element(s): ['N', 'O'] AFLOW prototype label: AB2_mP12_11_2e_2ef Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8376', '1.0021584', '0.94585103', '104.9201', '0.9324253', '0.085002991', '0.24040646', '0.48550579', '0.75463634', '0.13178901', '0.35004723', '0.70827687', '0.8213786', '0.93760542', '0.63517086'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.91499701 0.25 0.9324253 ] [0.51449421 0.25 0.24040646] [0.86821099 0.25 0.75463634] [0.29172313 0.25 0.35004723] [0.36482914 0.93760542 0.8213786 ]] spacegroup = 11 cell = [[5.5215, 0, 0], [0, 5.8502, 0], [1.5030173379858, 0, 5.6407900724734]] ========================================= Step Time Energy fmax BFGS: 0 09:46:59 -39.807490 3.593911 BFGS: 1 09:46:59 -39.547776 3.118887 BFGS: 2 09:47:00 -39.415788 4.550413 BFGS: 3 09:47:00 -39.565139 19.500518 BFGS: 4 09:47:00 -39.547583 10.507064 BFGS: 5 09:47:00 -38.278203 19.357449 BFGS: 6 09:47:01 -40.014205 0.728516 BFGS: 7 09:47:01 -40.033401 1.234210 BFGS: 8 09:47:01 -40.118980 3.715889 BFGS: 9 09:47:01 -39.799414 9.579176 BFGS: 10 09:47:02 -40.281943 4.078396 BFGS: 11 09:47:02 -40.274641 5.888339 BFGS: 12 09:47:02 -40.315841 0.469493 BFGS: 13 09:47:02 -40.326174 0.685956 BFGS: 14 09:47:03 -40.344704 0.960672 BFGS: 15 09:47:03 -40.355146 0.362133 BFGS: 16 09:47:03 -40.364737 1.639421 BFGS: 17 09:47:04 -40.372800 1.729398 BFGS: 18 09:47:04 -40.383608 0.380776 BFGS: 19 09:47:04 -40.386860 0.446087 BFGS: 20 09:47:04 -40.392203 0.645296 BFGS: 21 09:47:05 -40.395763 0.539545 BFGS: 22 09:47:05 -40.404541 1.318547 BFGS: 23 09:47:05 -40.415301 1.192941 BFGS: 24 09:47:05 -40.434254 1.956033 BFGS: 25 09:47:06 -40.450925 0.859937 BFGS: 26 09:47:06 -40.455790 0.845417 BFGS: 27 09:47:06 -40.458868 0.707656 BFGS: 28 09:47:06 -40.460966 0.671987 BFGS: 29 09:47:07 -40.466233 0.740458 BFGS: 30 09:47:07 -40.474735 0.830863 BFGS: 31 09:47:07 -40.483649 0.852250 BFGS: 32 09:47:07 -40.492953 0.836992 BFGS: 33 09:47:07 -40.502134 0.802023 BFGS: 34 09:47:08 -40.510683 0.757837 BFGS: 35 09:47:08 -40.518226 0.711211 BFGS: 36 09:47:08 -40.524565 0.666327 BFGS: 37 09:47:08 -40.529656 0.625602 BFGS: 38 09:47:08 -40.533566 0.590377 BFGS: 39 09:47:09 -40.536426 0.585323 BFGS: 40 09:47:09 -40.538402 0.599722 BFGS: 41 09:47:09 -40.539684 0.614485 BFGS: 42 09:47:09 -40.540487 0.626441 BFGS: 43 09:47:09 -40.541054 0.630284 BFGS: 44 09:47:10 -40.541821 0.625020 BFGS: 45 09:47:10 -40.543159 0.608968 BFGS: 46 09:47:10 -40.545190 0.603569 BFGS: 47 09:47:10 -40.548170 0.638117 BFGS: 48 09:47:10 -40.552174 0.669211 BFGS: 49 09:47:11 -40.557297 0.694308 BFGS: 50 09:47:11 -40.563665 0.713065 BFGS: 51 09:47:11 -40.570825 0.720700 BFGS: 52 09:47:11 -40.576766 0.706255 BFGS: 53 09:47:11 -40.583575 0.709525 BFGS: 54 09:47:12 -40.592984 0.692028 BFGS: 55 09:47:12 -40.602752 0.692229 BFGS: 56 09:47:12 -40.611609 0.630106 BFGS: 57 09:47:12 -40.618409 0.601034 BFGS: 58 09:47:12 -40.623063 0.521516 BFGS: 59 09:47:12 -40.624857 0.450287 BFGS: 60 09:47:13 -40.625125 0.434375 BFGS: 61 09:47:13 -40.625663 0.475919 BFGS: 62 09:47:13 -40.625863 0.479451 BFGS: 63 09:47:13 -40.626378 0.472956 BFGS: 64 09:47:13 -40.627270 0.451433 BFGS: 65 09:47:14 -40.628973 0.414233 BFGS: 66 09:47:14 -40.631379 0.371633 BFGS: 67 09:47:14 -40.634514 0.326507 BFGS: 68 09:47:14 -40.638304 0.280453 BFGS: 69 09:47:14 -40.642559 0.330747 BFGS: 70 09:47:14 -40.646984 0.341054 BFGS: 71 09:47:15 -40.651446 0.291719 BFGS: 72 09:47:15 -40.655894 0.265907 BFGS: 73 09:47:15 -40.659861 0.209184 BFGS: 74 09:47:15 -40.663475 0.155506 BFGS: 75 09:47:15 -40.667136 0.116786 BFGS: 76 09:47:16 -40.672292 0.079729 BFGS: 77 09:47:16 -40.663085 0.135087 BFGS: 78 09:47:16 -40.674184 0.103881 BFGS: 79 09:47:16 -40.667457 0.109602 BFGS: 80 09:47:16 -40.669885 0.100669 BFGS: 81 09:47:17 -40.662699 0.264813 BFGS: 82 09:47:17 -40.673689 0.101283 BFGS: 83 09:47:17 -40.673522 0.083808 BFGS: 84 09:47:17 -40.675902 0.078385 BFGS: 85 09:47:18 -40.666651 0.080439 BFGS: 86 09:47:18 -40.669096 0.075291 BFGS: 87 09:47:18 -40.664158 0.239850 BFGS: 88 09:47:18 -40.672690 0.080796 BFGS: 89 09:47:19 -40.675591 0.083304 BFGS: 90 09:47:19 -40.677820 0.059765 BFGS: 91 09:47:19 -40.669536 0.073360 BFGS: 92 09:47:19 -40.671466 0.075404 BFGS: 93 09:47:19 -40.659164 0.230535 BFGS: 94 09:47:20 -40.676999 0.082766 BFGS: 95 09:47:20 -40.665850 0.123661 BFGS: 96 09:47:20 -40.668559 0.062954 BFGS: 97 09:47:20 -40.669340 0.141968 BFGS: 98 09:47:21 -40.671729 0.095865 BFGS: 99 09:47:21 -40.674660 0.110330 BFGS: 100 09:47:21 -40.654773 0.190342 BFGS: 101 09:47:21 -40.673689 0.115870 BFGS: 102 09:47:21 -40.666395 0.143737 BFGS: 103 09:47:22 -40.669647 0.062462 BFGS: 104 09:47:22 -40.672037 0.718183 BFGS: 105 09:47:22 -40.662723 1.934174 BFGS: 106 09:47:22 -40.678464 0.110641 BFGS: 107 09:47:22 -40.671850 0.417265 BFGS: 108 09:47:23 -40.674208 0.149746 BFGS: 109 09:47:23 -40.676083 0.367952 BFGS: 110 09:47:23 -40.678977 0.246557 BFGS: 111 09:47:23 -40.671719 0.127141 BFGS: 112 09:47:24 -40.673884 0.070442 BFGS: 113 09:47:24 -40.666126 0.400310 BFGS: 114 09:47:24 -40.678375 0.226220 BFGS: 115 09:47:24 -40.669281 0.122341 BFGS: 116 09:47:24 -40.672776 0.075793 BFGS: 117 09:47:25 -40.667900 0.251724 BFGS: 118 09:47:25 -40.676330 0.182013 BFGS: 119 09:47:25 -40.677104 0.069275 BFGS: 120 09:47:25 -40.678898 0.102206 BFGS: 121 09:47:25 -40.669741 0.093159 BFGS: 122 09:47:26 -40.673078 0.083969 BFGS: 123 09:47:26 -40.667290 0.157202 BFGS: 124 09:47:26 -40.676587 0.120065 BFGS: 125 09:47:26 -40.677953 0.077513 BFGS: 126 09:47:26 -40.679816 0.071167 BFGS: 127 09:47:27 -40.670273 0.090120 BFGS: 128 09:47:27 -40.673426 0.076379 BFGS: 129 09:47:27 -40.671159 0.142517 BFGS: 130 09:47:27 -40.676617 0.074590 BFGS: 131 09:47:27 -40.679699 0.087690 BFGS: 132 09:47:28 -40.681295 0.075241 BFGS: 133 09:47:28 -40.673906 0.067168 BFGS: 134 09:47:28 -40.675630 0.058069 BFGS: 135 09:47:28 -40.663887 0.146230 BFGS: 136 09:47:29 -40.680960 0.172131 BFGS: 137 09:47:29 -40.670226 0.132858 BFGS: 138 09:47:29 -40.673221 0.089981 BFGS: 139 09:47:29 -40.672747 0.135948 BFGS: 140 09:47:29 -40.676349 0.076941 BFGS: 141 09:47:30 -40.678903 0.096439 BFGS: 142 09:47:30 -40.655354 0.204210 BFGS: 143 09:47:30 -40.678196 0.188215 BFGS: 144 09:47:30 -40.671498 0.109404 BFGS: 145 09:47:31 -40.675006 0.064031 BFGS: 146 09:47:31 -40.667836 0.143531 BFGS: 147 09:47:31 -40.679319 0.073626 BFGS: 148 09:47:31 -40.681096 0.147137 BFGS: 149 09:47:31 -40.683539 0.117021 BFGS: 150 09:47:32 -40.672980 0.132004 BFGS: 151 09:47:32 -40.675749 0.073087 BFGS: 152 09:47:32 -40.670895 0.193087 BFGS: 153 09:47:32 -40.679740 0.066980 BFGS: 154 09:47:32 -40.683872 0.143221 BFGS: 155 09:47:33 -40.681648 0.065913 BFGS: 156 09:47:33 -40.685639 0.121201 BFGS: 157 09:47:33 -40.686345 0.106120 BFGS: 158 09:47:33 -40.685382 0.104949 BFGS: 159 09:47:33 -40.687232 0.134234 BFGS: 160 09:47:34 -40.689602 0.286590 BFGS: 161 09:47:34 -40.691293 0.454151 BFGS: 162 09:47:34 -40.692571 0.464134 BFGS: 163 09:47:34 -40.693679 0.274154 BFGS: 164 09:47:34 -40.694710 0.220968 BFGS: 165 09:47:35 -40.695891 0.244695 BFGS: 166 09:47:35 -40.697605 0.386380 BFGS: 167 09:47:35 -40.700285 0.579533 BFGS: 168 09:47:35 -40.695373 0.787135 BFGS: 169 09:47:35 -40.704624 0.302309 BFGS: 170 09:47:36 -40.698665 0.283226 BFGS: 171 09:47:36 -40.699987 0.281212 BFGS: 172 09:47:36 -40.702482 0.282074 BFGS: 173 09:47:36 -40.701855 0.275292 BFGS: 174 09:47:37 -40.703058 0.268299 BFGS: 175 09:47:37 -40.693374 0.256567 BFGS: 176 09:47:37 -40.705569 0.239949 BFGS: 177 09:47:37 -40.697137 0.483072 BFGS: 178 09:47:38 -40.702535 0.272239 BFGS: 179 09:47:38 -40.700248 0.400390 BFGS: 180 09:47:38 -40.705052 0.240546 BFGS: 181 09:47:38 -40.707817 0.240191 BFGS: 182 09:47:38 -40.708855 0.239237 BFGS: 183 09:47:39 -40.703000 0.389114 BFGS: 184 09:47:39 -40.705410 0.268233 BFGS: 185 09:47:39 -40.709005 0.256830 BFGS: 186 09:47:39 -40.706373 0.248474 BFGS: 187 09:47:40 -40.709977 0.231293 BFGS: 188 09:47:40 -40.706840 0.229360 BFGS: 189 09:47:40 -40.707193 0.210807 BFGS: 190 09:47:40 -40.711088 0.255910 BFGS: 191 09:47:41 -40.711773 0.323371 BFGS: 192 09:47:41 -40.709938 0.555221 BFGS: 193 09:47:41 -40.711552 0.429972 BFGS: 194 09:47:41 -40.713807 0.276753 BFGS: 195 09:47:41 -40.716067 0.199302 BFGS: 196 09:47:42 -40.718310 0.190892 BFGS: 197 09:47:42 -40.720501 0.222117 BFGS: 198 09:47:42 -40.722592 0.306569 BFGS: 199 09:47:42 -40.724524 0.377640 BFGS: 200 09:47:43 -40.726235 0.436187 BFGS: 201 09:47:43 -40.727669 0.483771 BFGS: 202 09:47:43 -40.728793 0.520530 BFGS: 203 09:47:43 -40.729621 0.543381 BFGS: 204 09:47:43 -40.730288 0.543379 BFGS: 205 09:47:44 -40.731037 0.513461 BFGS: 206 09:47:44 -40.735150 0.444768 BFGS: 207 09:47:44 -40.736360 0.456572 BFGS: 208 09:47:44 -40.734040 0.159867 BFGS: 209 09:47:45 -40.734946 0.211533 BFGS: 210 09:47:45 -40.740289 0.358330 BFGS: 211 09:47:45 -40.742403 0.509712 BFGS: 212 09:47:45 -40.748984 1.815374 BFGS: 213 09:47:46 -40.751138 3.440413 BFGS: 214 09:47:46 -40.751392 2.398791 BFGS: 215 09:47:46 -40.753873 2.213705 BFGS: 216 09:47:46 -40.759636 2.537047 BFGS: 217 09:47:47 -40.765704 2.367886 BFGS: 218 09:47:47 -40.772360 1.838889 BFGS: 219 09:47:47 -40.777092 1.554113 BFGS: 220 09:47:47 -40.781078 1.143841 BFGS: 221 09:47:48 -40.784296 0.611992 BFGS: 222 09:47:48 -40.785904 0.247574 BFGS: 223 09:47:48 -40.786333 0.366072 BFGS: 224 09:47:48 -40.786969 0.298057 BFGS: 225 09:47:48 -40.787199 0.430534 BFGS: 226 09:47:49 -40.787487 0.362974 BFGS: 227 09:47:49 -40.787724 0.314474 BFGS: 228 09:47:49 -40.788003 0.252184 BFGS: 229 09:47:49 -40.788448 0.202075 BFGS: 230 09:47:50 -40.789169 0.291789 BFGS: 231 09:47:50 -40.785442 0.359001 BFGS: 232 09:47:50 -40.786728 0.299149 BFGS: 233 09:47:50 -40.788595 0.279579 BFGS: 234 09:47:50 -40.790031 0.299246 BFGS: 235 09:47:51 -40.785103 0.441733 BFGS: 236 09:47:51 -40.786621 0.338078 BFGS: 237 09:47:51 -40.788301 0.279448 BFGS: 238 09:47:51 -40.787516 0.247230 BFGS: 239 09:47:51 -40.790326 0.253233 BFGS: 240 09:47:52 -40.787750 0.251933 BFGS: 241 09:47:52 -40.790679 0.266424 BFGS: 242 09:47:52 -40.790846 0.268371 BFGS: 243 09:47:52 -40.789963 0.184222 BFGS: 244 09:47:52 -40.791564 0.149389 BFGS: 245 09:47:53 -40.792646 0.113944 BFGS: 246 09:47:53 -40.793242 0.078781 BFGS: 247 09:47:53 -40.793398 0.058171 BFGS: 248 09:47:53 -40.793427 0.054404 BFGS: 249 09:47:53 -40.793640 0.045043 BFGS: 250 09:47:54 -40.794011 0.063014 BFGS: 251 09:47:54 -40.795405 0.284015 BFGS: 252 09:47:54 -40.794599 0.078197 BFGS: 253 09:47:54 -40.795010 0.074876 BFGS: 254 09:47:54 -40.792219 0.586079 BFGS: 255 09:47:55 -40.796868 0.215145 BFGS: 256 09:47:55 -40.792218 0.406214 BFGS: 257 09:47:55 -40.793576 0.157677 BFGS: 258 09:47:55 -40.794630 0.464293 BFGS: 259 09:47:56 -40.794594 0.045553 BFGS: 260 09:47:56 -40.798116 0.186063 BFGS: 261 09:47:56 -40.794858 0.049257 BFGS: 262 09:47:56 -40.795019 0.054517 BFGS: 263 09:47:56 -40.779774 0.534989 BFGS: 264 09:47:57 -40.795652 0.216447 BFGS: 265 09:47:57 -40.790132 0.298372 BFGS: 266 09:47:57 -40.792140 0.128270 BFGS: 267 09:47:57 -40.786031 0.387942 BFGS: 268 09:47:57 -40.793961 0.040847 BFGS: 269 09:47:58 -40.798073 0.170374 BFGS: 270 09:47:58 -40.794475 0.051523 BFGS: 271 09:47:58 -40.794809 0.052579 BFGS: 272 09:47:58 -40.784529 0.271082 BFGS: 273 09:47:59 -40.796638 0.176422 BFGS: 274 09:47:59 -40.790481 0.187878 BFGS: 275 09:47:59 -40.792277 0.067703 BFGS: 276 09:47:59 -40.791147 0.193639 BFGS: 277 09:47:59 -40.793849 0.042787 BFGS: 278 09:48:00 -40.795061 0.046494 BFGS: 279 09:48:00 -40.784579 0.236147 BFGS: 280 09:48:00 -40.796399 0.165445 BFGS: 281 09:48:00 -40.790837 0.177153 BFGS: 282 09:48:01 -40.792605 0.069896 BFGS: 283 09:48:01 -40.791672 0.180341 BFGS: 284 09:48:01 -40.794099 0.044016 BFGS: 285 09:48:01 -40.795216 0.047265 BFGS: 286 09:48:01 -40.785931 0.217144 BFGS: 287 09:48:02 -40.796424 0.157324 BFGS: 288 09:48:02 -40.791399 0.151895 BFGS: 289 09:48:02 -40.793019 0.062411 BFGS: 290 09:48:02 -40.792401 0.170103 BFGS: 291 09:48:03 -40.794388 0.045519 BFGS: 292 09:48:03 -40.795389 0.048392 BFGS: 293 09:48:03 -40.787293 0.204156 BFGS: 294 09:48:03 -40.796412 0.153721 BFGS: 295 09:48:04 -40.792007 0.127316 BFGS: 296 09:48:04 -40.793450 0.053817 BFGS: 297 09:48:04 -40.792986 0.163329 BFGS: 298 09:48:04 -40.794685 0.046947 BFGS: 299 09:48:04 -40.798293 0.125073 BFGS: 300 09:48:05 -40.795005 0.050354 BFGS: 301 09:48:05 -40.795211 0.050750 BFGS: 302 09:48:05 -40.790131 0.188202 BFGS: 303 09:48:05 -40.797126 0.149843 BFGS: 304 09:48:06 -40.792367 0.075819 BFGS: 305 09:48:06 -40.793637 0.050942 BFGS: 306 09:48:06 -40.794370 0.149986 BFGS: 307 09:48:06 -40.794756 0.048562 BFGS: 308 09:48:06 -40.798460 0.117396 BFGS: 309 09:48:07 -40.795057 0.051527 BFGS: 310 09:48:07 -40.795246 0.051849 BFGS: 311 09:48:07 -40.791244 0.175937 BFGS: 312 09:48:07 -40.797305 0.144924 BFGS: 313 09:48:08 -40.792633 0.062360 BFGS: 314 09:48:08 -40.793821 0.051215 BFGS: 315 09:48:08 -40.794773 0.143117 BFGS: 316 09:48:08 -40.794890 0.049617 BFGS: 317 09:48:09 -40.798425 0.118305 BFGS: 318 09:48:09 -40.795174 0.052370 BFGS: 319 09:48:09 -40.795353 0.052765 BFGS: 320 09:48:09 -40.791904 0.175190 BFGS: 321 09:48:09 -40.797315 0.140062 BFGS: 322 09:48:10 -40.792897 0.052317 BFGS: 323 09:48:10 -40.794024 0.051618 BFGS: 324 09:48:10 -40.794990 0.149538 BFGS: 325 09:48:10 -40.795056 0.051552 BFGS: 326 09:48:11 -40.798312 0.123963 BFGS: 327 09:48:11 -40.795326 0.053883 BFGS: 328 09:48:11 -40.795498 0.054260 BFGS: 329 09:48:11 -40.791801 0.169680 BFGS: 330 09:48:12 -40.797170 0.142693 BFGS: 331 09:48:12 -40.793079 0.056864 BFGS: 332 09:48:12 -40.794193 0.052511 BFGS: 333 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10:23:13 -40.798615 0.066883 BFGS: 8397 10:23:14 -40.799902 0.142584 BFGS: 8398 10:23:14 -40.801683 0.112658 BFGS: 8399 10:23:14 -40.797980 0.049263 BFGS: 8400 10:23:14 -40.798235 0.056337 BFGS: 8401 10:23:15 -40.800994 0.129720 BFGS: 8402 10:23:15 -40.798455 0.062313 BFGS: 8403 10:23:15 -40.798609 0.066770 BFGS: 8404 10:23:15 -40.799931 0.142217 BFGS: 8405 10:23:16 -40.798795 0.072155 BFGS: 8406 10:23:16 -40.801321 0.124863 BFGS: 8407 10:23:16 -40.801606 0.118517 BFGS: 8408 10:23:16 -40.798008 0.050058 BFGS: 8409 10:23:17 -40.798253 0.056877 BFGS: 8410 10:23:17 -40.800930 0.130485 BFGS: 8411 10:23:17 -40.798472 0.062832 BFGS: 8412 10:23:17 -40.798627 0.067261 BFGS: 8413 10:23:18 -40.799864 0.142908 BFGS: 8414 10:23:18 -40.801655 0.116194 BFGS: 8415 10:23:18 -40.797992 0.049609 BFGS: 8416 10:23:18 -40.798241 0.056499 BFGS: 8417 10:23:19 -40.800978 0.129899 BFGS: 8418 10:23:19 -40.798460 0.062455 BFGS: 8419 10:23:19 -40.798615 0.066888 BFGS: 8420 10:23:19 -40.799914 0.142392 BFGS: 8421 10:23:20 -40.801687 0.110873 BFGS: 8422 10:23:20 -40.797982 0.049208 BFGS: 8423 10:23:20 -40.798240 0.056400 BFGS: 8424 10:23:20 -40.800993 0.129692 BFGS: 8425 10:23:21 -40.798459 0.062387 BFGS: 8426 10:23:21 -40.798613 0.066850 BFGS: 8427 10:23:21 -40.799934 0.142138 BFGS: 8428 10:23:21 -40.798797 0.072226 BFGS: 8429 10:23:22 -40.801319 0.124883 BFGS: 8430 10:23:22 -40.801603 0.118635 BFGS: 8431 10:23:22 -40.798013 0.050118 BFGS: 8432 10:23:22 -40.798258 0.056942 BFGS: 8433 10:23:23 -40.800931 0.130446 BFGS: 8434 10:23:23 -40.798476 0.062899 BFGS: 8435 10:23:23 -40.798630 0.067325 BFGS: 8436 10:23:23 -40.799867 0.142831 BFGS: 8437 10:23:24 -40.801652 0.116397 BFGS: 8438 10:23:24 -40.797997 0.049692 BFGS: 8439 10:23:24 -40.798245 0.056569 BFGS: 8440 10:23:24 -40.800979 0.129860 BFGS: 8441 10:23:25 -40.798463 0.062516 BFGS: 8442 10:23:25 -40.798617 0.066938 BFGS: 8443 10:23:25 -40.799919 0.142320 BFGS: 8444 10:23:26 -40.801685 0.112438 BFGS: 8445 10:23:26 -40.797987 0.049330 BFGS: 8446 10:23:26 -40.798241 0.056420 BFGS: 8447 10:23:26 -40.801002 0.129561 BFGS: 8448 10:23:27 -40.798459 0.062387 BFGS: 8449 10:23:27 -40.798613 0.066833 BFGS: 8450 10:23:27 -40.799945 0.142010 BFGS: 8451 10:23:27 -40.798797 0.072186 BFGS: 8452 10:23:28 -40.801324 0.124797 BFGS: 8453 10:23:28 -40.801607 0.118508 BFGS: 8454 10:23:28 -40.798015 0.050145 BFGS: 8455 10:23:28 -40.798259 0.056959 BFGS: 8456 10:23:29 -40.800937 0.130353 BFGS: 8457 10:23:29 -40.798477 0.062901 BFGS: 8458 10:23:29 -40.798631 0.067313 BFGS: 8459 10:23:29 -40.799876 0.142726 BFGS: 8460 10:23:30 -40.801655 0.116294 BFGS: 8461 10:23:30 -40.797999 0.049741 BFGS: 8462 10:23:30 -40.798247 0.056602 BFGS: 8463 10:23:30 -40.800984 0.129795 BFGS: 8464 10:23:31 -40.798465 0.062530 BFGS: 8465 10:23:31 -40.798619 0.066937 BFGS: 8466 10:23:31 -40.799926 0.142238 BFGS: 8467 10:23:31 -40.801686 0.112402 BFGS: 8468 10:23:32 -40.797990 0.049392 BFGS: 8469 10:23:32 -40.798243 0.056461 BFGS: 8470 10:23:32 -40.801005 0.129513 BFGS: 8471 10:23:32 -40.798461 0.062408 BFGS: 8472 10:23:33 -40.798615 0.066838 BFGS: 8473 10:23:33 -40.799951 0.141941 BFGS: 8474 10:23:33 -40.798799 0.072173 BFGS: 8475 10:23:34 -40.801325 0.124778 BFGS: 8476 10:23:34 -40.801607 0.118511 BFGS: 8477 10:23:34 -40.798019 0.050210 BFGS: 8478 10:23:34 -40.798262 0.057002 BFGS: 8479 10:23:35 -40.800940 0.130312 BFGS: 8480 10:23:35 -40.798479 0.062926 BFGS: 8481 10:23:35 -40.798632 0.067321 BFGS: 8482 10:23:35 -40.799882 0.142663 BFGS: 8483 10:23:36 -40.801655 0.116348 BFGS: 8484 10:23:36 -40.798003 0.049816 BFGS: 8485 10:23:36 -40.798249 0.056651 BFGS: 8486 10:23:36 -40.800986 0.129761 BFGS: 8487 10:23:37 -40.798467 0.062558 BFGS: 8488 10:23:37 -40.798621 0.066948 BFGS: 8489 10:23:37 -40.799931 0.142182 BFGS: 8490 10:23:38 -40.801686 0.112822 BFGS: 8491 10:23:38 -40.797993 0.049479 BFGS: 8492 10:23:38 -40.798245 0.056499 BFGS: 8493 10:23:38 -40.801009 0.129461 BFGS: 8494 10:23:39 -40.798463 0.062424 BFGS: 8495 10:23:39 -40.798616 0.066836 BFGS: 8496 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10:23:52 -40.798027 0.050391 BFGS: 8547 10:23:52 -40.798269 0.057114 BFGS: 8548 10:23:52 -40.800948 0.130210 BFGS: 8549 10:23:53 -40.798485 0.062977 BFGS: 8550 10:23:53 -40.798638 0.067321 BFGS: 8551 10:23:53 -40.799896 0.142505 BFGS: 8552 10:23:53 -40.801655 0.116500 BFGS: 8553 10:23:54 -40.798012 0.050026 BFGS: 8554 10:23:54 -40.798257 0.056780 BFGS: 8555 10:23:54 -40.800993 0.129682 BFGS: 8556 10:23:54 -40.798474 0.062622 BFGS: 8557 10:23:55 -40.798626 0.066959 BFGS: 8558 10:23:55 -40.799944 0.142044 BFGS: 8559 10:23:55 -40.801685 0.113692 BFGS: 8560 10:23:56 -40.798003 0.049712 BFGS: 8561 10:23:56 -40.798252 0.056612 BFGS: 8562 10:23:56 -40.801017 0.129353 BFGS: 8563 10:23:56 -40.798468 0.062468 BFGS: 8564 10:23:57 -40.798621 0.066826 BFGS: 8565 10:23:57 -40.799971 0.141720 BFGS: 8566 10:23:57 -40.798804 0.072078 BFGS: 8567 10:23:57 -40.801329 0.124725 BFGS: 8568 10:23:58 -40.801609 0.118535 BFGS: 8569 10:23:58 -40.798030 0.050450 BFGS: 8570 10:23:58 -40.798271 0.057150 BFGS: 8571 10:23:58 -40.800950 0.130186 BFGS: 8572 10:23:59 -40.798487 0.062992 BFGS: 8573 10:23:59 -40.798639 0.067319 BFGS: 8574 10:23:59 -40.799900 0.142464 BFGS: 8575 10:23:59 -40.801654 0.116570 BFGS: 8576 10:23:59 -40.798015 0.050093 BFGS: 8577 10:24:00 -40.798259 0.056820 BFGS: 8578 10:24:00 -40.800994 0.129664 BFGS: 8579 10:24:00 -40.798476 0.062641 BFGS: 8580 10:24:00 -40.798628 0.066961 BFGS: 8581 10:24:01 -40.799947 0.142009 BFGS: 8582 10:24:01 -40.801685 0.113948 BFGS: 8583 10:24:01 -40.798006 0.049786 BFGS: 8584 10:24:01 -40.798254 0.056648 BFGS: 8585 10:24:02 -40.801019 0.129328 BFGS: 8586 10:24:02 -40.798470 0.062482 BFGS: 8587 10:24:02 -40.798622 0.066822 BFGS: 8588 10:24:02 -40.799975 0.141680 BFGS: 8589 10:24:03 -40.798806 0.072054 BFGS: 8590 10:24:03 -40.801329 0.124725 BFGS: 8591 10:24:03 -40.801609 0.118562 BFGS: 8592 10:24:03 -40.798033 0.050507 BFGS: 8593 10:24:04 -40.798274 0.057184 BFGS: 8594 10:24:04 -40.800952 0.130167 BFGS: 8595 10:24:04 -40.798489 0.063007 BFGS: 8596 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10:24:28 -40.798021 0.049775 BFGS: 8697 10:24:29 -40.798268 0.056802 BFGS: 8698 10:24:29 -40.801040 0.128907 BFGS: 8699 10:24:29 -40.798481 0.062642 BFGS: 8700 10:24:29 -40.798631 0.066988 BFGS: 8701 10:24:30 -40.800012 0.141110 BFGS: 8702 10:24:30 -40.798812 0.072141 BFGS: 8703 10:24:30 -40.801337 0.124533 BFGS: 8704 10:24:30 -40.801612 0.118512 BFGS: 8705 10:24:31 -40.798052 0.050525 BFGS: 8706 10:24:31 -40.798288 0.057296 BFGS: 8707 10:24:31 -40.800970 0.129767 BFGS: 8708 10:24:31 -40.798501 0.063155 BFGS: 8709 10:24:32 -40.798650 0.067465 BFGS: 8710 10:24:32 -40.799936 0.141906 BFGS: 8711 10:24:32 -40.801654 0.116791 BFGS: 8712 10:24:32 -40.798037 0.050363 BFGS: 8713 10:24:32 -40.798277 0.057072 BFGS: 8714 10:24:33 -40.801009 0.129346 BFGS: 8715 10:24:33 -40.798490 0.062844 BFGS: 8716 10:24:33 -40.798640 0.067110 BFGS: 8717 10:24:33 -40.799978 0.141565 BFGS: 8718 10:24:33 -40.801682 0.114899 BFGS: 8719 10:24:34 -40.798028 0.050174 BFGS: 8720 10:24:34 -40.798270 0.056922 BFGS: 8721 10:24:34 -40.801034 0.129056 BFGS: 8722 10:24:34 -40.798483 0.062667 BFGS: 8723 10:24:35 -40.798634 0.066929 BFGS: 8724 10:24:35 -40.800005 0.141294 BFGS: 8725 10:24:35 -40.801699 0.112107 BFGS: 8726 10:24:35 -40.798023 0.049982 BFGS: 8727 10:24:36 -40.798270 0.056882 BFGS: 8728 10:24:36 -40.801042 0.128934 BFGS: 8729 10:24:36 -40.798483 0.062639 BFGS: 8730 10:24:36 -40.798633 0.066918 BFGS: 8731 10:24:36 -40.800016 0.141141 BFGS: 8732 10:24:37 -40.798814 0.072030 BFGS: 8733 10:24:37 -40.801338 0.124561 BFGS: 8734 10:24:37 -40.801612 0.118548 BFGS: 8735 10:24:37 -40.798055 0.050747 BFGS: 8736 10:24:38 -40.798291 0.057397 BFGS: 8737 10:24:38 -40.800971 0.129815 BFGS: 8738 10:24:38 -40.798503 0.063166 BFGS: 8739 10:24:38 -40.798653 0.067414 BFGS: 8740 10:24:39 -40.799940 0.141937 BFGS: 8741 10:24:39 -40.801653 0.116889 BFGS: 8742 10:24:39 -40.798041 0.050539 BFGS: 8743 10:24:39 -40.798280 0.057151 BFGS: 8744 10:24:40 -40.801011 0.129383 BFGS: 8745 10:24:40 -40.798492 0.062855 BFGS: 8746 10:24:40 -40.798642 0.067073 BFGS: 8747 10:24:40 -40.799981 0.141577 BFGS: 8748 10:24:41 -40.801681 0.115098 BFGS: 8749 10:24:41 -40.798032 0.050321 BFGS: 8750 10:24:41 -40.798273 0.056988 BFGS: 8751 10:24:41 -40.801036 0.129073 BFGS: 8752 10:24:42 -40.798486 0.062678 BFGS: 8753 10:24:42 -40.798636 0.066902 BFGS: 8754 10:24:42 -40.800009 0.141286 BFGS: 8755 10:24:42 -40.801698 0.112723 BFGS: 8756 10:24:43 -40.798027 0.050116 BFGS: 8757 10:24:43 -40.798272 0.056926 BFGS: 8758 10:24:43 -40.801046 0.128908 BFGS: 8759 10:24:43 -40.798485 0.062636 BFGS: 8760 10:24:44 -40.798634 0.066882 BFGS: 8761 10:24:44 -40.800022 0.141100 BFGS: 8762 10:24:44 -40.801704 0.108334 BFGS: 8763 10:24:44 -40.798028 0.049936 BFGS: 8764 10:24:44 -40.798280 0.057032 BFGS: 8765 10:24:45 -40.801035 0.129027 BFGS: 8766 10:24:45 -40.798491 0.062779 BFGS: 8767 10:24:45 -40.798640 0.067053 BFGS: 8768 10:24:45 -40.800015 0.141116 BFGS: 8769 10:24:46 -40.801693 0.113768 BFGS: 8770 10:24:46 -40.798035 0.050135 BFGS: 8771 10:24:46 -40.798277 0.056984 BFGS: 8772 10:24:46 -40.801051 0.128738 BFGS: 8773 10:24:47 -40.798488 0.062740 BFGS: 8774 10:24:47 -40.798636 0.067019 BFGS: 8775 10:24:47 -40.800033 0.140874 BFGS: 8776 10:24:47 -40.801703 0.110521 BFGS: 8777 10:24:48 -40.798033 0.050005 BFGS: 8778 10:24:48 -40.798280 0.057040 BFGS: 8779 10:24:48 -40.801050 0.128728 BFGS: 8780 10:24:48 -40.798490 0.062806 BFGS: 8781 10:24:49 -40.798638 0.067091 BFGS: 8782 10:24:49 -40.800035 0.140825 BFGS: 8783 10:24:49 -40.801701 0.112189 BFGS: 8784 10:24:49 -40.798037 0.050094 BFGS: 8785 10:24:50 -40.798280 0.057052 BFGS: 8786 10:24:50 -40.801057 0.128603 BFGS: 8787 10:24:50 -40.798490 0.062815 BFGS: 8788 10:24:50 -40.798638 0.067098 BFGS: 8789 10:24:51 -40.800043 0.140706 BFGS: 8790 10:24:51 -40.801704 0.110402 BFGS: 8791 10:24:51 -40.798037 0.050066 BFGS: 8792 10:24:51 -40.798283 0.057121 BFGS: 8793 10:24:52 -40.801054 0.128623 BFGS: 8794 10:24:52 -40.798492 0.062883 BFGS: 8795 10:24:52 -40.798640 0.067164 BFGS: 8796 10:24:52 -40.800043 0.140688 BFGS: 8797 10:24:53 -40.801701 0.112353 BFGS: 8798 10:24:53 -40.798041 0.050184 BFGS: 8799 10:24:53 -40.798282 0.057132 BFGS: 8800 10:24:54 -40.801061 0.128507 BFGS: 8801 10:24:54 -40.798491 0.062883 BFGS: 8802 10:24:54 -40.798639 0.067154 BFGS: 8803 10:24:54 -40.800052 0.140583 BFGS: 8804 10:24:55 -40.801704 0.110628 BFGS: 8805 10:24:55 -40.798041 0.050167 BFGS: 8806 10:24:55 -40.798285 0.057196 BFGS: 8807 10:24:55 -40.801059 0.128531 BFGS: 8808 10:24:56 -40.798494 0.062938 BFGS: 8809 10:24:56 -40.798641 0.067203 BFGS: 8810 10:24:56 -40.800052 0.140573 BFGS: 8811 10:24:56 -40.801702 0.112244 BFGS: 8812 10:24:57 -40.798044 0.050278 BFGS: 8813 10:24:57 -40.798285 0.057211 BFGS: 8814 10:24:57 -40.801065 0.128441 BFGS: 8815 10:24:57 -40.798493 0.062939 BFGS: 8816 10:24:58 -40.798640 0.067192 BFGS: 8817 10:24:58 -40.800059 0.140490 BFGS: 8818 10:24:58 -40.801705 0.110992 BFGS: 8819 10:24:58 -40.798045 0.050280 BFGS: 8820 10:24:59 -40.798287 0.057264 BFGS: 8821 10:24:59 -40.801064 0.128453 BFGS: 8822 10:24:59 -40.798495 0.062980 BFGS: 8823 10:24:59 -40.798642 0.067224 BFGS: 8824 10:25:00 -40.800060 0.140475 BFGS: 8825 10:25:00 -40.801703 0.112047 BFGS: 8826 10:25:00 -40.798047 0.050371 BFGS: 8827 10:25:00 -40.798288 0.057286 BFGS: 8828 10:25:01 -40.801068 0.128390 BFGS: 8829 10:25:01 -40.798495 0.062987 BFGS: 8830 10:25:01 -40.798642 0.067218 BFGS: 8831 10:25:01 -40.800066 0.140413 BFGS: 8832 10:25:01 -40.801705 0.111335 BFGS: 8833 10:25:02 -40.798048 0.050393 BFGS: 8834 10:25:02 -40.798289 0.057329 BFGS: 8835 10:25:02 -40.801068 0.128388 BFGS: 8836 10:25:03 -40.798497 0.063017 BFGS: 8837 10:25:03 -40.798643 0.067237 BFGS: 8838 10:25:03 -40.800068 0.140392 BFGS: 8839 10:25:03 -40.801704 0.111905 BFGS: 8840 10:25:03 -40.798050 0.050465 BFGS: 8841 10:25:04 -40.798290 0.057356 BFGS: 8842 10:25:04 -40.801071 0.128347 BFGS: 8843 10:25:04 -40.798497 0.063028 BFGS: 8844 10:25:04 -40.798643 0.067237 BFGS: 8845 10:25:05 -40.800072 0.140346 BFGS: 8846 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10:28:27 -40.798582 0.063579 BFGS: 9747 10:28:27 -40.798721 0.067074 BFGS: 9748 10:28:27 -40.800163 0.139701 BFGS: 9749 10:28:28 -40.801659 0.117831 BFGS: 9750 10:28:28 -40.798170 0.053259 BFGS: 9751 10:28:28 -40.798386 0.058888 BFGS: 9752 10:28:28 -40.801097 0.128271 BFGS: 9753 10:28:28 -40.798583 0.063584 BFGS: 9754 10:28:29 -40.798721 0.067076 BFGS: 9755 10:28:29 -40.800163 0.139705 BFGS: 9756 10:28:29 -40.801659 0.117866 BFGS: 9757 10:28:29 -40.798171 0.053271 BFGS: 9758 10:28:29 -40.798387 0.058896 BFGS: 9759 10:28:30 -40.801096 0.128280 BFGS: 9760 10:28:30 -40.798583 0.063589 BFGS: 9761 10:28:30 -40.798722 0.067079 BFGS: 9762 10:28:30 -40.800162 0.139710 BFGS: 9763 10:28:30 -40.801658 0.117901 BFGS: 9764 10:28:31 -40.798172 0.053284 BFGS: 9765 10:28:31 -40.798388 0.058905 BFGS: 9766 10:28:31 -40.801095 0.128289 BFGS: 9767 10:28:31 -40.798584 0.063594 BFGS: 9768 10:28:31 -40.798723 0.067082 BFGS: 9769 10:28:32 -40.800162 0.139715 BFGS: 9770 10:28:32 -40.801657 0.117936 BFGS: 9771 10:28:32 -40.798172 0.053297 BFGS: 9772 10:28:32 -40.798388 0.058913 BFGS: 9773 10:28:32 -40.801095 0.128298 BFGS: 9774 10:28:33 -40.798585 0.063599 BFGS: 9775 10:28:33 -40.798724 0.067084 BFGS: 9776 10:28:33 -40.800161 0.139720 BFGS: 9777 10:28:33 -40.801656 0.117971 BFGS: 9778 10:28:33 -40.798173 0.053309 BFGS: 9779 10:28:33 -40.798389 0.058921 BFGS: 9780 10:28:34 -40.801094 0.128307 BFGS: 9781 10:28:34 -40.798586 0.063604 BFGS: 9782 10:28:34 -40.798724 0.067087 BFGS: 9783 10:28:34 -40.800161 0.139725 BFGS: 9784 10:28:34 -40.801655 0.118006 BFGS: 9785 10:28:35 -40.798174 0.053322 BFGS: 9786 10:28:35 -40.798390 0.058930 BFGS: 9787 10:28:35 -40.801093 0.128316 BFGS: 9788 10:28:35 -40.798586 0.063608 BFGS: 9789 10:28:35 -40.798725 0.067090 BFGS: 9790 10:28:35 -40.800160 0.139730 BFGS: 9791 10:28:36 -40.801654 0.118041 BFGS: 9792 10:28:36 -40.798175 0.053334 BFGS: 9793 10:28:36 -40.798391 0.058938 BFGS: 9794 10:28:36 -40.801093 0.128326 BFGS: 9795 10:28:36 -40.798587 0.063613 BFGS: 9796 10:28:37 -40.798726 0.067093 BFGS: 9797 10:28:37 -40.800160 0.139736 BFGS: 9798 10:28:37 -40.801653 0.118075 BFGS: 9799 10:28:37 -40.798176 0.053347 BFGS: 9800 10:28:37 -40.798392 0.058946 BFGS: 9801 10:28:38 -40.801092 0.128335 BFGS: 9802 10:28:38 -40.798588 0.063619 BFGS: 9803 10:28:38 -40.798727 0.067096 BFGS: 9804 10:28:38 -40.800159 0.139741 BFGS: 9805 10:28:38 -40.801653 0.118110 BFGS: 9806 10:28:39 -40.798177 0.053359 BFGS: 9807 10:28:39 -40.798392 0.058955 BFGS: 9808 10:28:39 -40.801091 0.128344 BFGS: 9809 10:28:39 -40.798589 0.063624 BFGS: 9810 10:28:39 -40.798727 0.067098 BFGS: 9811 10:28:40 -40.800159 0.139746 BFGS: 9812 10:28:40 -40.801652 0.118144 BFGS: 9813 10:28:40 -40.798177 0.053372 BFGS: 9814 10:28:40 -40.798393 0.058963 BFGS: 9815 10:28:40 -40.801091 0.128354 BFGS: 9816 10:28:41 -40.798589 0.063629 BFGS: 9817 10:28:41 -40.798728 0.067101 BFGS: 9818 10:28:41 -40.800158 0.139752 BFGS: 9819 10:28:41 -40.801651 0.118178 BFGS: 9820 10:28:42 -40.798178 0.053385 BFGS: 9821 10:28:42 -40.798394 0.058972 BFGS: 9822 10:28:42 -40.801090 0.128364 BFGS: 9823 10:28:42 -40.798590 0.063634 BFGS: 9824 10:28:42 -40.798729 0.067104 BFGS: 9825 10:28:43 -40.800158 0.139757 BFGS: 9826 10:28:43 -40.801650 0.118212 BFGS: 9827 10:28:43 -40.798179 0.053397 BFGS: 9828 10:28:43 -40.798395 0.058980 BFGS: 9829 10:28:43 -40.801089 0.128373 BFGS: 9830 10:28:44 -40.798591 0.063639 BFGS: 9831 10:28:44 -40.798730 0.067108 BFGS: 9832 10:28:44 -40.800157 0.139763 BFGS: 9833 10:28:44 -40.801649 0.118246 BFGS: 9834 10:28:44 -40.798180 0.053410 BFGS: 9835 10:28:45 -40.798395 0.058989 BFGS: 9836 10:28:45 -40.801089 0.128383 BFGS: 9837 10:28:45 -40.798592 0.063644 BFGS: 9838 10:28:45 -40.798730 0.067111 BFGS: 9839 10:28:46 -40.800156 0.139769 BFGS: 9840 10:28:46 -40.801648 0.118280 BFGS: 9841 10:28:46 -40.798181 0.053422 BFGS: 9842 10:28:46 -40.798396 0.058997 BFGS: 9843 10:28:46 -40.801088 0.128393 BFGS: 9844 10:28:47 -40.798592 0.063649 BFGS: 9845 10:28:47 -40.798731 0.067114 BFGS: 9846 10:28:47 -40.800156 0.139774 BFGS: 9847 10:28:47 -40.801647 0.118314 BFGS: 9848 10:28:47 -40.798182 0.053435 BFGS: 9849 10:28:48 -40.798397 0.059006 BFGS: 9850 10:28:48 -40.801087 0.128403 BFGS: 9851 10:28:48 -40.798593 0.063655 BFGS: 9852 10:28:48 -40.798732 0.067117 BFGS: 9853 10:28:48 -40.800155 0.139780 BFGS: 9854 10:28:49 -40.801646 0.118348 BFGS: 9855 10:28:49 -40.798183 0.053448 BFGS: 9856 10:28:49 -40.798398 0.059015 BFGS: 9857 10:28:49 -40.801086 0.128413 BFGS: 9858 10:28:49 -40.798594 0.063660 BFGS: 9859 10:28:50 -40.798733 0.067120 BFGS: 9860 10:28:50 -40.800155 0.139786 BFGS: 9861 10:28:50 -40.801645 0.118382 BFGS: 9862 10:28:50 -40.798183 0.053460 BFGS: 9863 10:28:51 -40.798399 0.059023 BFGS: 9864 10:28:51 -40.801086 0.128423 BFGS: 9865 10:28:51 -40.798595 0.063665 BFGS: 9866 10:28:51 -40.798733 0.067123 BFGS: 9867 10:28:51 -40.800154 0.139792 BFGS: 9868 10:28:52 -40.801644 0.118415 BFGS: 9869 10:28:52 -40.798184 0.053473 BFGS: 9870 10:28:52 -40.798399 0.059032 BFGS: 9871 10:28:52 -40.801085 0.128433 BFGS: 9872 10:28:52 -40.798595 0.063671 BFGS: 9873 10:28:53 -40.798734 0.067127 BFGS: 9874 10:28:53 -40.800153 0.139798 BFGS: 9875 10:28:53 -40.801644 0.118448 BFGS: 9876 10:28:53 -40.798185 0.053486 BFGS: 9877 10:28:53 -40.798400 0.059041 BFGS: 9878 10:28:54 -40.801084 0.128444 BFGS: 9879 10:28:54 -40.798596 0.063676 BFGS: 9880 10:28:54 -40.798735 0.067130 BFGS: 9881 10:28:54 -40.800153 0.139804 BFGS: 9882 10:28:54 -40.801643 0.118482 BFGS: 9883 10:28:55 -40.798186 0.053499 BFGS: 9884 10:28:55 -40.798401 0.059049 BFGS: 9885 10:28:55 -40.801083 0.128454 BFGS: 9886 10:28:55 -40.798597 0.063682 BFGS: 9887 10:28:55 -40.798736 0.067133 BFGS: 9888 10:28:56 -40.800152 0.139810 BFGS: 9889 10:28:56 -40.801642 0.118515 BFGS: 9890 10:28:56 -40.798187 0.053511 BFGS: 9891 10:28:56 -40.798402 0.059058 BFGS: 9892 10:28:56 -40.801083 0.128464 BFGS: 9893 10:28:57 -40.798598 0.063687 BFGS: 9894 10:28:57 -40.798736 0.067137 BFGS: 9895 10:28:57 -40.800152 0.139817 BFGS: 9896 10:28:57 -40.801641 0.118548 BFGS: 9897 10:28:57 -40.798188 0.053524 BFGS: 9898 10:28:58 -40.798403 0.059067 BFGS: 9899 10:28:58 -40.801082 0.128475 BFGS: 9900 10:28:58 -40.798598 0.063693 BFGS: 9901 10:28:58 -40.798737 0.067140 BFGS: 9902 10:28:58 -40.800151 0.139823 BFGS: 9903 10:28:59 -40.801640 0.118581 BFGS: 9904 10:28:59 -40.798189 0.053537 BFGS: 9905 10:28:59 -40.798403 0.059076 BFGS: 9906 10:28:59 -40.801081 0.128486 BFGS: 9907 10:28:59 -40.798599 0.063698 BFGS: 9908 10:29:00 -40.798738 0.067144 BFGS: 9909 10:29:00 -40.800150 0.139829 BFGS: 9910 10:29:00 -40.801639 0.118614 BFGS: 9911 10:29:00 -40.798189 0.053550 BFGS: 9912 10:29:00 -40.798404 0.059085 BFGS: 9913 10:29:01 -40.801080 0.128496 BFGS: 9914 10:29:01 -40.798600 0.063704 BFGS: 9915 10:29:01 -40.798739 0.067147 BFGS: 9916 10:29:01 -40.800150 0.139836 BFGS: 9917 10:29:01 -40.801638 0.118647 BFGS: 9918 10:29:02 -40.798190 0.053563 BFGS: 9919 10:29:02 -40.798405 0.059094 BFGS: 9920 10:29:02 -40.801079 0.128507 BFGS: 9921 10:29:02 -40.798601 0.063709 BFGS: 9922 10:29:02 -40.798739 0.067151 BFGS: 9923 10:29:03 -40.800149 0.139842 BFGS: 9924 10:29:03 -40.801637 0.118680 BFGS: 9925 10:29:03 -40.798191 0.053575 BFGS: 9926 10:29:03 -40.798406 0.059103 BFGS: 9927 10:29:03 -40.801079 0.128518 BFGS: 9928 10:29:04 -40.798602 0.063715 BFGS: 9929 10:29:04 -40.798740 0.067154 BFGS: 9930 10:29:04 -40.800148 0.139849 BFGS: 9931 10:29:04 -40.801636 0.118713 BFGS: 9932 10:29:04 -40.798192 0.053588 BFGS: 9933 10:29:05 -40.798407 0.059112 BFGS: 9934 10:29:05 -40.801078 0.128528 BFGS: 9935 10:29:05 -40.798602 0.063721 BFGS: 9936 10:29:05 -40.798741 0.067158 BFGS: 9937 10:29:05 -40.800148 0.139856 BFGS: 9938 10:29:05 -40.801635 0.118745 BFGS: 9939 10:29:06 -40.798193 0.053601 BFGS: 9940 10:29:06 -40.798407 0.059120 BFGS: 9941 10:29:06 -40.801077 0.128539 BFGS: 9942 10:29:06 -40.798603 0.063726 BFGS: 9943 10:29:06 -40.798742 0.067162 BFGS: 9944 10:29:07 -40.800147 0.139862 BFGS: 9945 10:29:07 -40.801634 0.118778 BFGS: 9946 10:29:07 -40.798194 0.053614 BFGS: 9947 10:29:07 -40.798408 0.059130 BFGS: 9948 10:29:07 -40.801076 0.128550 BFGS: 9949 10:29:08 -40.798604 0.063732 BFGS: 9950 10:29:08 -40.798743 0.067165 BFGS: 9951 10:29:08 -40.800147 0.139869 BFGS: 9952 10:29:08 -40.801633 0.118810 BFGS: 9953 10:29:08 -40.798195 0.053627 BFGS: 9954 10:29:09 -40.798409 0.059139 BFGS: 9955 10:29:09 -40.801075 0.128561 BFGS: 9956 10:29:09 -40.798605 0.063738 BFGS: 9957 10:29:09 -40.798743 0.067169 BFGS: 9958 10:29:09 -40.800146 0.139876 BFGS: 9959 10:29:10 -40.801632 0.118842 BFGS: 9960 10:29:10 -40.798195 0.053640 BFGS: 9961 10:29:10 -40.798410 0.059148 BFGS: 9962 10:29:10 -40.801075 0.128573 BFGS: 9963 10:29:10 -40.798606 0.063744 BFGS: 9964 10:29:11 -40.798744 0.067173 BFGS: 9965 10:29:11 -40.800145 0.139883 BFGS: 9966 10:29:11 -40.801631 0.118875 BFGS: 9967 10:29:11 -40.798196 0.053653 BFGS: 9968 10:29:11 -40.798411 0.059157 BFGS: 9969 10:29:12 -40.801074 0.128584 BFGS: 9970 10:29:12 -40.798606 0.063749 BFGS: 9971 10:29:12 -40.798745 0.067177 BFGS: 9972 10:29:12 -40.800144 0.139890 BFGS: 9973 10:29:13 -40.801630 0.118907 BFGS: 9974 10:29:13 -40.798197 0.053666 BFGS: 9975 10:29:13 -40.798411 0.059166 BFGS: 9976 10:29:13 -40.801073 0.128595 BFGS: 9977 10:29:13 -40.798607 0.063755 BFGS: 9978 10:29:14 -40.798746 0.067180 BFGS: 9979 10:29:14 -40.800144 0.139897 BFGS: 9980 10:29:14 -40.801629 0.118939 BFGS: 9981 10:29:14 -40.798198 0.053679 BFGS: 9982 10:29:14 -40.798412 0.059175 BFGS: 9983 10:29:15 -40.801072 0.128606 BFGS: 9984 10:29:15 -40.798608 0.063761 BFGS: 9985 10:29:15 -40.798746 0.067184 BFGS: 9986 10:29:15 -40.800143 0.139904 BFGS: 9987 10:29:15 -40.801628 0.118971 BFGS: 9988 10:29:16 -40.798199 0.053692 BFGS: 9989 10:29:16 -40.798413 0.059184 BFGS: 9990 10:29:16 -40.801071 0.128618 BFGS: 9991 10:29:16 -40.798609 0.063767 BFGS: 9992 10:29:16 -40.798747 0.067188 BFGS: 9993 10:29:17 -40.800142 0.139911 BFGS: 9994 10:29:17 -40.801627 0.119003 BFGS: 9995 10:29:17 -40.798200 0.053705 BFGS: 9996 10:29:17 -40.798414 0.059194 BFGS: 9997 10:29:17 -40.801070 0.128629 BFGS: 9998 10:29:18 -40.798610 0.063773 BFGS: 9999 10:29:18 -40.798748 0.067192 BFGS: 10000 10:29:18 -40.800142 0.139919 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.11873897146050591 eV/Angstrom Maximum stress component: 0.001294363086392458 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.99851532 0.25 0.80887269] [0.00148468 0.75 0.19112731] [0.65183168 0.25 0.1795738 ] [0.34816832 0.75 0.8204262 ] [0.95062204 0.25 0.6060407 ] [0.04937796 0.75 0.3939593 ] [0.489772 0.25 0.35212775] [0.510228 0.75 0.64787225] [0.24760114 0.92863045 0.92664924] [0.75239886 0.42863045 0.07335076] [0.75239886 0.07136955 0.07335076] [0.24760114 0.57136955 0.92664924]] cellpar = Cell([[6.039741186293295, 7.657551527996074e-17, -0.695668996343608], [-7.826886271540979e-17, 6.1359522265198585, -7.92413306843197e-17], [1.5962392380428774, -5.2969275173860755e-17, 4.950116334597444]]) forces = [[-1.18738971e-01 -1.87663804e-18 3.97080569e-02] [ 1.18738971e-01 1.87663804e-18 -3.97080569e-02] [ 2.09312401e-02 -2.40839733e-19 3.30898151e-02] [-2.09312401e-02 2.40839733e-19 -3.30898151e-02] [ 2.30155256e-03 3.87405348e-19 -2.53871208e-02] [-2.30155256e-03 -3.87405348e-19 2.53871208e-02] [ 2.47940367e-02 6.87289840e-19 -2.90095251e-02] [-2.47940367e-02 -6.87289840e-19 2.90095251e-02] [ 5.36703226e-02 -8.41065669e-02 2.52573522e-02] [-5.36703226e-02 -8.41065669e-02 -2.52573522e-02] [-5.36703226e-02 8.41065669e-02 -2.52573522e-02] [ 5.36703226e-02 8.41065669e-02 2.52573522e-02]] stress = [-4.80461780e-04 -8.16161734e-04 8.32498560e-04 -1.82422104e-20 -1.29436309e-03 4.20955538e-21] energy per atom = -3.30706550122035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0