262756 0.057168 BFGS: 9884 16:06:58 -141.262544 0.040513 BFGS: 9885 16:06:58 -141.262751 0.009319 BFGS: 9886 16:06:58 -141.262545 0.039332 BFGS: 9887 16:06:58 -141.262751 0.009267 BFGS: 9888 16:06:58 -141.262751 0.009224 BFGS: 9889 16:06:58 -141.262535 0.046993 BFGS: 9890 16:06:58 -141.262544 0.040403 BFGS: 9891 16:06:58 -141.258896 0.598891 BFGS: 9892 16:06:58 -141.262758 0.056007 BFGS: 9893 16:06:58 -141.262542 0.041606 BFGS: 9894 16:06:58 -141.262544 0.040116 BFGS: 9895 16:06:58 -141.258895 0.598935 BFGS: 9896 16:06:58 -141.262758 0.056277 BFGS: 9897 16:06:58 -141.262542 0.041348 BFGS: 9898 16:06:58 -141.262544 0.039869 BFGS: 9899 16:06:59 -141.258894 0.598994 BFGS: 9900 16:06:59 -141.262757 0.056510 BFGS: 9901 16:06:59 -141.262543 0.041127 BFGS: 9902 16:06:59 -141.262545 0.039657 BFGS: 9903 16:06:59 -141.258893 0.599074 BFGS: 9904 16:06:59 -141.262757 0.056711 BFGS: 9905 16:06:59 -141.262543 0.040938 BFGS: 9906 16:06:59 -141.262545 0.039475 BFGS: 9907 16:06:59 -141.258891 0.599164 BFGS: 9908 16:06:59 -141.262757 0.056885 BFGS: 9909 16:06:59 -141.262543 0.040776 BFGS: 9910 16:06:59 -141.262545 0.039318 BFGS: 9911 16:06:59 -141.258890 0.599262 BFGS: 9912 16:06:59 -141.262756 0.057035 BFGS: 9913 16:06:59 -141.262543 0.040636 BFGS: 9914 16:06:59 -141.262545 0.039183 BFGS: 9915 16:07:00 -141.258888 0.599364 BFGS: 9916 16:07:00 -141.262756 0.057166 BFGS: 9917 16:07:00 -141.262544 0.040517 BFGS: 9918 16:07:00 -141.262751 0.009316 BFGS: 9919 16:07:00 -141.262545 0.039335 BFGS: 9920 16:07:00 -141.262751 0.009264 BFGS: 9921 16:07:00 -141.262751 0.009222 BFGS: 9922 16:07:00 -141.262535 0.047006 BFGS: 9923 16:07:00 -141.262544 0.040409 BFGS: 9924 16:07:00 -141.258903 0.598763 BFGS: 9925 16:07:00 -141.262759 0.056002 BFGS: 9926 16:07:00 -141.262542 0.041611 BFGS: 9927 16:07:00 -141.262544 0.040120 BFGS: 9928 16:07:00 -141.258901 0.598807 BFGS: 9929 16:07:00 -141.262758 0.056273 BFGS: 9930 16:07:00 -141.262543 0.041353 BFGS: 9931 16:07:00 -141.262544 0.039873 BFGS: 9932 16:07:01 -141.258900 0.598866 BFGS: 9933 16:07:01 -141.262758 0.056506 BFGS: 9934 16:07:01 -141.262543 0.041131 BFGS: 9935 16:07:01 -141.262545 0.039661 BFGS: 9936 16:07:01 -141.258899 0.598945 BFGS: 9937 16:07:01 -141.262757 0.056707 BFGS: 9938 16:07:01 -141.262543 0.040942 BFGS: 9939 16:07:01 -141.262545 0.039478 BFGS: 9940 16:07:01 -141.258898 0.599035 BFGS: 9941 16:07:01 -141.262757 0.056881 BFGS: 9942 16:07:01 -141.262543 0.040779 BFGS: 9943 16:07:01 -141.262545 0.039321 BFGS: 9944 16:07:01 -141.258896 0.599132 BFGS: 9945 16:07:01 -141.262756 0.057032 BFGS: 9946 16:07:01 -141.262543 0.040640 BFGS: 9947 16:07:01 -141.262545 0.039186 BFGS: 9948 16:07:01 -141.258895 0.599233 BFGS: 9949 16:07:02 -141.262756 0.057163 BFGS: 9950 16:07:02 -141.262544 0.040520 BFGS: 9951 16:07:02 -141.262751 0.009314 BFGS: 9952 16:07:02 -141.262545 0.039338 BFGS: 9953 16:07:02 -141.262751 0.009261 BFGS: 9954 16:07:02 -141.262751 0.009219 BFGS: 9955 16:07:02 -141.262535 0.047017 BFGS: 9956 16:07:02 -141.262544 0.040413 BFGS: 9957 16:07:02 -141.258909 0.598618 BFGS: 9958 16:07:02 -141.262759 0.055997 BFGS: 9959 16:07:02 -141.262542 0.041615 BFGS: 9960 16:07:02 -141.262544 0.040124 BFGS: 9961 16:07:02 -141.258908 0.598662 BFGS: 9962 16:07:02 -141.262758 0.056268 BFGS: 9963 16:07:02 -141.262543 0.041356 BFGS: 9964 16:07:02 -141.262544 0.039877 BFGS: 9965 16:07:03 -141.258906 0.598721 BFGS: 9966 16:07:03 -141.262758 0.056501 BFGS: 9967 16:07:03 -141.262543 0.041134 BFGS: 9968 16:07:03 -141.262545 0.039664 BFGS: 9969 16:07:03 -141.258905 0.598799 BFGS: 9970 16:07:03 -141.262757 0.056702 BFGS: 9971 16:07:03 -141.262543 0.040944 BFGS: 9972 16:07:03 -141.262545 0.039481 BFGS: 9973 16:07:03 -141.258904 0.598888 BFGS: 9974 16:07:03 -141.262757 0.056877 BFGS: 9975 16:07:03 -141.262543 0.040782 BFGS: 9976 16:07:03 -141.262545 0.039324 BFGS: 9977 16:07:03 -141.258902 0.598984 BFGS: 9978 16:07:03 -141.262757 0.057028 BFGS: 9979 16:07:03 -141.262543 0.040642 BFGS: 9980 16:07:03 -141.262545 0.039189 BFGS: 9981 16:07:03 -141.258901 0.599085 BFGS: 9982 16:07:04 -141.262756 0.057158 BFGS: 9983 16:07:04 -141.262544 0.040522 BFGS: 9984 16:07:04 -141.262751 0.009311 BFGS: 9985 16:07:04 -141.262545 0.039340 BFGS: 9986 16:07:04 -141.262751 0.009259 BFGS: 9987 16:07:04 -141.262751 0.009216 BFGS: 9988 16:07:04 -141.262535 0.047023 BFGS: 9989 16:07:04 -141.262544 0.040417 BFGS: 9990 16:07:04 -141.258915 0.598457 BFGS: 9991 16:07:04 -141.262759 0.055991 BFGS: 9992 16:07:04 -141.262542 0.041618 BFGS: 9993 16:07:04 -141.262544 0.040128 BFGS: 9994 16:07:04 -141.258914 0.598500 BFGS: 9995 16:07:04 -141.262758 0.056262 BFGS: 9996 16:07:04 -141.262543 0.041359 BFGS: 9997 16:07:04 -141.262544 0.039880 BFGS: 9998 16:07:05 -141.258913 0.598559 BFGS: 9999 16:07:05 -141.262758 0.056496 BFGS: 10000 16:07:05 -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