element(s): ['O', 'V'] AFLOW prototype label: A2B_tP48_130_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7956', '1.2927805', '0.68149334', '0.51698764', '0.28889423', '0.52426085', '0.15562754', '0.44685197', '0.60860496', '0.47418176', '0.11864874'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'V'] representative atom coordinates = [[0.43149334 0.76698764 0.28889423] [0.27426085 0.40562754 0.44685197] [0.35860496 0.72418176 0.11864874]] spacegroup = 130 cell = [[7.7956, 0, 0], [0, 7.7956, 0], [0, 0, 10.078]] ========================================= Step Time Energy fmax BFGS: 0 11:13:51 -294.982323 3.860459 BFGS: 1 11:13:51 -298.495066 3.896190 BFGS: 2 11:13:51 -301.607987 2.046059 BFGS: 3 11:13:51 -300.968804 10.363605 BFGS: 4 11:13:51 -302.542022 10.028294 BFGS: 5 11:13:51 -304.043074 6.082327 BFGS: 6 11:13:52 -304.829327 2.794014 BFGS: 7 11:13:52 -305.466409 0.817879 BFGS: 8 11:13:52 -305.580531 2.239413 BFGS: 9 11:13:52 -305.611238 2.270929 BFGS: 10 11:13:52 -305.755119 0.984637 BFGS: 11 11:13:52 -305.936674 0.753414 BFGS: 12 11:13:52 -306.165472 1.471803 BFGS: 13 11:13:52 -306.312977 0.847646 BFGS: 14 11:13:53 -306.402124 0.482522 BFGS: 15 11:13:53 -306.496151 0.397599 BFGS: 16 11:13:54 -306.527573 0.526641 BFGS: 17 11:13:54 -306.558844 0.310849 BFGS: 18 11:13:55 -306.569152 0.284532 BFGS: 19 11:13:55 -306.576287 0.270259 BFGS: 20 11:13:55 -306.586782 0.244900 BFGS: 21 11:13:56 -306.596298 0.180009 BFGS: 22 11:13:56 -306.607899 0.178248 BFGS: 23 11:13:56 -306.621870 0.206149 BFGS: 24 11:13:57 -306.635021 0.271841 BFGS: 25 11:13:57 -306.648178 0.240767 BFGS: 26 11:13:57 -306.662220 0.221654 BFGS: 27 11:13:58 -306.677298 0.245417 BFGS: 28 11:13:58 -306.692935 0.271731 BFGS: 29 11:13:59 -306.708549 0.298114 BFGS: 30 11:13:59 -306.723639 0.323591 BFGS: 31 11:13:59 -306.737800 0.347720 BFGS: 32 11:14:00 -306.751028 0.370033 BFGS: 33 11:14:00 -306.763899 0.394025 BFGS: 34 11:14:00 -306.775344 0.414640 BFGS: 35 11:14:01 -306.785394 0.433350 BFGS: 36 11:14:01 -306.794259 0.448609 BFGS: 37 11:14:01 -306.802260 0.459984 BFGS: 38 11:14:01 -306.809925 0.466475 BFGS: 39 11:14:02 -306.817953 0.466606 BFGS: 40 11:14:02 -306.826208 0.459806 BFGS: 41 11:14:02 -306.835369 0.446861 BFGS: 42 11:14:03 -306.845629 0.428707 BFGS: 43 11:14:03 -306.856892 0.406212 BFGS: 44 11:14:03 -306.868888 0.395113 BFGS: 45 11:14:03 -306.881237 0.419282 BFGS: 46 11:14:04 -306.893496 0.436018 BFGS: 47 11:14:04 -306.905220 0.445898 BFGS: 48 11:14:04 -306.916031 0.449613 BFGS: 49 11:14:05 -306.925680 0.447910 BFGS: 50 11:14:05 -306.934088 0.441536 BFGS: 51 11:14:05 -306.941360 0.431187 BFGS: 52 11:14:05 -306.947775 0.417460 BFGS: 53 11:14:05 -306.953737 0.400841 BFGS: 54 11:14:06 -306.959690 0.381704 BFGS: 55 11:14:06 -306.966019 0.360325 BFGS: 56 11:14:06 -306.972981 0.336839 BFGS: 57 11:14:06 -306.980701 0.311170 BFGS: 58 11:14:07 -306.989193 0.282988 BFGS: 59 11:14:07 -306.994085 0.215544 BFGS: 60 11:14:07 -307.003968 0.236385 BFGS: 61 11:14:07 -307.008339 0.192478 BFGS: 62 11:14:08 -307.014763 0.098956 BFGS: 63 11:14:08 -307.017030 0.110287 BFGS: 64 11:14:08 -307.019820 0.075091 BFGS: 65 11:14:08 -307.022436 0.030830 BFGS: 66 11:14:09 -307.022794 0.026365 BFGS: 67 11:14:09 -307.021321 0.061337 BFGS: 68 11:14:09 -307.023105 0.017136 BFGS: 69 11:14:09 -307.023186 0.014241 BFGS: 70 11:14:10 -307.020940 0.059516 BFGS: 71 11:14:10 -307.022881 0.059204 BFGS: 72 11:14:10 -307.018689 0.064714 BFGS: 73 11:14:10 -307.021586 0.032883 BFGS: 74 11:14:11 -307.021194 0.064824 BFGS: 75 11:14:11 -307.022466 0.020050 BFGS: 76 11:14:12 -307.022771 0.015353 BFGS: 77 11:14:12 -307.020406 0.064702 BFGS: 78 11:14:12 -307.022962 0.014805 BFGS: 79 11:14:13 -307.023075 0.014198 BFGS: 80 11:14:13 -307.018504 0.063737 BFGS: 81 11:14:13 -307.023005 0.057687 BFGS: 82 11:14:14 -307.020399 0.028617 BFGS: 83 11:14:14 -307.021686 0.023420 BFGS: 84 11:14:14 -307.019726 0.062785 BFGS: 85 11:14:14 -307.022441 0.017363 BFGS: 86 11:14:15 -307.022790 0.015505 BFGS: 87 11:14:15 -307.017819 0.064801 BFGS: 88 11:14:15 -307.023045 0.013549 BFGS: 89 11:14:16 -307.023037 0.058351 BFGS: 90 11:14:16 -307.023077 0.013184 BFGS: 91 11:14:16 -307.023102 0.012888 BFGS: 92 11:14:16 -307.016490 0.068685 BFGS: 93 11:14:17 -307.022571 0.059676 BFGS: 94 11:14:17 -307.021042 0.027177 BFGS: 95 11:14:18 -307.021902 0.021705 BFGS: 96 11:14:18 -307.020289 0.064403 BFGS: 97 11:14:18 -307.022500 0.017305 BFGS: 98 11:14:18 -307.022827 0.014613 BFGS: 99 11:14:19 -307.016827 0.068106 BFGS: 100 11:14:19 -307.023139 0.011807 BFGS: 101 11:14:19 -307.022587 0.060211 BFGS: 102 11:14:19 -307.023172 0.011612 BFGS: 103 11:14:20 -307.023197 0.011377 BFGS: 104 11:14:20 -307.017553 0.062882 BFGS: 105 11:14:20 -307.022442 0.059710 BFGS: 106 11:14:20 -307.021157 0.022601 BFGS: 107 11:14:20 -307.021962 0.018768 BFGS: 108 11:14:21 -307.020137 0.060532 BFGS: 109 11:14:21 -307.022530 0.016315 BFGS: 110 11:14:21 -307.022847 0.014620 BFGS: 111 11:14:21 -307.016647 0.063404 BFGS: 112 11:14:22 -307.023152 0.012436 BFGS: 113 11:14:22 -307.022503 0.059222 BFGS: 114 11:14:22 -307.023184 0.012093 BFGS: 115 11:14:22 -307.023209 0.011611 BFGS: 116 11:14:23 -307.019570 0.062824 BFGS: 117 11:14:23 -307.022667 0.059347 BFGS: 118 11:14:23 -307.021030 0.025453 BFGS: 119 11:14:23 -307.021877 0.020935 BFGS: 120 11:14:23 -307.020248 0.062646 BFGS: 121 11:14:24 -307.022476 0.017235 BFGS: 122 11:14:24 -307.022809 0.014873 BFGS: 123 11:14:24 -307.016655 0.066219 BFGS: 124 11:14:24 -307.023129 0.012221 BFGS: 125 11:14:24 -307.022581 0.059745 BFGS: 126 11:14:25 -307.023163 0.011955 BFGS: 127 11:14:25 -307.023190 0.011681 BFGS: 128 11:14:25 -307.017097 0.064279 BFGS: 129 11:14:25 -307.022399 0.059713 BFGS: 130 11:14:25 -307.021145 0.023269 BFGS: 131 11:14:25 -307.021955 0.019596 BFGS: 132 11:14:25 -307.020037 0.061656 BFGS: 133 11:14:26 -307.022527 0.016599 BFGS: 134 11:14:26 -307.022848 0.014597 BFGS: 135 11:14:26 -307.016507 0.064812 BFGS: 136 11:14:26 -307.023155 0.012190 BFGS: 137 11:14:26 -307.022459 0.059539 BFGS: 138 11:14:26 -307.023187 0.011872 BFGS: 139 11:14:27 -307.023183 0.058831 BFGS: 140 11:14:27 -307.023191 0.011814 BFGS: 141 11:14:27 -307.023195 0.011759 BFGS: 142 11:14:27 -307.018372 0.065171 BFGS: 143 11:14:27 -307.022549 0.059720 BFGS: 144 11:14:28 -307.021070 0.026344 BFGS: 145 11:14:28 -307.021909 0.021327 BFGS: 146 11:14:28 -307.020149 0.063813 BFGS: 147 11:14:29 -307.022500 0.017216 BFGS: 148 11:14:29 -307.022828 0.014641 BFGS: 149 11:14:29 -307.016639 0.067470 BFGS: 150 11:14:29 -307.023142 0.011882 BFGS: 151 11:14:29 -307.022540 0.060092 BFGS: 152 11:14:29 -307.023175 0.011656 BFGS: 153 11:14:30 -307.023201 0.011384 BFGS: 154 11:14:30 -307.017835 0.063010 BFGS: 155 11:14:30 -307.022459 0.059687 BFGS: 156 11:14:30 -307.021140 0.022274 BFGS: 157 11:14:30 -307.021950 0.019059 BFGS: 158 11:14:31 -307.020123 0.060874 BFGS: 159 11:14:31 -307.022523 0.016439 BFGS: 160 11:14:31 -307.022843 0.014643 BFGS: 161 11:14:31 -307.016582 0.063831 BFGS: 162 11:14:31 -307.023151 0.012377 BFGS: 163 11:14:32 -307.022492 0.059312 BFGS: 164 11:14:32 -307.023183 0.012044 BFGS: 165 11:14:32 -307.023208 0.011559 BFGS: 166 11:14:33 -307.019618 0.062633 BFGS: 167 11:14:33 -307.022673 0.059347 BFGS: 168 11:14:33 -307.021028 0.025144 BFGS: 169 11:14:33 -307.021873 0.020785 BFGS: 170 11:14:33 -307.020242 0.062436 BFGS: 171 11:14:33 -307.022473 0.017195 BFGS: 172 11:14:33 -307.022807 0.014887 BFGS: 173 11:14:33 -307.016668 0.065921 BFGS: 174 11:14:33 -307.023128 0.012274 BFGS: 175 11:14:34 -307.022586 0.059677 BFGS: 176 11:14:34 -307.023162 0.011999 BFGS: 177 11:14:34 -307.023189 0.011723 BFGS: 178 11:14:34 -307.017052 0.064449 BFGS: 179 11:14:34 -307.022396 0.059711 BFGS: 180 11:14:34 -307.021155 0.023376 BFGS: 181 11:14:34 -307.021959 0.019666 BFGS: 182 11:14:34 -307.020052 0.061791 BFGS: 183 11:14:35 -307.022530 0.016614 BFGS: 184 11:14:35 -307.022850 0.014584 BFGS: 185 11:14:35 -307.016534 0.064966 BFGS: 186 11:14:35 -307.023156 0.012163 BFGS: 187 11:14:35 -307.022461 0.059575 BFGS: 188 11:14:36 -307.023188 0.011847 BFGS: 189 11:14:36 -307.023183 0.058850 BFGS: 190 11:14:36 -307.023192 0.011796 BFGS: 191 11:14:36 -307.023196 0.011745 BFGS: 192 11:14:37 -307.018327 0.064578 BFGS: 193 11:14:37 -307.022542 0.059661 BFGS: 194 11:14:37 -307.021057 0.025711 BFGS: 195 11:14:37 -307.021900 0.021019 BFGS: 196 11:14:37 -307.020063 0.063258 BFGS: 197 11:14:37 -307.022496 0.017143 BFGS: 198 11:14:38 -307.022826 0.014681 BFGS: 199 11:14:38 -307.016529 0.066820 BFGS: 200 11:14:38 -307.023142 0.011985 BFGS: 201 11:14:38 -307.022513 0.059946 BFGS: 202 11:14:38 -307.023175 0.011731 BFGS: 203 11:14:38 -307.023202 0.011423 BFGS: 204 11:14:39 -307.018138 0.063095 BFGS: 205 11:14:39 -307.022487 0.059642 BFGS: 206 11:14:39 -307.021137 0.022739 BFGS: 207 11:14:39 -307.021945 0.019350 BFGS: 208 11:14:39 -307.020177 0.061200 BFGS: 209 11:14:40 -307.022517 0.016559 BFGS: 210 11:14:40 -307.022838 0.014671 BFGS: 211 11:14:40 -307.016642 0.064247 BFGS: 212 11:14:41 -307.023147 0.012346 BFGS: 213 11:14:41 -307.022514 0.059390 BFGS: 214 11:14:41 -307.023180 0.012027 BFGS: 215 11:14:41 -307.023205 0.011656 BFGS: 216 11:14:41 -307.018471 0.063688 BFGS: 217 11:14:41 -307.022526 0.059527 BFGS: 218 11:14:42 -307.021087 0.024607 BFGS: 219 11:14:42 -307.021914 0.020425 BFGS: 220 11:14:42 -307.020102 0.062393 BFGS: 221 11:14:42 -307.022502 0.016965 BFGS: 222 11:14:42 -307.022830 0.014723 BFGS: 223 11:14:42 -307.016561 0.065770 BFGS: 224 11:14:42 -307.023143 0.012161 BFGS: 225 11:14:43 -307.022511 0.059700 BFGS: 226 11:14:43 -307.023176 0.011874 BFGS: 227 11:14:43 -307.023203 0.011538 BFGS: 228 11:14:43 -307.018224 0.063493 BFGS: 229 11:14:43 -307.022496 0.059604 BFGS: 230 11:14:44 -307.021121 0.023619 BFGS: 231 11:14:44 -307.021934 0.019860 BFGS: 232 11:14:44 -307.020144 0.061799 BFGS: 233 11:14:44 -307.022512 0.016747 BFGS: 234 11:14:44 -307.022835 0.014686 BFGS: 235 11:14:44 -307.016611 0.065013 BFGS: 236 11:14:45 -307.023146 0.012245 BFGS: 237 11:14:45 -307.022511 0.059550 BFGS: 238 11:14:45 -307.023179 0.011941 BFGS: 239 11:14:45 -307.023205 0.011582 BFGS: 240 11:14:45 -307.018442 0.063499 BFGS: 241 11:14:45 -307.022522 0.059555 BFGS: 242 11:14:46 -307.021100 0.024114 BFGS: 243 11:14:46 -307.021921 0.020151 BFGS: 244 11:14:46 -307.020128 0.062083 BFGS: 245 11:14:46 -307.022504 0.016867 BFGS: 246 11:14:46 -307.022831 0.014715 BFGS: 247 11:14:46 -307.016592 0.065372 BFGS: 248 11:14:47 -307.023144 0.012215 BFGS: 249 11:14:47 -307.022515 0.059617 BFGS: 250 11:14:47 -307.023177 0.011919 BFGS: 251 11:14:47 -307.023203 0.011581 BFGS: 252 11:14:47 -307.018181 0.063640 BFGS: 253 11:14:47 -307.022492 0.059597 BFGS: 254 11:14:48 -307.021118 0.023834 BFGS: 255 11:14:48 -307.021933 0.019983 BFGS: 256 11:14:48 -307.020122 0.061961 BFGS: 257 11:14:48 -307.022512 0.016787 BFGS: 258 11:14:48 -307.022836 0.014681 BFGS: 259 11:14:48 -307.016590 0.065212 BFGS: 260 11:14:48 -307.023147 0.012211 BFGS: 261 11:14:48 -307.022504 0.059594 BFGS: 262 11:14:48 -307.023180 0.011910 BFGS: 263 11:14:48 -307.023205 0.011539 BFGS: 264 11:14:49 -307.018633 0.063268 BFGS: 265 11:14:49 -307.022544 0.059537 BFGS: 266 11:14:49 -307.021095 0.024029 BFGS: 267 11:14:49 -307.021917 0.020119 BFGS: 268 11:14:49 -307.020155 0.061992 BFGS: 269 11:14:49 -307.022501 0.016870 BFGS: 270 11:14:49 -307.022828 0.014738 BFGS: 271 11:14:49 -307.016615 0.065267 BFGS: 272 11:14:50 -307.023141 0.012249 BFGS: 273 11:14:50 -307.022528 0.059587 BFGS: 274 11:14:50 -307.023175 0.011953 BFGS: 275 11:14:50 -307.023201 0.011630 BFGS: 276 11:14:50 -307.017899 0.063924 BFGS: 277 11:14:50 -307.022462 0.059624 BFGS: 278 11:14:51 -307.021128 0.023835 BFGS: 279 11:14:51 -307.021940 0.019973 BFGS: 280 11:14:51 -307.020089 0.062026 BFGS: 281 11:14:51 -307.022517 0.016762 BFGS: 282 11:14:51 -307.022841 0.014648 BFGS: 283 11:14:51 -307.016562 0.065278 BFGS: 284 11:14:51 -307.023150 0.012173 BFGS: 285 11:14:52 -307.022488 0.059619 BFGS: 286 11:14:52 -307.023183 0.011870 BFGS: 287 11:14:52 -307.023208 0.011373 BFGS: 288 11:14:52 -307.019870 0.062092 BFGS: 289 11:14:52 -307.022708 0.059370 BFGS: 290 11:14:52 -307.021034 0.024258 BFGS: 291 11:14:53 -307.021873 0.020329 BFGS: 292 11:14:53 -307.020301 0.061836 BFGS: 293 11:14:53 -307.022470 0.017055 BFGS: 294 11:14:53 -307.022803 0.014913 BFGS: 295 11:14:53 -307.016736 0.065141 BFGS: 296 11:14:53 -307.023124 0.012412 BFGS: 297 11:14:53 -307.022610 0.059501 BFGS: 298 11:14:53 -307.023158 0.012119 BFGS: 299 11:14:54 -307.023185 0.011840 BFGS: 300 11:14:54 -307.016891 0.064853 BFGS: 301 11:14:54 -307.022390 0.059700 BFGS: 302 11:14:54 -307.021156 0.023724 BFGS: 303 11:14:54 -307.021960 0.019879 BFGS: 304 11:14:54 -307.020023 0.062099 BFGS: 305 11:14:54 -307.022531 0.016679 BFGS: 306 11:14:54 -307.022852 0.014569 BFGS: 307 11:14:54 -307.016507 0.065337 BFGS: 308 11:14:54 -307.023158 0.012098 BFGS: 309 11:14:54 -307.022451 0.059658 BFGS: 310 11:14:54 -307.023190 0.011784 BFGS: 311 11:14:55 -307.023174 0.058896 BFGS: 312 11:14:55 -307.023194 0.011743 BFGS: 313 11:14:55 -307.023197 0.011696 BFGS: 314 11:14:55 -307.018496 0.063203 BFGS: 315 11:14:55 -307.022557 0.059518 BFGS: 316 11:14:55 -307.021082 0.024020 BFGS: 317 11:14:55 -307.021909 0.020167 BFGS: 318 11:14:55 -307.020114 0.061949 BFGS: 319 11:14:55 -307.022497 0.016905 BFGS: 320 11:14:55 -307.022825 0.014755 BFGS: 321 11:14:55 -307.016573 0.065335 BFGS: 322 11:14:55 -307.023140 0.012243 BFGS: 323 11:14:56 -307.022522 0.059604 BFGS: 324 11:14:56 -307.023174 0.011943 BFGS: 325 11:14:56 -307.023200 0.011618 BFGS: 326 11:14:56 -307.017932 0.063872 BFGS: 327 11:14:56 -307.022465 0.059622 BFGS: 328 11:14:56 -307.021139 0.023702 BFGS: 329 11:14:56 -307.021945 0.019905 BFGS: 330 11:14:56 -307.020125 0.061964 BFGS: 331 11:14:56 -307.022520 0.016736 BFGS: 332 11:14:57 -307.022842 0.014646 BFGS: 333 11:14:57 -307.016596 0.065206 BFGS: 334 11:14:57 -307.023151 0.012186 BFGS: 335 11:14:57 -307.022495 0.059602 BFGS: 336 11:14:57 -307.023183 0.011881 BFGS: 337 11:14:57 -307.023208 0.011439 BFGS: 338 11:14:58 -307.019435 0.062511 BFGS: 339 11:14:58 -307.022648 0.059430 BFGS: 340 11:14:58 -307.021052 0.024222 BFGS: 341 11:14:58 -307.021886 0.020288 BFGS: 342 11:14:58 -307.020219 0.061936 BFGS: 343 11:14:58 -307.022480 0.016998 BFGS: 344 11:14:59 -307.022812 0.014845 BFGS: 345 11:14:59 -307.016664 0.065232 BFGS: 346 11:14:59 -307.023131 0.012342 BFGS: 347 11:14:59 -307.022573 0.059544 BFGS: 348 11:14:59 -307.023165 0.012047 BFGS: 349 11:14:59 -307.023192 0.011757 BFGS: 350 11:14:59 -307.017195 0.064552 BFGS: 351 11:14:59 -307.022404 0.059684 BFGS: 352 11:15:00 -307.021156 0.023680 BFGS: 353 11:15:00 -307.021959 0.019870 BFGS: 354 11:15:00 -307.020046 0.062062 BFGS: 355 11:15:00 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6918 11:23:19 -307.022526 0.016692 BFGS: 6919 11:23:19 -307.022844 0.014646 BFGS: 6920 11:23:19 -307.016576 0.065031 BFGS: 6921 11:23:19 -307.023150 0.012232 BFGS: 6922 11:23:19 -307.022483 0.059534 BFGS: 6923 11:23:19 -307.023183 0.011896 BFGS: 6924 11:23:19 -307.023205 0.058830 BFGS: 6925 11:23:19 -307.023187 0.011842 BFGS: 6926 11:23:19 -307.023191 0.011796 BFGS: 6927 11:23:19 -307.017824 0.064387 BFGS: 6928 11:23:19 -307.022488 0.059597 BFGS: 6929 11:23:19 -307.021146 0.023973 BFGS: 6930 11:23:19 -307.021946 0.020151 BFGS: 6931 11:23:19 -307.020128 0.062106 BFGS: 6932 11:23:20 -307.022517 0.016887 BFGS: 6933 11:23:20 -307.022839 0.014722 BFGS: 6934 11:23:20 -307.016559 0.065631 BFGS: 6935 11:23:20 -307.023150 0.012187 BFGS: 6936 11:23:20 -307.022487 0.059655 BFGS: 6937 11:23:20 -307.023183 0.011847 BFGS: 6938 11:23:20 -307.023209 0.011310 BFGS: 6939 11:23:20 -307.020072 0.062048 BFGS: 6940 11:23:20 -307.022737 0.059372 BFGS: 6941 11:23:20 -307.021028 0.024183 BFGS: 6942 11:23:20 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0.012006 BFGS: 7040 11:23:25 -307.023203 0.011623 BFGS: 7041 11:23:25 -307.018949 0.062502 BFGS: 7042 11:23:25 -307.022582 0.059316 BFGS: 7043 11:23:25 -307.021133 0.023095 BFGS: 7044 11:23:25 -307.021934 0.019667 BFGS: 7045 11:23:25 -307.020205 0.061331 BFGS: 7046 11:23:25 -307.022505 0.016733 BFGS: 7047 11:23:25 -307.022826 0.014769 BFGS: 7048 11:23:25 -307.016655 0.064452 BFGS: 7049 11:23:25 -307.023135 0.012438 BFGS: 7050 11:23:25 -307.022544 0.059335 BFGS: 7051 11:23:25 -307.023169 0.012115 BFGS: 7052 11:23:25 -307.023195 0.011804 BFGS: 7053 11:23:26 -307.017589 0.064109 BFGS: 7054 11:23:26 -307.022431 0.059517 BFGS: 7055 11:23:26 -307.021179 0.023429 BFGS: 7056 11:23:26 -307.021966 0.019831 BFGS: 7057 11:23:26 -307.020081 0.061784 BFGS: 7058 11:23:26 -307.022530 0.016742 BFGS: 7059 11:23:26 -307.022847 0.014676 BFGS: 7060 11:23:26 -307.016556 0.065131 BFGS: 7061 11:23:26 -307.023153 0.012235 BFGS: 7062 11:23:26 -307.022468 0.059534 BFGS: 7063 11:23:26 -307.023185 0.011891 BFGS: 7064 11:23:26 -307.023189 0.058821 BFGS: 7065 11:23:26 -307.023189 0.011834 BFGS: 7066 11:23:26 -307.023193 0.011783 BFGS: 7067 11:23:26 -307.018149 0.064495 BFGS: 7068 11:23:26 -307.022520 0.059607 BFGS: 7069 11:23:26 -307.021118 0.024660 BFGS: 7070 11:23:26 -307.021929 0.020613 BFGS: 7071 11:23:26 -307.020239 0.062328 BFGS: 7072 11:23:26 -307.022505 0.017162 BFGS: 7073 11:23:26 -307.022829 0.014879 BFGS: 7074 11:23:26 -307.016713 0.066174 BFGS: 7075 11:23:27 -307.023144 0.012222 BFGS: 7076 11:23:27 -307.022539 0.059734 BFGS: 7077 11:23:27 -307.023177 0.011877 BFGS: 7078 11:23:27 -307.023203 0.011535 BFGS: 7079 11:23:27 -307.017980 0.064460 BFGS: 7080 11:23:27 -307.022474 0.059743 BFGS: 7081 11:23:27 -307.021119 0.024147 BFGS: 7082 11:23:27 -307.021934 0.020246 BFGS: 7083 11:23:27 -307.020076 0.062318 BFGS: 7084 11:23:27 -307.022516 0.016898 BFGS: 7085 11:23:27 -307.022842 0.014674 BFGS: 7086 11:23:27 -307.016506 0.065957 BFGS: 7087 11:23:27 -307.023155 0.012081 BFGS: 7088 11:23:27 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7283 11:23:37 -307.017201 0.067334 BFGS: 7284 11:23:38 -307.022494 0.060351 BFGS: 7285 11:23:38 -307.021414 0.023911 BFGS: 7286 11:23:38 -307.022095 0.019978 BFGS: 7287 11:23:38 -307.020514 0.063129 BFGS: 7288 11:23:38 -307.022589 0.016616 BFGS: 7289 11:23:38 -307.022873 0.014379 BFGS: 7290 11:23:38 -307.017339 0.067026 BFGS: 7291 11:23:38 -307.023154 0.011806 BFGS: 7292 11:23:38 -307.022634 0.060169 BFGS: 7293 11:23:38 -307.023184 0.011501 BFGS: 7294 11:23:38 -307.023208 0.011212 BFGS: 7295 11:23:38 -307.017699 0.064963 BFGS: 7296 11:23:38 -307.022457 0.060111 BFGS: 7297 11:23:38 -307.021150 0.023508 BFGS: 7298 11:23:38 -307.021955 0.019726 BFGS: 7299 11:23:38 -307.020067 0.062460 BFGS: 7300 11:23:38 -307.022529 0.016506 BFGS: 7301 11:23:38 -307.022852 0.014362 BFGS: 7302 11:23:39 -307.016501 0.065832 BFGS: 7303 11:23:39 -307.023161 0.011865 BFGS: 7304 11:23:39 -307.022466 0.059925 BFGS: 7305 11:23:39 -307.023193 0.011538 BFGS: 7306 11:23:39 -307.023192 0.059153 BFGS: 7307 11:23:39 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7356 11:23:41 -307.023178 0.058710 BFGS: 7357 11:23:41 -307.023188 0.011941 BFGS: 7358 11:23:41 -307.023191 0.011882 BFGS: 7359 11:23:41 -307.018721 0.065464 BFGS: 7360 11:23:41 -307.022597 0.059651 BFGS: 7361 11:23:41 -307.021473 0.024920 BFGS: 7362 11:23:42 -307.022126 0.020792 BFGS: 7363 11:23:42 -307.020874 0.062690 BFGS: 7364 11:23:42 -307.022596 0.017262 BFGS: 7365 11:23:42 -307.022867 0.014936 BFGS: 7366 11:23:42 -307.018042 0.066919 BFGS: 7367 11:23:42 -307.023134 0.012291 BFGS: 7368 11:23:42 -307.022774 0.059804 BFGS: 7369 11:23:42 -307.023164 0.011963 BFGS: 7370 11:23:42 -307.023187 0.011686 BFGS: 7371 11:23:42 -307.017322 0.066928 BFGS: 7372 11:23:42 -307.022475 0.060086 BFGS: 7373 11:23:42 -307.021410 0.024224 BFGS: 7374 11:23:42 -307.022095 0.020261 BFGS: 7375 11:23:42 -307.020540 0.062903 BFGS: 7376 11:23:42 -307.022588 0.016857 BFGS: 7377 11:23:42 -307.022873 0.014587 BFGS: 7378 11:23:42 -307.017444 0.066914 BFGS: 7379 11:23:42 -307.023152 0.011972 BFGS: 7380 11:23:42 -307.022640 0.060019 BFGS: 7381 11:23:42 -307.023182 0.011648 BFGS: 7382 11:23:42 -307.023205 0.011345 BFGS: 7383 11:23:43 -307.017802 0.065353 BFGS: 7384 11:23:43 -307.022470 0.060049 BFGS: 7385 11:23:43 -307.021180 0.024201 BFGS: 7386 11:23:43 -307.021968 0.020211 BFGS: 7387 11:23:43 -307.020173 0.062722 BFGS: 7388 11:23:43 -307.022531 0.016803 BFGS: 7389 11:23:43 -307.022849 0.014540 BFGS: 7390 11:23:43 -307.016636 0.066511 BFGS: 7391 11:23:43 -307.023158 0.011906 BFGS: 7392 11:23:43 -307.022497 0.059996 BFGS: 7393 11:23:43 -307.023190 0.011568 BFGS: 7394 11:23:43 -307.023211 0.059153 BFGS: 7395 11:23:43 -307.023194 0.011534 BFGS: 7396 11:23:43 -307.023198 0.011503 BFGS: 7397 11:23:43 -307.018533 0.060668 BFGS: 7398 11:23:43 -307.022603 0.059272 BFGS: 7399 11:23:43 -307.021000 0.030611 BFGS: 7400 11:23:43 -307.021950 0.023390 BFGS: 7401 11:23:43 -307.019891 0.059622 BFGS: 7402 11:23:43 -307.022569 0.017418 BFGS: 7403 11:23:44 -307.022883 0.013804 BFGS: 7404 11:23:44 -307.016958 0.064508 BFGS: 7405 11:23:44 -307.023142 0.012406 BFGS: 7406 11:23:44 -307.022600 0.058730 BFGS: 7407 11:23:44 -307.023169 0.012202 BFGS: 7408 11:23:44 -307.023190 0.011986 BFGS: 7409 11:23:44 -307.018138 0.061279 BFGS: 7410 11:23:44 -307.022518 0.058951 BFGS: 7411 11:23:44 -307.021114 0.026028 BFGS: 7412 11:23:44 -307.021962 0.020588 BFGS: 7413 11:23:44 -307.019987 0.060002 BFGS: 7414 11:23:44 -307.022541 0.015982 BFGS: 7415 11:23:44 -307.022852 0.014406 BFGS: 7416 11:23:44 -307.016297 0.063598 BFGS: 7417 11:23:44 -307.023142 0.012602 BFGS: 7418 11:23:44 -307.022469 0.058790 BFGS: 7419 11:23:44 -307.023172 0.012317 BFGS: 7420 11:23:44 -307.023194 0.058396 BFGS: 7421 11:23:44 -307.023177 0.012244 BFGS: 7422 11:23:44 -307.023181 0.012183 BFGS: 7423 11:23:44 -307.019007 0.066175 BFGS: 7424 11:23:45 -307.022655 0.059543 BFGS: 7425 11:23:45 -307.021635 0.025328 BFGS: 7426 11:23:45 -307.022240 0.020963 BFGS: 7427 11:23:45 -307.021202 0.062825 BFGS: 7428 11:23:45 -307.022667 0.017272 BFGS: 7429 11:23:45 -307.022909 0.014897 BFGS: 7430 11:23:45 -307.018758 0.067378 BFGS: 7431 11:23:45 -307.023144 0.012265 BFGS: 7432 11:23:45 -307.022849 0.059820 BFGS: 7433 11:23:45 -307.023169 0.011943 BFGS: 7434 11:23:45 -307.023189 0.011675 BFGS: 7435 11:23:45 -307.018212 0.067259 BFGS: 7436 11:23:45 -307.022600 0.060103 BFGS: 7437 11:23:45 -307.021609 0.024418 BFGS: 7438 11:23:45 -307.022214 0.020339 BFGS: 7439 11:23:45 -307.020989 0.063130 BFGS: 7440 11:23:45 -307.022649 0.016867 BFGS: 7441 11:23:45 -307.022899 0.014583 BFGS: 7442 11:23:45 -307.018328 0.067403 BFGS: 7443 11:23:45 -307.023145 0.012019 BFGS: 7444 11:23:45 -307.022816 0.060054 BFGS: 7445 11:23:46 -307.023171 0.011717 BFGS: 7446 11:23:46 -307.023192 0.011462 BFGS: 7447 11:23:46 -307.017410 0.067091 BFGS: 7448 11:23:46 -307.022493 0.060284 BFGS: 7449 11:23:46 -307.021431 0.023996 BFGS: 7450 11:23:46 -307.022105 0.020058 BFGS: 7451 11:23:46 -307.020547 0.063077 BFGS: 7452 11:23:46 -307.022593 0.016686 BFGS: 7453 11:23:46 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-307.016563 0.065270 BFGS: 7819 11:24:04 -307.023147 0.012234 BFGS: 7820 11:24:04 -307.022496 0.059577 BFGS: 7821 11:24:04 -307.023180 0.011899 BFGS: 7822 11:24:04 -307.023206 0.011496 BFGS: 7823 11:24:04 -307.018949 0.063035 BFGS: 7824 11:24:04 -307.022583 0.059488 BFGS: 7825 11:24:04 -307.021095 0.023803 BFGS: 7826 11:24:04 -307.021913 0.020095 BFGS: 7827 11:24:04 -307.020180 0.061821 BFGS: 7828 11:24:04 -307.022497 0.016913 BFGS: 7829 11:24:05 -307.022824 0.014794 BFGS: 7830 11:24:05 -307.016602 0.065248 BFGS: 7831 11:24:05 -307.023140 0.012304 BFGS: 7832 11:24:05 -307.022530 0.059549 BFGS: 7833 11:24:05 -307.023173 0.011971 BFGS: 7834 11:24:05 -307.023200 0.011643 BFGS: 7835 11:24:05 -307.017791 0.064170 BFGS: 7836 11:24:05 -307.022452 0.059630 BFGS: 7837 11:24:05 -307.021154 0.023588 BFGS: 7838 11:24:05 -307.021953 0.019902 BFGS: 7839 11:24:05 -307.020077 0.061960 BFGS: 7840 11:24:05 -307.022524 0.016746 BFGS: 7841 11:24:05 -307.022845 0.014641 BFGS: 7842 11:24:05 -307.016522 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8013 11:24:14 -307.021121 0.023558 BFGS: 8014 11:24:14 -307.021929 0.019926 BFGS: 8015 11:24:14 -307.020148 0.061750 BFGS: 8016 11:24:14 -307.022507 0.016812 BFGS: 8017 11:24:14 -307.022832 0.014734 BFGS: 8018 11:24:14 -307.016586 0.065091 BFGS: 8019 11:24:14 -307.023144 0.012287 BFGS: 8020 11:24:15 -307.022512 0.059525 BFGS: 8021 11:24:15 -307.023177 0.011954 BFGS: 8022 11:24:15 -307.023203 0.011603 BFGS: 8023 11:24:15 -307.018240 0.063672 BFGS: 8024 11:24:15 -307.022498 0.059553 BFGS: 8025 11:24:15 -307.021143 0.023587 BFGS: 8026 11:24:15 -307.021944 0.019924 BFGS: 8027 11:24:15 -307.020124 0.061858 BFGS: 8028 11:24:15 -307.022516 0.016787 BFGS: 8029 11:24:15 -307.022838 0.014695 BFGS: 8030 11:24:15 -307.016566 0.065223 BFGS: 8031 11:24:15 -307.023148 0.012235 BFGS: 8032 11:24:15 -307.022494 0.059568 BFGS: 8033 11:24:15 -307.023181 0.011900 BFGS: 8034 11:24:15 -307.023207 0.011483 BFGS: 8035 11:24:15 -307.019110 0.062870 BFGS: 8036 11:24:15 -307.022604 0.059460 BFGS: 8037 11:24:15 -307.021098 0.023778 BFGS: 8038 11:24:15 -307.021913 0.020087 BFGS: 8039 11:24:15 -307.020213 0.061780 BFGS: 8040 11:24:15 -307.022495 0.016921 BFGS: 8041 11:24:16 -307.022821 0.014812 BFGS: 8042 11:24:16 -307.016643 0.065185 BFGS: 8043 11:24:16 -307.023137 0.012335 BFGS: 8044 11:24:16 -307.022546 0.059525 BFGS: 8045 11:24:16 -307.023171 0.012005 BFGS: 8046 11:24:16 -307.023197 0.011691 BFGS: 8047 11:24:16 -307.017550 0.064372 BFGS: 8048 11:24:16 -307.022430 0.059644 BFGS: 8049 11:24:16 -307.021166 0.023520 BFGS: 8050 11:24:16 -307.021961 0.019856 BFGS: 8051 11:24:16 -307.020062 0.061954 BFGS: 8052 11:24:16 -307.022529 0.016717 BFGS: 8053 11:24:16 -307.022848 0.014620 BFGS: 8054 11:24:16 -307.016519 0.065329 BFGS: 8055 11:24:16 -307.023155 0.012153 BFGS: 8056 11:24:16 -307.022459 0.059621 BFGS: 8057 11:24:16 -307.023188 0.011809 BFGS: 8058 11:24:16 -307.023183 0.058891 BFGS: 8059 11:24:16 -307.023192 0.011755 BFGS: 8060 11:24:16 -307.023196 0.011708 BFGS: 8061 11:24:17 -307.018236 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8086 11:24:18 -307.022598 0.059453 BFGS: 8087 11:24:18 -307.021110 0.023702 BFGS: 8088 11:24:18 -307.021919 0.020035 BFGS: 8089 11:24:18 -307.020218 0.061755 BFGS: 8090 11:24:18 -307.022498 0.016892 BFGS: 8091 11:24:18 -307.022823 0.014799 BFGS: 8092 11:24:18 -307.016653 0.065127 BFGS: 8093 11:24:18 -307.023137 0.012338 BFGS: 8094 11:24:18 -307.022546 0.059512 BFGS: 8095 11:24:18 -307.023171 0.012010 BFGS: 8096 11:24:18 -307.023197 0.011697 BFGS: 8097 11:24:18 -307.017563 0.064321 BFGS: 8098 11:24:18 -307.022431 0.059631 BFGS: 8099 11:24:18 -307.021165 0.023495 BFGS: 8100 11:24:19 -307.021960 0.019843 BFGS: 8101 11:24:19 -307.020061 0.061926 BFGS: 8102 11:24:19 -307.022528 0.016714 BFGS: 8103 11:24:19 -307.022848 0.014624 BFGS: 8104 11:24:19 -307.016518 0.065291 BFGS: 8105 11:24:19 -307.023155 0.012162 BFGS: 8106 11:24:19 -307.022460 0.059609 BFGS: 8107 11:24:19 -307.023188 0.011819 BFGS: 8108 11:24:19 -307.023183 0.058883 BFGS: 8109 11:24:19 -307.023192 0.011764 BFGS: 8110 11:24:19 -307.023195 0.011716 BFGS: 8111 11:24:19 -307.018229 0.063671 BFGS: 8112 11:24:19 -307.022527 0.059533 BFGS: 8113 11:24:19 -307.021148 0.023504 BFGS: 8114 11:24:19 -307.021944 0.019869 BFGS: 8115 11:24:19 -307.020170 0.061801 BFGS: 8116 11:24:19 -307.022513 0.016767 BFGS: 8117 11:24:19 -307.022834 0.014699 BFGS: 8118 11:24:19 -307.016611 0.065104 BFGS: 8119 11:24:19 -307.023144 0.012266 BFGS: 8120 11:24:20 -307.022513 0.059537 BFGS: 8121 11:24:20 -307.023177 0.011938 BFGS: 8122 11:24:20 -307.023203 0.011585 BFGS: 8123 11:24:20 -307.018324 0.063555 BFGS: 8124 11:24:20 -307.022508 0.059546 BFGS: 8125 11:24:20 -307.021131 0.023578 BFGS: 8126 11:24:20 -307.021937 0.019927 BFGS: 8127 11:24:20 -307.020119 0.061823 BFGS: 8128 11:24:20 -307.022513 0.016796 BFGS: 8129 11:24:20 -307.022837 0.014705 BFGS: 8130 11:24:20 -307.016563 0.065193 BFGS: 8131 11:24:20 -307.023147 0.012244 BFGS: 8132 11:24:20 -307.022496 0.059561 BFGS: 8133 11:24:20 -307.023180 0.011908 BFGS: 8134 11:24:20 -307.023206 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0.059489 BFGS: 8573 11:24:42 -307.023181 0.011926 BFGS: 8574 11:24:42 -307.023207 0.011420 BFGS: 8575 11:24:42 -307.019925 0.061962 BFGS: 8576 11:24:42 -307.022714 0.059293 BFGS: 8577 11:24:42 -307.021069 0.023766 BFGS: 8578 11:24:42 -307.021889 0.020128 BFGS: 8579 11:24:42 -307.020322 0.061551 BFGS: 8580 11:24:42 -307.022476 0.017007 BFGS: 8581 11:24:42 -307.022805 0.014930 BFGS: 8582 11:24:42 -307.016743 0.064893 BFGS: 8583 11:24:42 -307.023123 0.012486 BFGS: 8584 11:24:42 -307.022607 0.059405 BFGS: 8585 11:24:42 -307.023158 0.012162 BFGS: 8586 11:24:42 -307.023185 0.011876 BFGS: 8587 11:24:42 -307.016912 0.064873 BFGS: 8588 11:24:42 -307.022390 0.059638 BFGS: 8589 11:24:42 -307.021184 0.023424 BFGS: 8590 11:24:42 -307.021973 0.019791 BFGS: 8591 11:24:43 -307.020029 0.061925 BFGS: 8592 11:24:43 -307.022536 0.016679 BFGS: 8593 11:24:43 -307.022854 0.014597 BFGS: 8594 11:24:43 -307.016495 0.065274 BFGS: 8595 11:24:43 -307.023159 0.012143 BFGS: 8596 11:24:43 -307.022441 0.059605 BFGS: 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8670 11:24:46 -307.016515 0.065233 BFGS: 8671 11:24:46 -307.023155 0.012180 BFGS: 8672 11:24:47 -307.022458 0.059587 BFGS: 8673 11:24:47 -307.023187 0.011835 BFGS: 8674 11:24:47 -307.023182 0.058866 BFGS: 8675 11:24:47 -307.023192 0.011779 BFGS: 8676 11:24:47 -307.023195 0.011729 BFGS: 8677 11:24:47 -307.018276 0.063866 BFGS: 8678 11:24:47 -307.022532 0.059546 BFGS: 8679 11:24:47 -307.021148 0.023857 BFGS: 8680 11:24:47 -307.021943 0.020085 BFGS: 8681 11:24:47 -307.020189 0.061986 BFGS: 8682 11:24:47 -307.022512 0.016875 BFGS: 8683 11:24:47 -307.022832 0.014747 BFGS: 8684 11:24:47 -307.016630 0.065421 BFGS: 8685 11:24:47 -307.023144 0.012253 BFGS: 8686 11:24:47 -307.022518 0.059592 BFGS: 8687 11:24:47 -307.023177 0.011923 BFGS: 8688 11:24:47 -307.023203 0.011573 BFGS: 8689 11:24:47 -307.018238 0.063759 BFGS: 8690 11:24:47 -307.022498 0.059592 BFGS: 8691 11:24:47 -307.021121 0.023740 BFGS: 8692 11:24:47 -307.021933 0.020026 BFGS: 8693 11:24:48 -307.020098 0.061932 BFGS: 8694 11:24:48 -307.022513 0.016839 BFGS: 8695 11:24:48 -307.022838 0.014711 BFGS: 8696 11:24:48 -307.016543 0.065385 BFGS: 8697 11:24:48 -307.023150 0.012211 BFGS: 8698 11:24:48 -307.022487 0.059612 BFGS: 8699 11:24:48 -307.023183 0.011868 BFGS: 8700 11:24:48 -307.023208 0.011392 BFGS: 8701 11:24:48 -307.019608 0.062493 BFGS: 8702 11:24:48 -307.022671 0.059427 BFGS: 8703 11:24:48 -307.021079 0.023974 BFGS: 8704 11:24:48 -307.021897 0.020220 BFGS: 8705 11:24:48 -307.020286 0.061820 BFGS: 8706 11:24:48 -307.022483 0.017006 BFGS: 8707 11:24:48 -307.022811 0.014873 BFGS: 8708 11:24:48 -307.016701 0.065267 BFGS: 8709 11:24:48 -307.023130 0.012373 BFGS: 8710 11:24:48 -307.022582 0.059529 BFGS: 8711 11:24:48 -307.023164 0.012047 BFGS: 8712 11:24:48 -307.023191 0.011752 BFGS: 8713 11:24:49 -307.017127 0.064776 BFGS: 8714 11:24:49 -307.022400 0.059697 BFGS: 8715 11:24:49 -307.021170 0.023469 BFGS: 8716 11:24:49 -307.021965 0.019807 BFGS: 8717 11:24:49 -307.020025 0.061994 BFGS: 8718 11:24:49 -307.022534 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8743 11:24:50 -307.020053 0.061696 BFGS: 8744 11:24:50 -307.022530 0.016621 BFGS: 8745 11:24:50 -307.022849 0.014599 BFGS: 8746 11:24:50 -307.016522 0.064920 BFGS: 8747 11:24:50 -307.023154 0.012209 BFGS: 8748 11:24:50 -307.022462 0.059523 BFGS: 8749 11:24:50 -307.023186 0.011869 BFGS: 8750 11:24:50 -307.023185 0.058835 BFGS: 8751 11:24:50 -307.023191 0.011811 BFGS: 8752 11:24:50 -307.023194 0.011761 BFGS: 8753 11:24:50 -307.018256 0.064140 BFGS: 8754 11:24:51 -307.022533 0.059555 BFGS: 8755 11:24:51 -307.021167 0.025182 BFGS: 8756 11:24:51 -307.021955 0.020239 BFGS: 8757 11:24:51 -307.020221 0.062194 BFGS: 8758 11:24:51 -307.022516 0.016927 BFGS: 8759 11:24:51 -307.022832 0.014762 BFGS: 8760 11:24:51 -307.016658 0.065686 BFGS: 8761 11:24:51 -307.023142 0.012240 BFGS: 8762 11:24:51 -307.022524 0.059633 BFGS: 8763 11:24:51 -307.023176 0.011912 BFGS: 8764 11:24:51 -307.023202 0.011571 BFGS: 8765 11:24:51 -307.018165 0.063841 BFGS: 8766 11:24:51 -307.022491 0.059614 BFGS: 8767 11:24:51 -307.021098 0.023846 BFGS: 8768 11:24:51 -307.021923 0.020086 BFGS: 8769 11:24:51 -307.020057 0.061961 BFGS: 8770 11:24:51 -307.022511 0.016865 BFGS: 8771 11:24:51 -307.022839 0.014721 BFGS: 8772 11:24:51 -307.016503 0.065461 BFGS: 8773 11:24:51 -307.023152 0.012198 BFGS: 8774 11:24:51 -307.022475 0.059632 BFGS: 8775 11:24:52 -307.023185 0.011845 BFGS: 8776 11:24:52 -307.023204 0.058887 BFGS: 8777 11:24:52 -307.023189 0.011788 BFGS: 8778 11:24:52 -307.023193 0.011741 BFGS: 8779 11:24:52 -307.018255 0.067532 BFGS: 8780 11:24:52 -307.022554 0.059547 BFGS: 8781 11:24:52 -307.021226 0.038243 BFGS: 8782 11:24:52 -307.021999 0.024556 BFGS: 8783 11:24:52 -307.020302 0.065061 BFGS: 8784 11:24:52 -307.022536 0.016581 BFGS: 8785 11:24:52 -307.022837 0.014576 BFGS: 8786 11:24:52 -307.016766 0.068483 BFGS: 8787 11:24:52 -307.023136 0.012264 BFGS: 8788 11:24:52 -307.022561 0.059546 BFGS: 8789 11:24:52 -307.023170 0.011964 BFGS: 8790 11:24:52 -307.023196 0.011673 BFGS: 8791 11:24:52 -307.017788 0.063612 BFGS: 8792 11:24:52 -307.022460 0.059542 BFGS: 8793 11:24:52 -307.021063 0.026029 BFGS: 8794 11:24:52 -307.021916 0.019759 BFGS: 8795 11:24:53 -307.019930 0.061613 BFGS: 8796 11:24:53 -307.022517 0.016652 BFGS: 8797 11:24:53 -307.022847 0.014634 BFGS: 8798 11:24:53 -307.016369 0.064844 BFGS: 8799 11:24:53 -307.023158 0.012252 BFGS: 8800 11:24:53 -307.022437 0.059485 BFGS: 8801 11:24:53 -307.023190 0.011884 BFGS: 8802 11:24:53 -307.023170 0.058820 BFGS: 8803 11:24:53 -307.023194 0.011807 BFGS: 8804 11:24:53 -307.023197 0.011744 BFGS: 8805 11:24:53 -307.020208 0.077330 BFGS: 8806 11:24:53 -307.022818 0.059329 BFGS: 8807 11:24:53 -307.021094 0.092648 BFGS: 8808 11:24:53 -307.022033 0.051295 BFGS: 8809 11:24:53 -307.020483 0.093253 BFGS: 8810 11:24:53 -307.022585 0.021791 BFGS: 8811 11:24:53 -307.022852 0.014607 BFGS: 8812 11:24:53 -307.018378 0.100066 BFGS: 8813 11:24:53 -307.023076 0.013567 BFGS: 8814 11:24:53 -307.023040 0.059472 BFGS: 8815 11:24:53 -307.023106 0.012490 BFGS: 8816 11:24:54 -307.023129 0.012282 BFGS: 8817 11:24:54 -307.017381 0.064458 BFGS: 8818 11:24:54 -307.022649 0.059462 BFGS: 8819 11:24:54 -307.020704 0.058075 BFGS: 8820 11:24:54 -307.021772 0.032175 BFGS: 8821 11:24:54 -307.019774 0.062139 BFGS: 8822 11:24:54 -307.022478 0.016959 BFGS: 8823 11:24:54 -307.022836 0.014741 BFGS: 8824 11:24:54 -307.016733 0.065176 BFGS: 8825 11:24:54 -307.023140 0.014783 BFGS: 8826 11:24:54 -307.022599 0.059339 BFGS: 8827 11:24:54 -307.023172 0.013808 BFGS: 8828 11:24:54 -307.023197 0.013119 BFGS: 8829 11:24:54 -307.017560 0.064944 BFGS: 8830 11:24:54 -307.022445 0.059635 BFGS: 8831 11:24:54 -307.021237 0.037637 BFGS: 8832 11:24:54 -307.022010 0.026442 BFGS: 8833 11:24:54 -307.020207 0.062388 BFGS: 8834 11:24:54 -307.022552 0.017290 BFGS: 8835 11:24:54 -307.022855 0.014596 BFGS: 8836 11:24:55 -307.016735 0.069623 BFGS: 8837 11:24:55 -307.023149 0.012122 BFGS: 8838 11:24:55 -307.022516 0.059732 BFGS: 8839 11:24:55 -307.023181 0.011800 BFGS: 8840 11:24:55 -307.023206 0.011386 BFGS: 8841 11:24:55 -307.019274 0.062738 BFGS: 8842 11:24:55 -307.022625 0.059516 BFGS: 8843 11:24:55 -307.021053 0.023835 BFGS: 8844 11:24:55 -307.021889 0.020100 BFGS: 8845 11:24:55 -307.020172 0.061784 BFGS: 8846 11:24:55 -307.022487 0.016906 BFGS: 8847 11:24:55 -307.022820 0.014792 BFGS: 8848 11:24:55 -307.016563 0.065183 BFGS: 8849 11:24:55 -307.023139 0.012313 BFGS: 8850 11:24:55 -307.022533 0.059539 BFGS: 8851 11:24:55 -307.023173 0.011980 BFGS: 8852 11:24:55 -307.023200 0.011656 BFGS: 8853 11:24:55 -307.017685 0.064263 BFGS: 8854 11:24:55 -307.022442 0.059646 BFGS: 8855 11:24:55 -307.021167 0.023526 BFGS: 8856 11:24:55 -307.021961 0.019853 BFGS: 8857 11:24:56 -307.020081 0.061966 BFGS: 8858 11:24:56 -307.022528 0.016710 BFGS: 8859 11:24:56 -307.022847 0.014613 BFGS: 8860 11:24:56 -307.016538 0.065335 BFGS: 8861 11:24:56 -307.023154 0.012149 BFGS: 8862 11:24:56 -307.022469 0.059630 BFGS: 8863 11:24:56 -307.023186 0.011811 BFGS: 8864 11:24:56 -307.023192 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-307.023146 0.012233 BFGS: 8914 11:24:58 -307.022509 0.059621 BFGS: 8915 11:24:58 -307.023179 0.011895 BFGS: 8916 11:24:58 -307.023205 0.011516 BFGS: 8917 11:24:58 -307.018630 0.063491 BFGS: 8918 11:24:59 -307.022544 0.059566 BFGS: 8919 11:24:59 -307.021109 0.023915 BFGS: 8920 11:24:59 -307.021922 0.020148 BFGS: 8921 11:24:59 -307.020150 0.061976 BFGS: 8922 11:24:59 -307.022504 0.016916 BFGS: 8923 11:24:59 -307.022831 0.014764 BFGS: 8924 11:24:59 -307.016583 0.065478 BFGS: 8925 11:24:59 -307.023145 0.012240 BFGS: 8926 11:24:59 -307.022511 0.059617 BFGS: 8927 11:24:59 -307.023179 0.011902 BFGS: 8928 11:24:59 -307.023205 0.011540 BFGS: 8929 11:24:59 -307.018340 0.063759 BFGS: 8930 11:24:59 -307.022510 0.059609 BFGS: 8931 11:24:59 -307.021134 0.023772 BFGS: 8932 11:24:59 -307.021938 0.020035 BFGS: 8933 11:24:59 -307.020135 0.061995 BFGS: 8934 11:24:59 -307.022513 0.016833 BFGS: 8935 11:24:59 -307.022836 0.014700 BFGS: 8936 11:24:59 -307.016578 0.065446 BFGS: 8937 11:24:59 -307.023148 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-307.023144 0.012282 BFGS: 9936 11:25:49 -307.022513 0.059353 BFGS: 9937 11:25:49 -307.023177 0.011982 BFGS: 9938 11:25:49 -307.023202 0.011650 BFGS: 9939 11:25:49 -307.018353 0.062883 BFGS: 9940 11:25:49 -307.022512 0.059396 BFGS: 9941 11:25:49 -307.021156 0.022730 BFGS: 9942 11:25:49 -307.021954 0.019377 BFGS: 9943 11:25:49 -307.020125 0.061312 BFGS: 9944 11:25:49 -307.022521 0.016520 BFGS: 9945 11:25:49 -307.022839 0.014609 BFGS: 9946 11:25:49 -307.016563 0.064271 BFGS: 9947 11:25:49 -307.023144 0.012343 BFGS: 9948 11:25:49 -307.022501 0.059347 BFGS: 9949 11:25:49 -307.023177 0.012027 BFGS: 9950 11:25:49 -307.023202 0.011663 BFGS: 9951 11:25:49 -307.018618 0.062916 BFGS: 9952 11:25:49 -307.022541 0.059368 BFGS: 9953 11:25:49 -307.021140 0.023260 BFGS: 9954 11:25:50 -307.021940 0.019754 BFGS: 9955 11:25:50 -307.020166 0.061496 BFGS: 9956 11:25:50 -307.022511 0.016753 BFGS: 9957 11:25:50 -307.022831 0.014748 BFGS: 9958 11:25:50 -307.016611 0.064682 BFGS: 9959 11:25:50 -307.023140 0.012379 BFGS: 9960 11:25:50 -307.022520 0.059395 BFGS: 9961 11:25:50 -307.023173 0.012054 BFGS: 9962 11:25:50 -307.023199 0.011720 BFGS: 9963 11:25:50 -307.018034 0.063695 BFGS: 9964 11:25:50 -307.022474 0.059483 BFGS: 9965 11:25:50 -307.021156 0.023503 BFGS: 9966 11:25:50 -307.021951 0.019890 BFGS: 9967 11:25:50 -307.020108 0.061748 BFGS: 9968 11:25:50 -307.022520 0.016792 BFGS: 9969 11:25:50 -307.022840 0.014722 BFGS: 9970 11:25:50 -307.016565 0.065083 BFGS: 9971 11:25:50 -307.023148 0.012281 BFGS: 9972 11:25:50 -307.022485 0.059505 BFGS: 9973 11:25:50 -307.023181 0.011943 BFGS: 9974 11:25:51 -307.023207 0.011396 BFGS: 9975 11:25:51 -307.020144 0.061859 BFGS: 9976 11:25:51 -307.022745 0.059268 BFGS: 9977 11:25:51 -307.021046 0.024128 BFGS: 9978 11:25:51 -307.021874 0.020379 BFGS: 9979 11:25:51 -307.020348 0.061657 BFGS: 9980 11:25:51 -307.022466 0.017159 BFGS: 9981 11:25:51 -307.022798 0.015021 BFGS: 9982 11:25:51 -307.016761 0.065143 BFGS: 9983 11:25:51 -307.023121 0.012509 BFGS: 9984 11:25:51 -307.022620 0.059435 BFGS: 9985 11:25:51 -307.023155 0.012179 BFGS: 9986 11:25:51 -307.023183 0.011890 BFGS: 9987 11:25:51 -307.016824 0.065156 BFGS: 9988 11:25:51 -307.022388 0.059681 BFGS: 9989 11:25:51 -307.021176 0.023634 BFGS: 9990 11:25:51 -307.021969 0.019920 BFGS: 9991 11:25:51 -307.020025 0.062061 BFGS: 9992 11:25:51 -307.022535 0.016738 BFGS: 9993 11:25:51 -307.022854 0.014613 BFGS: 9994 11:25:51 -307.016489 0.065506 BFGS: 9995 11:25:52 -307.023160 0.012112 BFGS: 9996 11:25:52 -307.022438 0.059662 BFGS: 9997 11:25:52 -307.023192 0.011757 BFGS: 9998 11:25:52 -307.023161 0.058916 BFGS: 9999 11:25:52 -307.023196 0.011699 BFGS: 10000 11:25:52 -307.023200 0.011645 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.011775452741029736 eV/Angstrom Maximum stress component: 0.00027712502740724826 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.44005164 0.73602415 0.28885207] [0.55994836 0.26397585 0.28885207] [0.76397585 0.94005164 0.28885207] [0.23602415 0.05994836 0.28885207] [0.05994836 0.23602415 0.21114793] [0.94005164 0.76397585 0.21114793] [0.73602415 0.44005164 0.21114793] [0.26397585 0.55994836 0.21114793] [0.05994836 0.76397585 0.71114793] [0.94005164 0.23602415 0.71114793] [0.73602415 0.55994836 0.71114793] [0.26397585 0.44005164 0.71114793] [0.44005164 0.26397585 0.78885207] [0.55994836 0.73602415 0.78885207] [0.76397585 0.05994836 0.78885207] [0.23602415 0.94005164 0.78885207] [0.27700645 0.39243546 0.44729857] [0.72299355 0.60756454 0.44729857] [0.10756454 0.77700645 0.44729857] [0.89243546 0.22299355 0.44729857] [0.22299355 0.89243546 0.05270143] [0.77700645 0.10756454 0.05270143] [0.39243546 0.27700645 0.05270143] [0.60756454 0.72299355 0.05270143] [0.22299355 0.10756454 0.55270143] [0.77700645 0.89243546 0.55270143] [0.39243546 0.72299355 0.55270143] [0.60756454 0.27700645 0.55270143] [0.27700645 0.60756454 0.94729857] [0.72299355 0.39243546 0.94729857] [0.10756454 0.22299355 0.94729857] [0.89243546 0.77700645 0.94729857] [0.37207275 0.7035985 0.11265098] [0.62792725 0.2964015 0.11265098] [0.7964015 0.87207275 0.11265098] [0.2035985 0.12792725 0.11265098] [0.12792725 0.2035985 0.38734902] [0.87207275 0.7964015 0.38734902] [0.7035985 0.37207275 0.38734902] [0.2964015 0.62792725 0.38734902] [0.12792725 0.7964015 0.88734902] [0.87207275 0.2035985 0.88734902] [0.7035985 0.62792725 0.88734902] [0.2964015 0.37207275 0.88734902] [0.37207275 0.2964015 0.61265098] [0.62792725 0.7035985 0.61265098] [0.7964015 0.12792725 0.61265098] [0.2035985 0.87207275 0.61265098]] cellpar = Cell([[7.537436039138111, 8.314433333309926e-37, -5.301661915564933e-38], [2.2951704407456964e-35, 7.537436039138112, -1.1077879058935258e-16], [7.483083876391415e-36, -1.5250165053820086e-16, 10.383224098380095]]) forces = [[-0.00240544 -0.00176121 0.00136218] [ 0.00240544 0.00176121 0.00136218] [ 0.00176121 -0.00240544 0.00136218] [-0.00176121 0.00240544 0.00136218] [ 0.00240544 -0.00176121 -0.00136218] [-0.00240544 0.00176121 -0.00136218] [-0.00176121 -0.00240544 -0.00136218] [ 0.00176121 0.00240544 -0.00136218] [ 0.00240544 0.00176121 -0.00136218] [-0.00240544 -0.00176121 -0.00136218] [-0.00176121 0.00240544 -0.00136218] [ 0.00176121 -0.00240544 -0.00136218] [-0.00240544 0.00176121 0.00136218] [ 0.00240544 -0.00176121 0.00136218] [ 0.00176121 0.00240544 0.00136218] [-0.00176121 -0.00240544 0.00136218] [-0.01177545 0.00068959 0.0022831 ] [ 0.01177545 -0.00068959 0.0022831 ] [-0.00068959 -0.01177545 0.0022831 ] [ 0.00068959 0.01177545 0.0022831 ] [ 0.01177545 0.00068959 -0.0022831 ] [-0.01177545 -0.00068959 -0.0022831 ] [ 0.00068959 -0.01177545 -0.0022831 ] [-0.00068959 0.01177545 -0.0022831 ] [ 0.01177545 -0.00068959 -0.0022831 ] [-0.01177545 0.00068959 -0.0022831 ] [ 0.00068959 0.01177545 -0.0022831 ] [-0.00068959 -0.01177545 -0.0022831 ] [-0.01177545 -0.00068959 0.0022831 ] [ 0.01177545 0.00068959 0.0022831 ] [-0.00068959 0.01177545 0.0022831 ] [ 0.00068959 -0.01177545 0.0022831 ] [-0.00125341 0.01010438 0.00224839] [ 0.00125341 -0.01010438 0.00224839] [-0.01010438 -0.00125341 0.00224839] [ 0.01010438 0.00125341 0.00224839] [ 0.00125341 0.01010438 -0.00224839] [-0.00125341 -0.01010438 -0.00224839] [ 0.01010438 -0.00125341 -0.00224839] [-0.01010438 0.00125341 -0.00224839] [ 0.00125341 -0.01010438 -0.00224839] [-0.00125341 0.01010438 -0.00224839] [ 0.01010438 0.00125341 -0.00224839] [-0.01010438 -0.00125341 -0.00224839] [-0.00125341 -0.01010438 0.00224839] [ 0.00125341 0.01010438 0.00224839] [-0.01010438 0.00125341 0.00224839] [ 0.01010438 -0.00125341 0.00224839]] stress = [-2.77125027e-04 -2.77125027e-04 2.48167561e-04 -5.27718996e-20 -1.61274071e-31 1.33373101e-47] energy per atom = -6.324928941374766 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0