element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 18:09:42 -940.820913 11.693016 BFGS: 1 18:09:42 -967.065788 11.072979 BFGS: 2 18:09:43 -968.031101 7.024875 BFGS: 3 18:09:43 -974.165600 4.987622 BFGS: 4 18:09:44 -974.957424 8.386395 BFGS: 5 18:09:44 -972.803236 9.925599 BFGS: 6 18:09:45 -971.084241 11.651001 BFGS: 7 18:09:45 -970.431523 8.608528 BFGS: 8 18:09:46 -978.013729 4.640168 BFGS: 9 18:09:46 -973.256021 8.923142 BFGS: 10 18:09:46 -977.186053 7.287396 BFGS: 11 18:09:46 -975.099290 8.858869 BFGS: 12 18:09:47 -979.017602 5.617882 BFGS: 13 18:09:47 -971.550735 12.730735 BFGS: 14 18:09:47 -976.716027 9.448972 BFGS: 15 18:09:47 -970.401041 8.715400 BFGS: 16 18:09:48 -979.835628 6.091217 BFGS: 17 18:09:49 -971.625227 9.962904 BFGS: 18 18:09:50 -981.063789 5.984236 BFGS: 19 18:09:50 -977.477991 7.006403 BFGS: 20 18:09:50 -981.469633 4.946845 BFGS: 21 18:09:50 -973.551407 13.436644 BFGS: 22 18:09:51 -980.256019 4.975264 BFGS: 23 18:09:51 -973.698206 7.906818 BFGS: 24 18:09:51 -981.260282 4.032848 BFGS: 25 18:09:51 -974.479215 10.156413 BFGS: 26 18:09:51 -978.981203 5.104629 BFGS: 27 18:09:52 -976.974011 7.103271 BFGS: 28 18:09:52 -981.792628 4.228380 BFGS: 29 18:09:52 -981.165703 4.583836 BFGS: 30 18:09:53 -981.932471 4.887437 BFGS: 31 18:09:53 -980.860947 3.838846 BFGS: 32 18:09:53 -982.252462 4.077659 BFGS: 33 18:09:53 -980.618606 5.896437 BFGS: 34 18:09:53 -982.287594 4.663075 BFGS: 35 18:09:53 -978.674549 9.519891 BFGS: 36 18:09:54 -982.087162 3.530800 BFGS: 37 18:09:54 -981.380062 6.223032 BFGS: 38 18:09:54 -982.610320 1.660297 BFGS: 39 18:09:54 -982.340961 3.592890 BFGS: 40 18:09:54 -982.684556 0.333107 BFGS: 41 18:09:54 -982.694154 0.218541 BFGS: 42 18:09:54 -982.707667 0.276903 BFGS: 43 18:09:54 -982.718774 0.502328 BFGS: 44 18:09:54 -982.734173 0.729172 BFGS: 45 18:09:55 -982.749067 0.460965 BFGS: 46 18:09:55 -982.756941 0.234118 BFGS: 47 18:09:55 -982.761492 0.233678 BFGS: 48 18:09:55 -982.767320 0.273199 BFGS: 49 18:09:55 -982.777761 0.292303 BFGS: 50 18:09:56 -982.789158 0.222593 BFGS: 51 18:09:56 -982.800476 0.246648 BFGS: 52 18:09:56 -982.812137 0.261448 BFGS: 53 18:09:56 -982.824483 0.297823 BFGS: 54 18:09:56 -982.837423 0.287800 BFGS: 55 18:09:56 -982.850734 0.314007 BFGS: 56 18:09:57 -982.864267 0.325444 BFGS: 57 18:09:57 -982.877843 0.333335 BFGS: 58 18:09:58 -982.891345 0.330491 BFGS: 59 18:09:58 -982.904645 0.325256 BFGS: 60 18:09:58 -982.917658 0.313837 BFGS: 61 18:09:58 -982.930290 0.300861 BFGS: 62 18:09:59 -982.942480 0.284187 BFGS: 63 18:09:59 -982.954159 0.266496 BFGS: 64 18:09:59 -982.965283 0.246620 BFGS: 65 18:09:59 -982.975804 0.226090 BFGS: 66 18:09:59 -982.985690 0.204427 BFGS: 67 18:09:59 -982.994906 0.182378 BFGS: 68 18:09:59 -983.003430 0.160096 BFGS: 69 18:09:59 -983.011232 0.137695 BFGS: 70 18:10:00 -983.018293 0.116180 BFGS: 71 18:10:00 -983.024482 0.109636 BFGS: 72 18:10:00 -983.029423 0.108001 BFGS: 73 18:10:00 -983.033768 0.110395 BFGS: 74 18:10:00 -983.037448 0.108027 BFGS: 75 18:10:00 -983.040377 0.107068 BFGS: 76 18:10:00 -983.042140 0.099494 BFGS: 77 18:10:00 -983.043586 0.096043 BFGS: 78 18:10:00 -983.045081 0.087958 BFGS: 79 18:10:00 -983.045712 0.086607 BFGS: 80 18:10:01 -983.046091 0.087238 BFGS: 81 18:10:02 -983.046751 0.086056 BFGS: 82 18:10:02 -983.048380 0.086778 BFGS: 83 18:10:08 -983.051557 0.088023 BFGS: 84 18:10:13 -983.054469 0.112327 BFGS: 85 18:10:17 -983.057358 0.134028 BFGS: 86 18:10:19 -983.060649 0.149619 BFGS: 87 18:10:24 -983.063988 0.159801 BFGS: 88 18:10:28 -983.067394 0.166565 BFGS: 89 18:10:31 -983.070867 0.172742 BFGS: 90 18:10:34 -983.074403 0.178087 BFGS: 91 18:10:37 -983.077996 0.182938 BFGS: 92 18:10:40 -983.081643 0.187328 BFGS: 93 18:10:44 -983.085337 0.191358 BFGS: 94 18:10:46 -983.089076 0.195083 BFGS: 95 18:10:49 -983.092856 0.198556 BFGS: 96 18:10:54 -983.096674 0.201816 BFGS: 97 18:10:57 -983.100526 0.204894 BFGS: 98 18:11:00 -983.104410 0.207818 BFGS: 99 18:11:03 -983.108325 0.210607 BFGS: 100 18:11:06 -983.112268 0.213279 BFGS: 101 18:11:08 -983.116237 0.215849 BFGS: 102 18:11:13 -983.120231 0.218328 BFGS: 103 18:11:18 -983.124248 0.220727 BFGS: 104 18:11:20 -983.128287 0.223053 BFGS: 105 18:11:22 -983.132346 0.225315 BFGS: 106 18:11:24 -983.136426 0.227518 BFGS: 107 18:11:27 -983.140523 0.229669 BFGS: 108 18:11:30 -983.144639 0.231770 BFGS: 109 18:11:33 -983.148770 0.233828 BFGS: 110 18:11:36 -983.152918 0.235845 BFGS: 111 18:11:39 -983.157080 0.237824 BFGS: 112 18:11:41 -983.161257 0.239769 BFGS: 113 18:11:44 -983.165447 0.241683 BFGS: 114 18:11:48 -983.169650 0.243567 BFGS: 115 18:11:52 -983.173864 0.245424 BFGS: 116 18:11:56 -983.178090 0.247255 BFGS: 117 18:11:59 -983.182327 0.249063 BFGS: 118 18:12:03 -983.186574 0.250849 BFGS: 119 18:12:05 -983.190830 0.252615 BFGS: 120 18:12:07 -983.195095 0.254362 BFGS: 121 18:12:10 -983.199369 0.256091 BFGS: 122 18:12:13 -983.203651 0.257804 BFGS: 123 18:12:16 -983.207941 0.259502 BFGS: 124 18:12:20 -983.212238 0.261184 BFGS: 125 18:12:23 -983.216541 0.262854 BFGS: 126 18:12:23 -983.220851 0.264511 BFGS: 127 18:12:24 -983.225157 0.266155 BFGS: 128 18:12:25 -983.229483 0.267639 BFGS: 129 18:12:26 -983.233813 0.269952 BFGS: 130 18:12:26 -983.238147 0.272128 BFGS: 131 18:12:27 -983.242485 0.274150 BFGS: 132 18:12:27 -983.246827 0.276092 BFGS: 133 18:12:28 -983.251174 0.277959 BFGS: 134 18:12:28 -983.255525 0.279777 BFGS: 135 18:12:29 -983.259879 0.281554 BFGS: 136 18:12:29 -983.264237 0.283300 BFGS: 137 18:12:33 -983.268599 0.285020 BFGS: 138 18:12:34 -983.272963 0.286717 BFGS: 139 18:12:35 -983.277330 0.288395 BFGS: 140 18:12:37 -983.281700 0.290056 BFGS: 141 18:12:40 -983.286073 0.291702 BFGS: 142 18:12:41 -983.290449 0.293334 BFGS: 143 18:12:42 -983.294826 0.294953 BFGS: 144 18:12:44 -983.299207 0.296562 BFGS: 145 18:12:46 -983.303589 0.298159 BFGS: 146 18:12:47 -983.307973 0.299746 BFGS: 147 18:12:49 -983.312359 0.301324 BFGS: 148 18:12:51 -983.316748 0.302892 BFGS: 149 18:12:53 -983.321137 0.304453 BFGS: 150 18:12:55 -983.325529 0.306004 BFGS: 151 18:12:57 -983.329922 0.307548 BFGS: 152 18:12:58 -983.334317 0.309084 BFGS: 153 18:12:59 -983.338713 0.310613 BFGS: 154 18:13:00 -983.343110 0.312134 BFGS: 155 18:13:01 -983.347508 0.313648 BFGS: 156 18:13:02 -983.351907 0.315156 BFGS: 157 18:13:04 -983.356308 0.316657 BFGS: 158 18:13:05 -983.360709 0.318151 BFGS: 159 18:13:06 -983.365111 0.319638 BFGS: 160 18:13:07 -983.369513 0.321119 BFGS: 161 18:13:08 -983.373917 0.322594 BFGS: 162 18:13:09 -983.378320 0.324063 BFGS: 163 18:13:10 -983.382724 0.325525 BFGS: 164 18:13:10 -983.387129 0.326981 BFGS: 165 18:13:11 -983.391533 0.328431 BFGS: 166 18:13:11 -983.395938 0.329875 BFGS: 167 18:13:13 -983.400343 0.331314 BFGS: 168 18:13:14 -983.404747 0.332746 BFGS: 169 18:13:15 -983.409152 0.334172 BFGS: 170 18:13:16 -983.413556 0.335592 BFGS: 171 18:13:17 -983.417959 0.337006 BFGS: 172 18:13:17 -983.422363 0.338415 BFGS: 173 18:13:19 -983.426765 0.339817 BFGS: 174 18:13:22 -983.431167 0.341214 BFGS: 175 18:13:23 -983.435569 0.342604 BFGS: 176 18:13:25 -983.439969 0.343989 BFGS: 177 18:13:25 -983.444369 0.345368 BFGS: 178 18:13:27 -983.448767 0.346741 BFGS: 179 18:13:28 -983.453164 0.348108 BFGS: 180 18:13:29 -983.457561 0.349468 BFGS: 181 18:13:30 -983.461955 0.350823 BFGS: 182 18:13:31 -983.466349 0.352172 BFGS: 183 18:13:32 -983.470741 0.353515 BFGS: 184 18:13:34 -983.475131 0.354851 BFGS: 185 18:13:35 -983.479520 0.356182 BFGS: 186 18:13:36 -983.483907 0.357506 BFGS: 187 18:13:36 -983.488292 0.358824 BFGS: 188 18:13:37 -983.492675 0.360136 BFGS: 189 18:13:39 -983.497056 0.361441 BFGS: 190 18:13:42 -983.501435 0.362740 BFGS: 191 18:13:42 -983.505812 0.364033 BFGS: 192 18:13:43 -983.510186 0.365320 BFGS: 193 18:13:44 -983.514558 0.366599 BFGS: 194 18:13:46 -983.518928 0.367873 BFGS: 195 18:13:48 -983.523294 0.369139 BFGS: 196 18:13:49 -983.527659 0.370399 BFGS: 197 18:13:49 -983.532020 0.371653 BFGS: 198 18:13:50 -983.536379 0.372899 BFGS: 199 18:13:52 -983.540735 0.374139 BFGS: 200 18:13:53 -983.545087 0.375372 BFGS: 201 18:13:54 -983.549437 0.376598 BFGS: 202 18:13:55 -983.553783 0.377817 BFGS: 203 18:13:57 -983.558126 0.379029 BFGS: 204 18:13:58 -983.562466 0.380233 BFGS: 205 18:13:59 -983.566802 0.381431 BFGS: 206 18:14:01 -983.571135 0.382621 BFGS: 207 18:14:02 -983.575464 0.383804 BFGS: 208 18:14:03 -983.579789 0.384980 BFGS: 209 18:14:05 -983.584111 0.386148 BFGS: 210 18:14:05 -983.588429 0.387308 BFGS: 211 18:14:05 -983.592743 0.388461 BFGS: 212 18:14:07 -983.597045 0.389607 BFGS: 213 18:14:07 -983.601270 0.389098 BFGS: 214 18:14:08 -983.605479 0.389600 BFGS: 215 18:14:09 -983.609722 0.391043 BFGS: 216 18:14:10 -983.613960 0.392373 BFGS: 217 18:14:11 -983.618168 0.393191 BFGS: 218 18:14:12 -983.622366 0.394063 BFGS: 219 18:14:13 -983.626578 0.395205 BFGS: 220 18:14:15 -983.630770 0.396297 BFGS: 221 18:14:17 -983.634955 0.397218 BFGS: 222 18:14:18 -983.639145 0.398315 BFGS: 223 18:14:19 -983.643319 0.399366 BFGS: 224 18:14:21 -983.647488 0.400313 BFGS: 225 18:14:21 -983.651650 0.401332 BFGS: 226 18:14:22 -983.655806 0.402319 BFGS: 227 18:14:24 -983.659957 0.403311 BFGS: 228 18:14:25 -983.664102 0.404289 BFGS: 229 18:14:26 -983.668240 0.405262 BFGS: 230 18:14:27 -983.672373 0.406223 BFGS: 231 18:14:29 -983.676499 0.407176 BFGS: 232 18:14:31 -983.680620 0.408119 BFGS: 233 18:14:32 -983.684734 0.409052 BFGS: 234 18:14:33 -983.688842 0.409976 BFGS: 235 18:14:35 -983.692944 0.410889 BFGS: 236 18:14:37 -983.697040 0.411793 BFGS: 237 18:14:40 -983.701129 0.412686 BFGS: 238 18:14:41 -983.705212 0.413569 BFGS: 239 18:14:42 -983.709289 0.414442 BFGS: 240 18:14:44 -983.713359 0.415305 BFGS: 241 18:14:46 -983.717422 0.416157 BFGS: 242 18:14:47 -983.721479 0.416999 BFGS: 243 18:14:48 -983.725530 0.417830 BFGS: 244 18:14:49 -983.729574 0.418650 BFGS: 245 18:14:50 -983.733611 0.419460 BFGS: 246 18:14:53 -983.737642 0.420259 BFGS: 247 18:14:55 -983.741666 0.421047 BFGS: 248 18:14:57 -983.745684 0.422423 BFGS: 249 18:14:57 -983.749695 0.425302 BFGS: 250 18:15:00 -983.753699 0.428180 BFGS: 251 18:15:01 -983.757696 0.431055 BFGS: 252 18:15:02 -983.761687 0.433928 BFGS: 253 18:15:03 -983.765670 0.436798 BFGS: 254 18:15:04 -983.769648 0.439665 BFGS: 255 18:15:05 -983.773618 0.442529 BFGS: 256 18:15:07 -983.777582 0.445390 BFGS: 257 18:15:09 -983.781538 0.448247 BFGS: 258 18:15:11 -983.785488 0.451100 BFGS: 259 18:15:13 -983.789432 0.453949 BFGS: 260 18:15:15 -983.793368 0.456793 BFGS: 261 18:15:16 -983.797298 0.459632 BFGS: 262 18:15:16 -983.801221 0.462466 BFGS: 263 18:15:17 -983.805138 0.465295 BFGS: 264 18:15:19 -983.809047 0.468117 BFGS: 265 18:15:21 -983.812950 0.470934 BFGS: 266 18:15:24 -983.816846 0.473745 BFGS: 267 18:15:25 -983.820736 0.476548 BFGS: 268 18:15:25 -983.824619 0.479345 BFGS: 269 18:15:26 -983.828495 0.482134 BFGS: 270 18:15:27 -983.832365 0.484916 BFGS: 271 18:15:28 -983.836229 0.487690 BFGS: 272 18:15:28 -983.840086 0.490456 BFGS: 273 18:15:29 -983.843936 0.493212 BFGS: 274 18:15:30 -983.847780 0.495960 BFGS: 275 18:15:31 -983.851618 0.498699 BFGS: 276 18:15:32 -983.855449 0.501428 BFGS: 277 18:15:33 -983.859275 0.504147 BFGS: 278 18:15:34 -983.863094 0.506856 BFGS: 279 18:15:35 -983.866907 0.509554 BFGS: 280 18:15:35 -983.870713 0.512241 BFGS: 281 18:15:36 -983.874514 0.514917 BFGS: 282 18:15:37 -983.878309 0.517581 BFGS: 283 18:15:37 -983.882099 0.520232 BFGS: 284 18:15:39 -983.885882 0.522872 BFGS: 285 18:15:40 -983.889660 0.525498 BFGS: 286 18:15:42 -983.893432 0.528112 BFGS: 287 18:15:42 -983.897199 0.530711 BFGS: 288 18:15:44 -983.900960 0.533297 BFGS: 289 18:15:45 -983.904716 0.535868 BFGS: 290 18:15:46 -983.908467 0.538425 BFGS: 291 18:15:47 -983.912212 0.540967 BFGS: 292 18:15:48 -983.915953 0.543493 BFGS: 293 18:15:49 -983.919689 0.546003 BFGS: 294 18:15:49 -983.923420 0.548496 BFGS: 295 18:15:50 -983.927146 0.550974 BFGS: 296 18:15:50 -983.930868 0.553434 BFGS: 297 18:15:52 -983.934586 0.555876 BFGS: 298 18:15:53 -983.938299 0.558300 BFGS: 299 18:15:54 -983.942008 0.560707 BFGS: 300 18:15:55 -983.945713 0.563094 BFGS: 301 18:15:56 -983.949415 0.565462 BFGS: 302 18:15:57 -983.953113 0.567811 BFGS: 303 18:15:58 -983.956807 0.570139 BFGS: 304 18:15:58 -983.960498 0.572448 BFGS: 305 18:15:59 -983.964185 0.574735 BFGS: 306 18:16:00 -983.967870 0.577001 BFGS: 307 18:16:01 -983.971552 0.579245 BFGS: 308 18:16:01 -983.975231 0.581467 BFGS: 309 18:16:02 -983.978908 0.583666 BFGS: 310 18:16:03 -983.982582 0.585842 BFGS: 311 18:16:05 -983.986254 0.587994 BFGS: 312 18:16:06 -983.989924 0.590123 BFGS: 313 18:16:07 -983.993593 0.592227 BFGS: 314 18:16:08 -983.997260 0.594306 BFGS: 315 18:16:09 -984.000926 0.596360 BFGS: 316 18:16:11 -984.004590 0.598388 BFGS: 317 18:16:12 -984.008254 0.600390 BFGS: 318 18:16:13 -984.011917 0.602364 BFGS: 319 18:16:14 -984.015580 0.604312 BFGS: 320 18:16:16 -984.019242 0.606232 BFGS: 321 18:16:17 -984.022904 0.608123 BFGS: 322 18:16:18 -984.026567 0.609986 BFGS: 323 18:16:19 -984.030230 0.611820 BFGS: 324 18:16:20 -984.033894 0.613624 BFGS: 325 18:16:22 -984.037559 0.615398 BFGS: 326 18:16:24 -984.041226 0.617141 BFGS: 327 18:16:26 -984.044893 0.618853 BFGS: 328 18:16:28 -984.048563 0.620534 BFGS: 329 18:16:29 -984.052235 0.622182 BFGS: 330 18:16:30 -984.055909 0.623797 BFGS: 331 18:16:31 -984.059585 0.625380 BFGS: 332 18:16:32 -984.063265 0.626928 BFGS: 333 18:16:33 -984.066948 0.628443 BFGS: 334 18:16:34 -984.070634 0.629923 BFGS: 335 18:16:35 -984.074324 0.631367 BFGS: 336 18:16:35 -984.078018 0.632776 BFGS: 337 18:16:36 -984.081717 0.634148 BFGS: 338 18:16:37 -984.085420 0.635484 BFGS: 339 18:16:38 -984.089128 0.636782 BFGS: 340 18:16:40 -984.092842 0.638042 BFGS: 341 18:16:41 -984.096561 0.639264 BFGS: 342 18:16:42 -984.100286 0.640447 BFGS: 343 18:16:44 -984.104018 0.641591 BFGS: 344 18:16:45 -984.107756 0.642694 BFGS: 345 18:16:45 -984.111502 0.643756 BFGS: 346 18:16:46 -984.115254 0.644778 BFGS: 347 18:16:47 -984.119015 0.645757 BFGS: 348 18:16:49 -984.122783 0.646695 BFGS: 349 18:16:50 -984.126560 0.647589 BFGS: 350 18:16:51 -984.130345 0.648440 BFGS: 351 18:16:52 -984.134140 0.649247 BFGS: 352 18:16:54 -984.137944 0.650009 BFGS: 353 18:16:56 -984.141758 0.650726 BFGS: 354 18:16:58 -984.145582 0.651397 BFGS: 355 18:16:59 -984.149416 0.652022 BFGS: 356 18:17:00 -984.153262 0.652600 BFGS: 357 18:17:00 -984.157119 0.653130 BFGS: 358 18:17:01 -984.160987 0.653611 BFGS: 359 18:17:02 -984.164868 0.654044 BFGS: 360 18:17:03 -984.168761 0.654428 BFGS: 361 18:17:03 -984.172667 0.654761 BFGS: 362 18:17:04 -984.176586 0.655044 BFGS: 363 18:17:05 -984.180518 0.655275 BFGS: 364 18:17:05 -984.184465 0.655455 BFGS: 365 18:17:08 -984.188426 0.655581 BFGS: 366 18:17:09 -984.192402 0.655654 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BFGS: 917 18:27:09 -984.756634 0.020111 BFGS: 918 18:27:11 -984.756675 0.004102 BFGS: 919 18:27:12 -984.756677 0.003404 BFGS: 920 18:27:12 -984.756635 0.020095 BFGS: 921 18:27:13 -984.756677 0.017105 BFGS: 922 18:27:14 -984.756536 0.019491 BFGS: 923 18:27:14 -984.756637 0.010670 BFGS: 924 18:27:15 -984.756634 0.020215 BFGS: 925 18:27:16 -984.756662 0.006955 BFGS: 926 18:27:16 -984.756671 0.005161 BFGS: 927 18:27:17 -984.756634 0.020111 BFGS: 928 18:27:18 -984.756675 0.004102 BFGS: 929 18:27:19 -984.756677 0.003404 BFGS: 930 18:27:20 -984.756635 0.020095 BFGS: 931 18:27:21 -984.756677 0.017105 BFGS: 932 18:27:21 -984.756536 0.019488 BFGS: 933 18:27:23 -984.756637 0.010671 BFGS: 934 18:27:24 -984.756634 0.020216 BFGS: 935 18:27:27 -984.756662 0.006955 BFGS: 936 18:27:28 -984.756671 0.005161 BFGS: 937 18:27:28 -984.756634 0.020111 BFGS: 938 18:27:29 -984.756675 0.004102 BFGS: 939 18:27:29 -984.756677 0.003404 BFGS: 940 18:27:29 -984.756635 0.020095 BFGS: 941 18:27:30 -984.756677 0.017105 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0.020095 BFGS: 1041 18:29:17 -984.756677 0.017106 BFGS: 1042 18:29:18 -984.756536 0.019458 BFGS: 1043 18:29:19 -984.756637 0.010673 BFGS: 1044 18:29:19 -984.756634 0.020224 BFGS: 1045 18:29:20 -984.756662 0.006954 BFGS: 1046 18:29:21 -984.756671 0.005160 BFGS: 1047 18:29:21 -984.756634 0.020111 BFGS: 1048 18:29:22 -984.756675 0.004101 BFGS: 1049 18:29:24 -984.756677 0.003403 BFGS: 1050 18:29:24 -984.756635 0.020095 BFGS: 1051 18:29:25 -984.756677 0.017106 BFGS: 1052 18:29:25 -984.756536 0.019456 BFGS: 1053 18:29:26 -984.756637 0.010673 BFGS: 1054 18:29:27 -984.756634 0.020225 BFGS: 1055 18:29:28 -984.756662 0.006954 BFGS: 1056 18:29:28 -984.756671 0.005159 BFGS: 1057 18:29:29 -984.756634 0.020111 BFGS: 1058 18:29:30 -984.756675 0.004101 BFGS: 1059 18:29:31 -984.756677 0.003403 BFGS: 1060 18:29:32 -984.756635 0.020095 BFGS: 1061 18:29:32 -984.756677 0.017106 BFGS: 1062 18:29:33 -984.756536 0.019454 BFGS: 1063 18:29:34 -984.756637 0.010673 BFGS: 1064 18:29:35 -984.756634 0.020226 BFGS: 1065 18:29:36 -984.756662 0.006954 BFGS: 1066 18:29:36 -984.756671 0.005159 BFGS: 1067 18:29:38 -984.756634 0.020111 BFGS: 1068 18:29:39 -984.756675 0.004101 BFGS: 1069 18:29:40 -984.756677 0.003403 BFGS: 1070 18:29:41 -984.756635 0.020095 BFGS: 1071 18:29:44 -984.756677 0.017106 BFGS: 1072 18:29:46 -984.756536 0.019451 BFGS: 1073 18:29:47 -984.756637 0.010673 BFGS: 1074 18:29:48 -984.756634 0.020226 BFGS: 1075 18:29:49 -984.756662 0.006954 BFGS: 1076 18:29:50 -984.756671 0.005159 BFGS: 1077 18:29:52 -984.756634 0.020111 BFGS: 1078 18:29:53 -984.756675 0.004101 BFGS: 1079 18:29:54 -984.756677 0.003403 BFGS: 1080 18:29:55 -984.756635 0.020095 BFGS: 1081 18:29:56 -984.756677 0.017106 BFGS: 1082 18:29:56 -984.756536 0.019449 BFGS: 1083 18:29:58 -984.756637 0.010674 BFGS: 1084 18:29:59 -984.756634 0.020227 BFGS: 1085 18:30:00 -984.756662 0.006954 BFGS: 1086 18:30:00 -984.756671 0.005159 BFGS: 1087 18:30:01 -984.756634 0.020111 BFGS: 1088 18:30:03 -984.756675 0.004100 BFGS: 1089 18:30:04 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0.010674 BFGS: 1114 18:30:22 -984.756634 0.020228 BFGS: 1115 18:30:22 -984.756662 0.006954 BFGS: 1116 18:30:22 -984.756671 0.005159 BFGS: 1117 18:30:23 -984.756634 0.020111 BFGS: 1118 18:30:24 -984.756675 0.004100 BFGS: 1119 18:30:25 -984.756677 0.003403 BFGS: 1120 18:30:26 -984.756635 0.020095 BFGS: 1121 18:30:27 -984.756677 0.017106 BFGS: 1122 18:30:27 -984.756536 0.019441 BFGS: 1123 18:30:28 -984.756637 0.010674 BFGS: 1124 18:30:30 -984.756634 0.020229 BFGS: 1125 18:30:31 -984.756662 0.006954 BFGS: 1126 18:30:33 -984.756671 0.005159 BFGS: 1127 18:30:35 -984.756634 0.020111 BFGS: 1128 18:30:36 -984.756675 0.004100 BFGS: 1129 18:30:36 -984.756677 0.003403 BFGS: 1130 18:30:37 -984.756635 0.020095 BFGS: 1131 18:30:37 -984.756677 0.017106 BFGS: 1132 18:30:38 -984.756536 0.019439 BFGS: 1133 18:30:39 -984.756637 0.010674 BFGS: 1134 18:30:40 -984.756634 0.020230 BFGS: 1135 18:30:42 -984.756662 0.006954 BFGS: 1136 18:30:44 -984.756671 0.005159 BFGS: 1137 18:30:45 -984.756634 0.020111 BFGS: 1138 18:30:46 -984.756675 0.004100 BFGS: 1139 18:30:47 -984.756677 0.003403 BFGS: 1140 18:30:48 -984.756635 0.020095 BFGS: 1141 18:30:49 -984.756677 0.017106 BFGS: 1142 18:30:50 -984.756536 0.019437 BFGS: 1143 18:30:50 -984.756637 0.010674 BFGS: 1144 18:30:51 -984.756634 0.020230 BFGS: 1145 18:30:52 -984.756662 0.006954 BFGS: 1146 18:30:53 -984.756671 0.005159 BFGS: 1147 18:30:53 -984.756634 0.020111 BFGS: 1148 18:30:54 -984.756675 0.004100 BFGS: 1149 18:30:54 -984.756677 0.003403 BFGS: 1150 18:30:55 -984.756635 0.020095 BFGS: 1151 18:30:56 -984.756677 0.017106 BFGS: 1152 18:30:56 -984.756536 0.019435 BFGS: 1153 18:30:57 -984.756637 0.010674 BFGS: 1154 18:30:57 -984.756634 0.020231 BFGS: 1155 18:30:58 -984.756662 0.006954 BFGS: 1156 18:30:59 -984.756671 0.005158 BFGS: 1157 18:30:59 -984.756634 0.020111 BFGS: 1158 18:31:01 -984.756675 0.004100 BFGS: 1159 18:31:01 -984.756677 0.003403 BFGS: 1160 18:31:02 -984.756635 0.020095 BFGS: 1161 18:31:02 -984.756677 0.017106 BFGS: 1162 18:31:02 -984.756536 0.019433 BFGS: 1163 18:31:03 -984.756637 0.010674 BFGS: 1164 18:31:04 -984.756634 0.020231 BFGS: 1165 18:31:05 -984.756662 0.006954 BFGS: 1166 18:31:06 -984.756671 0.005158 BFGS: 1167 18:31:07 -984.756634 0.020111 BFGS: 1168 18:31:08 -984.756675 0.004100 BFGS: 1169 18:31:09 -984.756677 0.003403 BFGS: 1170 18:31:10 -984.756635 0.020095 BFGS: 1171 18:31:12 -984.756677 0.017106 BFGS: 1172 18:31:13 -984.756536 0.019431 BFGS: 1173 18:31:15 -984.756637 0.010675 BFGS: 1174 18:31:17 -984.756634 0.020232 BFGS: 1175 18:31:19 -984.756662 0.006954 BFGS: 1176 18:31:22 -984.756671 0.005158 BFGS: 1177 18:31:23 -984.756634 0.020111 BFGS: 1178 18:31:24 -984.756675 0.004100 BFGS: 1179 18:31:26 -984.756677 0.003402 BFGS: 1180 18:31:28 -984.756635 0.020095 BFGS: 1181 18:31:29 -984.756677 0.017106 BFGS: 1182 18:31:29 -984.756536 0.019429 BFGS: 1183 18:31:30 -984.756637 0.010675 BFGS: 1184 18:31:31 -984.756634 0.020232 BFGS: 1185 18:31:31 -984.756662 0.006954 BFGS: 1186 18:31:32 -984.756671 0.005158 BFGS: 1187 18:31:32 -984.756634 0.020111 BFGS: 1188 18:31:33 -984.756675 0.004100 BFGS: 1189 18:31:33 -984.756677 0.003402 BFGS: 1190 18:31:34 -984.756635 0.020095 BFGS: 1191 18:31:34 -984.756677 0.017106 BFGS: 1192 18:31:35 -984.756536 0.019427 BFGS: 1193 18:31:36 -984.756637 0.010675 BFGS: 1194 18:31:36 -984.756634 0.020232 BFGS: 1195 18:31:37 -984.756662 0.006954 BFGS: 1196 18:31:37 -984.756671 0.005158 BFGS: 1197 18:31:38 -984.756634 0.020111 BFGS: 1198 18:31:39 -984.756675 0.004100 BFGS: 1199 18:31:39 -984.756677 0.003402 BFGS: 1200 18:31:40 -984.756635 0.020095 BFGS: 1201 18:31:40 -984.756677 0.017106 BFGS: 1202 18:31:41 -984.756536 0.019426 BFGS: 1203 18:31:41 -984.756637 0.010675 BFGS: 1204 18:31:42 -984.756634 0.020233 BFGS: 1205 18:31:42 -984.756662 0.006954 BFGS: 1206 18:31:43 -984.756671 0.005158 BFGS: 1207 18:31:43 -984.756634 0.020111 BFGS: 1208 18:31:44 -984.756675 0.004100 BFGS: 1209 18:31:44 -984.756677 0.003402 BFGS: 1210 18:31:45 -984.756635 0.020095 BFGS: 1211 18:31:46 -984.756677 0.017106 BFGS: 1212 18:31:48 -984.756536 0.019424 BFGS: 1213 18:31:49 -984.756637 0.010675 BFGS: 1214 18:31:51 -984.756634 0.020233 BFGS: 1215 18:31:52 -984.756662 0.006954 BFGS: 1216 18:31:53 -984.756671 0.005158 BFGS: 1217 18:31:56 -984.756634 0.020111 BFGS: 1218 18:31:57 -984.756675 0.004100 BFGS: 1219 18:31:58 -984.756677 0.003402 BFGS: 1220 18:31:59 -984.756635 0.020095 BFGS: 1221 18:32:00 -984.756677 0.017106 BFGS: 1222 18:32:00 -984.756536 0.019422 BFGS: 1223 18:32:01 -984.756637 0.010675 BFGS: 1224 18:32:02 -984.756634 0.020234 BFGS: 1225 18:32:03 -984.756662 0.006954 BFGS: 1226 18:32:04 -984.756671 0.005158 BFGS: 1227 18:32:05 -984.756634 0.020111 BFGS: 1228 18:32:06 -984.756675 0.004100 BFGS: 1229 18:32:06 -984.756677 0.003402 BFGS: 1230 18:32:07 -984.756635 0.020095 BFGS: 1231 18:32:08 -984.756677 0.017106 BFGS: 1232 18:32:08 -984.756536 0.019421 BFGS: 1233 18:32:09 -984.756637 0.010675 BFGS: 1234 18:32:09 -984.756634 0.020234 BFGS: 1235 18:32:10 -984.756662 0.006954 BFGS: 1236 18:32:11 -984.756671 0.005158 BFGS: 1237 18:32:11 -984.756634 0.020111 BFGS: 1238 18:32:12 -984.756675 0.004100 BFGS: 1239 18:32:12 -984.756677 0.003402 BFGS: 1240 18:32:13 -984.756635 0.020095 BFGS: 1241 18:32:14 -984.756677 0.017106 BFGS: 1242 18:32:14 -984.756536 0.019419 BFGS: 1243 18:32:15 -984.756637 0.010675 BFGS: 1244 18:32:16 -984.756634 0.020235 BFGS: 1245 18:32:17 -984.756662 0.006954 BFGS: 1246 18:32:18 -984.756671 0.005158 BFGS: 1247 18:32:19 -984.756634 0.020111 BFGS: 1248 18:32:20 -984.756675 0.004099 BFGS: 1249 18:32:21 -984.756677 0.003402 BFGS: 1250 18:32:21 -984.756635 0.020095 BFGS: 1251 18:32:22 -984.756677 0.017106 BFGS: 1252 18:32:24 -984.756536 0.019417 BFGS: 1253 18:32:25 -984.756637 0.010675 BFGS: 1254 18:32:28 -984.756634 0.020235 BFGS: 1255 18:32:29 -984.756662 0.006954 BFGS: 1256 18:32:32 -984.756671 0.005158 BFGS: 1257 18:32:33 -984.756634 0.020112 BFGS: 1258 18:32:35 -984.756675 0.004099 BFGS: 1259 18:32:36 -984.756677 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0.003400 BFGS: 1990 18:42:59 -984.756635 0.020094 BFGS: 1991 18:43:00 -984.756677 0.017107 BFGS: 1992 18:43:00 -984.756536 0.019347 BFGS: 1993 18:43:01 -984.756637 0.010677 BFGS: 1994 18:43:01 -984.756634 0.020251 BFGS: 1995 18:43:02 -984.756662 0.006954 BFGS: 1996 18:43:02 -984.756671 0.005155 BFGS: 1997 18:43:03 -984.756634 0.020113 BFGS: 1998 18:43:04 -984.756675 0.004097 BFGS: 1999 18:43:04 -984.756677 0.003400 BFGS: 2000 18:43:05 -984.756635 0.020094 BFGS: 2001 18:43:05 -984.756677 0.017107 BFGS: 2002 18:43:06 -984.756536 0.019346 BFGS: 2003 18:43:07 -984.756637 0.010677 BFGS: 2004 18:43:08 -984.756634 0.020251 BFGS: 2005 18:43:10 -984.756662 0.006954 BFGS: 2006 18:43:11 -984.756671 0.005155 BFGS: 2007 18:43:11 -984.756634 0.020113 BFGS: 2008 18:43:12 -984.756675 0.004097 BFGS: 2009 18:43:14 -984.756677 0.003400 BFGS: 2010 18:43:16 -984.756635 0.020094 BFGS: 2011 18:43:17 -984.756677 0.017107 BFGS: 2012 18:43:17 -984.756536 0.019346 BFGS: 2013 18:43:18 -984.756637 0.010677 BFGS: 2014 18:43:19 -984.756634 0.020251 BFGS: 2015 18:43:20 -984.756662 0.006954 BFGS: 2016 18:43:21 -984.756671 0.005155 BFGS: 2017 18:43:22 -984.756634 0.020113 BFGS: 2018 18:43:22 -984.756675 0.004097 BFGS: 2019 18:43:23 -984.756677 0.003400 BFGS: 2020 18:43:27 -984.756635 0.020094 BFGS: 2021 18:43:28 -984.756677 0.017107 BFGS: 2022 18:43:30 -984.756536 0.019345 BFGS: 2023 18:43:31 -984.756637 0.010677 BFGS: 2024 18:43:32 -984.756634 0.020251 BFGS: 2025 18:43:33 -984.756662 0.006954 BFGS: 2026 18:43:34 -984.756671 0.005155 BFGS: 2027 18:43:35 -984.756634 0.020113 BFGS: 2028 18:43:36 -984.756675 0.004097 BFGS: 2029 18:43:38 -984.756677 0.003400 BFGS: 2030 18:43:40 -984.756635 0.020094 BFGS: 2031 18:43:41 -984.756677 0.017107 BFGS: 2032 18:43:42 -984.756536 0.019345 BFGS: 2033 18:43:43 -984.756637 0.010677 BFGS: 2034 18:43:44 -984.756634 0.020252 BFGS: 2035 18:43:44 -984.756662 0.006954 BFGS: 2036 18:43:46 -984.756671 0.005155 BFGS: 2037 18:43:46 -984.756634 0.020113 BFGS: 2038 18:43:47 -984.756675 0.004097 BFGS: 2039 18:43:49 -984.756677 0.003400 BFGS: 2040 18:43:50 -984.756635 0.020094 BFGS: 2041 18:43:51 -984.756677 0.017107 BFGS: 2042 18:43:52 -984.756536 0.019344 BFGS: 2043 18:43:53 -984.756637 0.010677 BFGS: 2044 18:43:54 -984.756634 0.020252 BFGS: 2045 18:43:54 -984.756662 0.006954 BFGS: 2046 18:43:55 -984.756671 0.005155 BFGS: 2047 18:43:55 -984.756634 0.020113 BFGS: 2048 18:43:56 -984.756675 0.004097 BFGS: 2049 18:43:58 -984.756677 0.003400 BFGS: 2050 18:43:59 -984.756635 0.020094 BFGS: 2051 18:44:01 -984.756677 0.017107 BFGS: 2052 18:44:02 -984.756536 0.019343 BFGS: 2053 18:44:03 -984.756637 0.010677 BFGS: 2054 18:44:05 -984.756634 0.020252 BFGS: 2055 18:44:05 -984.756662 0.006954 BFGS: 2056 18:44:06 -984.756671 0.005155 BFGS: 2057 18:44:07 -984.756634 0.020113 BFGS: 2058 18:44:07 -984.756675 0.004097 BFGS: 2059 18:44:08 -984.756677 0.003400 BFGS: 2060 18:44:08 -984.756635 0.020094 BFGS: 2061 18:44:09 -984.756677 0.017107 BFGS: 2062 18:44:10 -984.756536 0.019343 BFGS: 2063 18:44:10 -984.756637 0.010677 BFGS: 2064 18:44:11 -984.756634 0.020252 BFGS: 2065 18:44:11 -984.756662 0.006954 BFGS: 2066 18:44:11 -984.756671 0.005155 BFGS: 2067 18:44:12 -984.756634 0.020113 BFGS: 2068 18:44:13 -984.756675 0.004097 BFGS: 2069 18:44:13 -984.756677 0.003400 BFGS: 2070 18:44:15 -984.756635 0.020094 BFGS: 2071 18:44:16 -984.756677 0.017107 BFGS: 2072 18:44:16 -984.756536 0.019342 BFGS: 2073 18:44:17 -984.756637 0.010677 BFGS: 2074 18:44:18 -984.756634 0.020252 BFGS: 2075 18:44:18 -984.756663 0.006954 BFGS: 2076 18:44:19 -984.756671 0.005155 BFGS: 2077 18:44:19 -984.756634 0.020113 BFGS: 2078 18:44:19 -984.756675 0.004097 BFGS: 2079 18:44:20 -984.756677 0.003400 BFGS: 2080 18:44:20 -984.756635 0.020094 BFGS: 2081 18:44:21 -984.756677 0.017107 BFGS: 2082 18:44:22 -984.756536 0.019342 BFGS: 2083 18:44:22 -984.756637 0.010677 BFGS: 2084 18:44:23 -984.756634 0.020252 BFGS: 2085 18:44:24 -984.756663 0.006954 BFGS: 2086 18:44:24 -984.756671 0.005155 BFGS: 2087 18:44:25 -984.756634 0.020113 BFGS: 2088 18:44:25 -984.756675 0.004097 BFGS: 2089 18:44:26 -984.756677 0.003400 BFGS: 2090 18:44:26 -984.756635 0.020094 BFGS: 2091 18:44:27 -984.756677 0.017107 BFGS: 2092 18:44:28 -984.756536 0.019341 BFGS: 2093 18:44:29 -984.756637 0.010677 BFGS: 2094 18:44:29 -984.756634 0.020252 BFGS: 2095 18:44:30 -984.756663 0.006954 BFGS: 2096 18:44:30 -984.756671 0.005155 BFGS: 2097 18:44:30 -984.756634 0.020113 BFGS: 2098 18:44:31 -984.756675 0.004097 BFGS: 2099 18:44:32 -984.756677 0.003400 BFGS: 2100 18:44:34 -984.756635 0.020094 BFGS: 2101 18:44:34 -984.756677 0.017107 BFGS: 2102 18:44:35 -984.756536 0.019341 BFGS: 2103 18:44:37 -984.756637 0.010677 BFGS: 2104 18:44:38 -984.756634 0.020252 BFGS: 2105 18:44:39 -984.756663 0.006954 BFGS: 2106 18:44:43 -984.756671 0.005155 BFGS: 2107 18:44:45 -984.756634 0.020113 BFGS: 2108 18:44:47 -984.756675 0.004097 BFGS: 2109 18:44:48 -984.756677 0.003400 BFGS: 2110 18:44:49 -984.756635 0.020094 BFGS: 2111 18:44:50 -984.756677 0.017107 BFGS: 2112 18:44:51 -984.756536 0.019340 BFGS: 2113 18:44:52 -984.756637 0.010677 BFGS: 2114 18:44:52 -984.756634 0.020252 BFGS: 2115 18:44:53 -984.756663 0.006954 BFGS: 2116 18:44:55 -984.756671 0.005155 BFGS: 2117 18:44:58 -984.756634 0.020113 BFGS: 2118 18:45:00 -984.756675 0.004097 BFGS: 2119 18:45:01 -984.756677 0.003400 BFGS: 2120 18:45:02 -984.756635 0.020094 BFGS: 2121 18:45:03 -984.756677 0.017107 BFGS: 2122 18:45:04 -984.756536 0.019340 BFGS: 2123 18:45:04 -984.756637 0.010677 BFGS: 2124 18:45:05 -984.756634 0.020252 BFGS: 2125 18:45:06 -984.756663 0.006954 BFGS: 2126 18:45:07 -984.756671 0.005155 BFGS: 2127 18:45:08 -984.756634 0.020113 BFGS: 2128 18:45:08 -984.756675 0.004097 BFGS: 2129 18:45:09 -984.756677 0.003400 BFGS: 2130 18:45:11 -984.756635 0.020094 BFGS: 2131 18:45:12 -984.756677 0.017107 BFGS: 2132 18:45:14 -984.756536 0.019339 BFGS: 2133 18:45:15 -984.756637 0.010677 BFGS: 2134 18:45:15 -984.756634 0.020253 BFGS: 2135 18:45:16 -984.756663 0.006954 BFGS: 2136 18:45:16 -984.756671 0.005155 BFGS: 2137 18:45:17 -984.756634 0.020113 BFGS: 2138 18:45:17 -984.756675 0.004097 BFGS: 2139 18:45:18 -984.756677 0.003400 BFGS: 2140 18:45:18 -984.756635 0.020094 BFGS: 2141 18:45:18 -984.756677 0.017107 BFGS: 2142 18:45:19 -984.756536 0.019339 BFGS: 2143 18:45:19 -984.756637 0.010677 BFGS: 2144 18:45:20 -984.756634 0.020253 BFGS: 2145 18:45:21 -984.756663 0.006954 BFGS: 2146 18:45:23 -984.756671 0.005155 BFGS: 2147 18:45:25 -984.756634 0.020113 BFGS: 2148 18:45:26 -984.756675 0.004097 BFGS: 2149 18:45:27 -984.756677 0.003400 BFGS: 2150 18:45:28 -984.756635 0.020094 BFGS: 2151 18:45:28 -984.756677 0.017108 BFGS: 2152 18:45:29 -984.756536 0.019338 BFGS: 2153 18:45:29 -984.756637 0.010677 BFGS: 2154 18:45:30 -984.756634 0.020253 BFGS: 2155 18:45:32 -984.756663 0.006954 BFGS: 2156 18:45:32 -984.756671 0.005155 BFGS: 2157 18:45:33 -984.756634 0.020113 BFGS: 2158 18:45:34 -984.756675 0.004097 BFGS: 2159 18:45:34 -984.756677 0.003400 BFGS: 2160 18:45:37 -984.756635 0.020094 BFGS: 2161 18:45:39 -984.756677 0.017108 BFGS: 2162 18:45:40 -984.756536 0.019338 BFGS: 2163 18:45:41 -984.756637 0.010677 BFGS: 2164 18:45:43 -984.756634 0.020253 BFGS: 2165 18:45:44 -984.756663 0.006954 BFGS: 2166 18:45:44 -984.756671 0.005155 BFGS: 2167 18:45:46 -984.756634 0.020113 BFGS: 2168 18:45:47 -984.756675 0.004097 BFGS: 2169 18:45:48 -984.756677 0.003400 BFGS: 2170 18:45:49 -984.756635 0.020094 BFGS: 2171 18:45:49 -984.756677 0.017108 BFGS: 2172 18:45:50 -984.756536 0.019337 BFGS: 2173 18:45:52 -984.756637 0.010677 BFGS: 2174 18:45:53 -984.756634 0.020253 BFGS: 2175 18:45:54 -984.756663 0.006954 BFGS: 2176 18:45:56 -984.756671 0.005155 BFGS: 2177 18:45:57 -984.756634 0.020113 BFGS: 2178 18:45:59 -984.756675 0.004097 BFGS: 2179 18:46:00 -984.756677 0.003400 BFGS: 2180 18:46:02 -984.756635 0.020094 BFGS: 2181 18:46:02 -984.756677 0.017108 BFGS: 2182 18:46:03 -984.756536 0.019337 BFGS: 2183 18:46:03 -984.756637 0.010677 BFGS: 2184 18:46:04 -984.756634 0.020253 BFGS: 2185 18:46:04 -984.756663 0.006954 BFGS: 2186 18:46:05 -984.756671 0.005155 BFGS: 2187 18:46:05 -984.756634 0.020113 BFGS: 2188 18:46:05 -984.756675 0.004097 BFGS: 2189 18:46:06 -984.756677 0.003400 BFGS: 2190 18:46:06 -984.756635 0.020094 BFGS: 2191 18:46:07 -984.756677 0.017108 BFGS: 2192 18:46:08 -984.756536 0.019336 BFGS: 2193 18:46:08 -984.756637 0.010677 BFGS: 2194 18:46:09 -984.756634 0.020253 BFGS: 2195 18:46:10 -984.756663 0.006954 BFGS: 2196 18:46:11 -984.756671 0.005155 BFGS: 2197 18:46:11 -984.756634 0.020113 BFGS: 2198 18:46:12 -984.756675 0.004097 BFGS: 2199 18:46:13 -984.756677 0.003400 BFGS: 2200 18:46:14 -984.756635 0.020094 BFGS: 2201 18:46:14 -984.756677 0.017108 BFGS: 2202 18:46:15 -984.756536 0.019336 BFGS: 2203 18:46:16 -984.756637 0.010677 BFGS: 2204 18:46:17 -984.756634 0.020253 BFGS: 2205 18:46:17 -984.756663 0.006954 BFGS: 2206 18:46:18 -984.756671 0.005155 BFGS: 2207 18:46:18 -984.756634 0.020113 BFGS: 2208 18:46:19 -984.756675 0.004097 BFGS: 2209 18:46:20 -984.756677 0.003400 BFGS: 2210 18:46:20 -984.756635 0.020094 BFGS: 2211 18:46:20 -984.756677 0.017108 BFGS: 2212 18:46:21 -984.756536 0.019335 BFGS: 2213 18:46:23 -984.756637 0.010677 BFGS: 2214 18:46:23 -984.756634 0.020253 BFGS: 2215 18:46:24 -984.756663 0.006954 BFGS: 2216 18:46:24 -984.756671 0.005155 BFGS: 2217 18:46:24 -984.756634 0.020113 BFGS: 2218 18:46:25 -984.756675 0.004097 BFGS: 2219 18:46:25 -984.756677 0.003400 BFGS: 2220 18:46:25 -984.756635 0.020094 BFGS: 2221 18:46:26 -984.756677 0.017108 BFGS: 2222 18:46:26 -984.756536 0.019335 BFGS: 2223 18:46:27 -984.756637 0.010677 BFGS: 2224 18:46:27 -984.756634 0.020253 BFGS: 2225 18:46:28 -984.756663 0.006954 BFGS: 2226 18:46:28 -984.756671 0.005154 BFGS: 2227 18:46:29 -984.756634 0.020113 BFGS: 2228 18:46:30 -984.756675 0.004097 BFGS: 2229 18:46:30 -984.756677 0.003400 BFGS: 2230 18:46:31 -984.756635 0.020094 BFGS: 2231 18:46:32 -984.756677 0.017108 BFGS: 2232 18:46:32 -984.756536 0.019335 BFGS: 2233 18:46:33 -984.756637 0.010677 BFGS: 2234 18:46:33 -984.756634 0.020253 BFGS: 2235 18:46:34 -984.756663 0.006954 BFGS: 2236 18:46:35 -984.756671 0.005154 BFGS: 2237 18:46:36 -984.756634 0.020114 BFGS: 2238 18:46:37 -984.756675 0.004097 BFGS: 2239 18:46:37 -984.756677 0.003400 BFGS: 2240 18:46:38 -984.756635 0.020094 BFGS: 2241 18:46:39 -984.756677 0.017108 BFGS: 2242 18:46:40 -984.756536 0.019334 BFGS: 2243 18:46:42 -984.756637 0.010677 BFGS: 2244 18:46:43 -984.756634 0.020254 BFGS: 2245 18:46:44 -984.756663 0.006954 BFGS: 2246 18:46:44 -984.756671 0.005154 BFGS: 2247 18:46:45 -984.756634 0.020114 BFGS: 2248 18:46:46 -984.756675 0.004097 BFGS: 2249 18:46:47 -984.756677 0.003400 BFGS: 2250 18:46:48 -984.756635 0.020094 BFGS: 2251 18:46:48 -984.756677 0.017108 BFGS: 2252 18:46:49 -984.756536 0.019334 BFGS: 2253 18:46:50 -984.756637 0.010677 BFGS: 2254 18:46:52 -984.756634 0.020254 BFGS: 2255 18:46:53 -984.756663 0.006954 BFGS: 2256 18:46:53 -984.756671 0.005154 BFGS: 2257 18:46:54 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0.020118 BFGS: 9728 20:05:31 -984.756675 0.004096 BFGS: 9729 20:05:32 -984.756677 0.003398 BFGS: 9730 20:05:32 -984.756635 0.020095 BFGS: 9731 20:05:33 -984.756677 0.017109 BFGS: 9732 20:05:33 -984.756537 0.019257 BFGS: 9733 20:05:34 -984.756637 0.010675 BFGS: 9734 20:05:34 -984.756634 0.020252 BFGS: 9735 20:05:35 -984.756663 0.006956 BFGS: 9736 20:05:35 -984.756671 0.005153 BFGS: 9737 20:05:36 -984.756634 0.020118 BFGS: 9738 20:05:36 -984.756675 0.004096 BFGS: 9739 20:05:37 -984.756677 0.003398 BFGS: 9740 20:05:38 -984.756635 0.020095 BFGS: 9741 20:05:38 -984.756677 0.017109 BFGS: 9742 20:05:39 -984.756537 0.019257 BFGS: 9743 20:05:39 -984.756637 0.010675 BFGS: 9744 20:05:40 -984.756634 0.020252 BFGS: 9745 20:05:40 -984.756663 0.006956 BFGS: 9746 20:05:41 -984.756671 0.005153 BFGS: 9747 20:05:41 -984.756634 0.020118 BFGS: 9748 20:05:42 -984.756675 0.004096 BFGS: 9749 20:05:42 -984.756677 0.003398 BFGS: 9750 20:05:43 -984.756635 0.020095 BFGS: 9751 20:05:44 -984.756677 0.017109 BFGS: 9752 20:05:44 -984.756537 0.019257 BFGS: 9753 20:05:45 -984.756637 0.010675 BFGS: 9754 20:05:46 -984.756634 0.020252 BFGS: 9755 20:05:47 -984.756663 0.006956 BFGS: 9756 20:05:47 -984.756671 0.005153 BFGS: 9757 20:05:48 -984.756634 0.020118 BFGS: 9758 20:05:48 -984.756675 0.004096 BFGS: 9759 20:05:49 -984.756677 0.003398 BFGS: 9760 20:05:49 -984.756635 0.020095 BFGS: 9761 20:05:50 -984.756677 0.017109 BFGS: 9762 20:05:51 -984.756537 0.019257 BFGS: 9763 20:05:51 -984.756637 0.010675 BFGS: 9764 20:05:52 -984.756634 0.020252 BFGS: 9765 20:05:52 -984.756663 0.006956 BFGS: 9766 20:05:52 -984.756671 0.005153 BFGS: 9767 20:05:53 -984.756634 0.020118 BFGS: 9768 20:05:53 -984.756675 0.004096 BFGS: 9769 20:05:54 -984.756677 0.003398 BFGS: 9770 20:05:54 -984.756635 0.020095 BFGS: 9771 20:05:55 -984.756677 0.017109 BFGS: 9772 20:05:56 -984.756537 0.019257 BFGS: 9773 20:05:56 -984.756637 0.010675 BFGS: 9774 20:05:56 -984.756634 0.020252 BFGS: 9775 20:05:57 -984.756663 0.006956 BFGS: 9776 20:05:59 -984.756671 0.005153 BFGS: 9777 20:06:00 -984.756634 0.020118 BFGS: 9778 20:06:01 -984.756675 0.004096 BFGS: 9779 20:06:02 -984.756677 0.003398 BFGS: 9780 20:06:03 -984.756635 0.020095 BFGS: 9781 20:06:03 -984.756677 0.017109 BFGS: 9782 20:06:04 -984.756537 0.019257 BFGS: 9783 20:06:04 -984.756637 0.010675 BFGS: 9784 20:06:05 -984.756634 0.020252 BFGS: 9785 20:06:06 -984.756663 0.006956 BFGS: 9786 20:06:07 -984.756671 0.005153 BFGS: 9787 20:06:07 -984.756634 0.020118 BFGS: 9788 20:06:08 -984.756675 0.004096 BFGS: 9789 20:06:08 -984.756677 0.003398 BFGS: 9790 20:06:09 -984.756635 0.020095 BFGS: 9791 20:06:09 -984.756677 0.017109 BFGS: 9792 20:06:10 -984.756537 0.019257 BFGS: 9793 20:06:10 -984.756637 0.010675 BFGS: 9794 20:06:11 -984.756634 0.020252 BFGS: 9795 20:06:11 -984.756663 0.006956 BFGS: 9796 20:06:12 -984.756671 0.005153 BFGS: 9797 20:06:12 -984.756634 0.020118 BFGS: 9798 20:06:13 -984.756675 0.004096 BFGS: 9799 20:06:13 -984.756677 0.003398 BFGS: 9800 20:06:14 -984.756635 0.020095 BFGS: 9801 20:06:15 -984.756677 0.017109 BFGS: 9802 20:06:15 -984.756537 0.019257 BFGS: 9803 20:06:15 -984.756637 0.010675 BFGS: 9804 20:06:16 -984.756634 0.020252 BFGS: 9805 20:06:16 -984.756663 0.006956 BFGS: 9806 20:06:17 -984.756671 0.005153 BFGS: 9807 20:06:17 -984.756634 0.020118 BFGS: 9808 20:06:18 -984.756675 0.004096 BFGS: 9809 20:06:18 -984.756677 0.003398 BFGS: 9810 20:06:19 -984.756635 0.020095 BFGS: 9811 20:06:19 -984.756677 0.017109 BFGS: 9812 20:06:20 -984.756537 0.019257 BFGS: 9813 20:06:20 -984.756637 0.010675 BFGS: 9814 20:06:21 -984.756634 0.020252 BFGS: 9815 20:06:21 -984.756663 0.006956 BFGS: 9816 20:06:22 -984.756671 0.005153 BFGS: 9817 20:06:22 -984.756634 0.020118 BFGS: 9818 20:06:23 -984.756675 0.004096 BFGS: 9819 20:06:23 -984.756677 0.003398 BFGS: 9820 20:06:23 -984.756635 0.020095 BFGS: 9821 20:06:24 -984.756677 0.017109 BFGS: 9822 20:06:24 -984.756537 0.019256 BFGS: 9823 20:06:24 -984.756637 0.010675 BFGS: 9824 20:06:25 -984.756634 0.020252 BFGS: 9825 20:06:25 -984.756663 0.006956 BFGS: 9826 20:06:26 -984.756671 0.005153 BFGS: 9827 20:06:27 -984.756634 0.020118 BFGS: 9828 20:06:27 -984.756675 0.004096 BFGS: 9829 20:06:28 -984.756677 0.003398 BFGS: 9830 20:06:28 -984.756635 0.020095 BFGS: 9831 20:06:28 -984.756677 0.017109 BFGS: 9832 20:06:29 -984.756537 0.019256 BFGS: 9833 20:06:29 -984.756637 0.010675 BFGS: 9834 20:06:30 -984.756634 0.020252 BFGS: 9835 20:06:30 -984.756663 0.006956 BFGS: 9836 20:06:32 -984.756671 0.005153 BFGS: 9837 20:06:32 -984.756634 0.020118 BFGS: 9838 20:06:33 -984.756675 0.004096 BFGS: 9839 20:06:33 -984.756677 0.003398 BFGS: 9840 20:06:34 -984.756635 0.020095 BFGS: 9841 20:06:34 -984.756677 0.017109 BFGS: 9842 20:06:35 -984.756537 0.019256 BFGS: 9843 20:06:35 -984.756637 0.010675 BFGS: 9844 20:06:35 -984.756634 0.020252 BFGS: 9845 20:06:36 -984.756663 0.006956 BFGS: 9846 20:06:37 -984.756671 0.005153 BFGS: 9847 20:06:37 -984.756634 0.020118 BFGS: 9848 20:06:37 -984.756675 0.004096 BFGS: 9849 20:06:38 -984.756677 0.003398 BFGS: 9850 20:06:38 -984.756635 0.020095 BFGS: 9851 20:06:39 -984.756677 0.017109 BFGS: 9852 20:06:39 -984.756536 0.019256 BFGS: 9853 20:06:40 -984.756637 0.010675 BFGS: 9854 20:06:40 -984.756634 0.020252 BFGS: 9855 20:06:41 -984.756663 0.006956 BFGS: 9856 20:06:41 -984.756671 0.005153 BFGS: 9857 20:06:42 -984.756634 0.020118 BFGS: 9858 20:06:42 -984.756675 0.004096 BFGS: 9859 20:06:43 -984.756677 0.003398 BFGS: 9860 20:06:44 -984.756635 0.020095 BFGS: 9861 20:06:44 -984.756677 0.017109 BFGS: 9862 20:06:45 -984.756536 0.019256 BFGS: 9863 20:06:45 -984.756637 0.010675 BFGS: 9864 20:06:46 -984.756634 0.020252 BFGS: 9865 20:06:47 -984.756663 0.006956 BFGS: 9866 20:06:48 -984.756671 0.005153 BFGS: 9867 20:06:48 -984.756634 0.020118 BFGS: 9868 20:06:49 -984.756675 0.004096 BFGS: 9869 20:06:49 -984.756677 0.003398 BFGS: 9870 20:06:50 -984.756635 0.020095 BFGS: 9871 20:06:50 -984.756677 0.017109 BFGS: 9872 20:06:51 -984.756536 0.019256 BFGS: 9873 20:06:51 -984.756637 0.010675 BFGS: 9874 20:06:52 -984.756634 0.020252 BFGS: 9875 20:06:52 -984.756663 0.006956 BFGS: 9876 20:06:52 -984.756671 0.005153 BFGS: 9877 20:06:52 -984.756634 0.020118 BFGS: 9878 20:06:53 -984.756675 0.004096 BFGS: 9879 20:06:53 -984.756677 0.003398 BFGS: 9880 20:06:54 -984.756635 0.020095 BFGS: 9881 20:06:54 -984.756677 0.017109 BFGS: 9882 20:06:55 -984.756536 0.019256 BFGS: 9883 20:06:55 -984.756637 0.010675 BFGS: 9884 20:06:56 -984.756634 0.020252 BFGS: 9885 20:06:56 -984.756663 0.006956 BFGS: 9886 20:06:57 -984.756671 0.005153 BFGS: 9887 20:06:57 -984.756634 0.020118 BFGS: 9888 20:06:58 -984.756675 0.004096 BFGS: 9889 20:06:58 -984.756677 0.003398 BFGS: 9890 20:06:59 -984.756635 0.020095 BFGS: 9891 20:06:59 -984.756677 0.017109 BFGS: 9892 20:06:59 -984.756536 0.019256 BFGS: 9893 20:07:00 -984.756637 0.010675 BFGS: 9894 20:07:00 -984.756634 0.020252 BFGS: 9895 20:07:01 -984.756663 0.006956 BFGS: 9896 20:07:01 -984.756671 0.005153 BFGS: 9897 20:07:02 -984.756634 0.020118 BFGS: 9898 20:07:02 -984.756675 0.004096 BFGS: 9899 20:07:02 -984.756677 0.003398 BFGS: 9900 20:07:02 -984.756635 0.020095 BFGS: 9901 20:07:03 -984.756677 0.017109 BFGS: 9902 20:07:03 -984.756536 0.019256 BFGS: 9903 20:07:03 -984.756637 0.010675 BFGS: 9904 20:07:04 -984.756634 0.020252 BFGS: 9905 20:07:04 -984.756663 0.006956 BFGS: 9906 20:07:05 -984.756671 0.005153 BFGS: 9907 20:07:05 -984.756634 0.020118 BFGS: 9908 20:07:05 -984.756675 0.004096 BFGS: 9909 20:07:06 -984.756677 0.003398 BFGS: 9910 20:07:06 -984.756635 0.020095 BFGS: 9911 20:07:07 -984.756677 0.017109 BFGS: 9912 20:07:07 -984.756536 0.019256 BFGS: 9913 20:07:08 -984.756637 0.010675 BFGS: 9914 20:07:08 -984.756634 0.020252 BFGS: 9915 20:07:09 -984.756663 0.006956 BFGS: 9916 20:07:09 -984.756671 0.005153 BFGS: 9917 20:07:10 -984.756634 0.020118 BFGS: 9918 20:07:10 -984.756675 0.004096 BFGS: 9919 20:07:11 -984.756677 0.003398 BFGS: 9920 20:07:11 -984.756635 0.020095 BFGS: 9921 20:07:12 -984.756677 0.017109 BFGS: 9922 20:07:12 -984.756536 0.019256 BFGS: 9923 20:07:13 -984.756637 0.010675 BFGS: 9924 20:07:13 -984.756634 0.020252 BFGS: 9925 20:07:14 -984.756663 0.006956 BFGS: 9926 20:07:14 -984.756671 0.005153 BFGS: 9927 20:07:15 -984.756634 0.020118 BFGS: 9928 20:07:15 -984.756675 0.004096 BFGS: 9929 20:07:16 -984.756677 0.003398 BFGS: 9930 20:07:16 -984.756635 0.020095 BFGS: 9931 20:07:17 -984.756677 0.017109 BFGS: 9932 20:07:17 -984.756536 0.019256 BFGS: 9933 20:07:18 -984.756637 0.010675 BFGS: 9934 20:07:18 -984.756634 0.020252 BFGS: 9935 20:07:19 -984.756663 0.006956 BFGS: 9936 20:07:19 -984.756671 0.005153 BFGS: 9937 20:07:20 -984.756634 0.020118 BFGS: 9938 20:07:20 -984.756675 0.004096 BFGS: 9939 20:07:21 -984.756677 0.003398 BFGS: 9940 20:07:21 -984.756635 0.020095 BFGS: 9941 20:07:21 -984.756677 0.017109 BFGS: 9942 20:07:22 -984.756536 0.019256 BFGS: 9943 20:07:23 -984.756637 0.010675 BFGS: 9944 20:07:23 -984.756634 0.020252 BFGS: 9945 20:07:23 -984.756663 0.006956 BFGS: 9946 20:07:24 -984.756671 0.005153 BFGS: 9947 20:07:24 -984.756634 0.020118 BFGS: 9948 20:07:25 -984.756675 0.004096 BFGS: 9949 20:07:25 -984.756677 0.003398 BFGS: 9950 20:07:26 -984.756635 0.020095 BFGS: 9951 20:07:26 -984.756677 0.017109 BFGS: 9952 20:07:27 -984.756536 0.019256 BFGS: 9953 20:07:27 -984.756637 0.010675 BFGS: 9954 20:07:27 -984.756634 0.020252 BFGS: 9955 20:07:28 -984.756663 0.006956 BFGS: 9956 20:07:28 -984.756671 0.005153 BFGS: 9957 20:07:29 -984.756634 0.020118 BFGS: 9958 20:07:29 -984.756675 0.004096 BFGS: 9959 20:07:30 -984.756677 0.003398 BFGS: 9960 20:07:30 -984.756635 0.020095 BFGS: 9961 20:07:31 -984.756677 0.017109 BFGS: 9962 20:07:31 -984.756536 0.019256 BFGS: 9963 20:07:31 -984.756637 0.010675 BFGS: 9964 20:07:32 -984.756634 0.020252 BFGS: 9965 20:07:32 -984.756663 0.006956 BFGS: 9966 20:07:33 -984.756671 0.005153 BFGS: 9967 20:07:33 -984.756634 0.020118 BFGS: 9968 20:07:34 -984.756675 0.004096 BFGS: 9969 20:07:34 -984.756677 0.003398 BFGS: 9970 20:07:35 -984.756635 0.020095 BFGS: 9971 20:07:35 -984.756677 0.017109 BFGS: 9972 20:07:35 -984.756536 0.019256 BFGS: 9973 20:07:36 -984.756637 0.010675 BFGS: 9974 20:07:36 -984.756634 0.020252 BFGS: 9975 20:07:36 -984.756663 0.006956 BFGS: 9976 20:07:37 -984.756671 0.005153 BFGS: 9977 20:07:38 -984.756634 0.020118 BFGS: 9978 20:07:38 -984.756675 0.004096 BFGS: 9979 20:07:38 -984.756677 0.003398 BFGS: 9980 20:07:39 -984.756635 0.020095 BFGS: 9981 20:07:39 -984.756677 0.017109 BFGS: 9982 20:07:40 -984.756536 0.019256 BFGS: 9983 20:07:41 -984.756637 0.010675 BFGS: 9984 20:07:42 -984.756634 0.020252 BFGS: 9985 20:07:43 -984.756663 0.006956 BFGS: 9986 20:07:43 -984.756671 0.005153 BFGS: 9987 20:07:44 -984.756634 0.020118 BFGS: 9988 20:07:44 -984.756675 0.004096 BFGS: 9989 20:07:45 -984.756677 0.003398 BFGS: 9990 20:07:45 -984.756635 0.020095 BFGS: 9991 20:07:46 -984.756677 0.017109 BFGS: 9992 20:07:46 -984.756536 0.019256 BFGS: 9993 20:07:47 -984.756637 0.010675 BFGS: 9994 20:07:47 -984.756634 0.020252 BFGS: 9995 20:07:47 -984.756663 0.006956 BFGS: 9996 20:07:48 -984.756671 0.005153 BFGS: 9997 20:07:48 -984.756634 0.020118 BFGS: 9998 20:07:49 -984.756675 0.004096 BFGS: 9999 20:07:49 -984.756677 0.003398 BFGS: 10000 20:07:50 -984.756635 0.020095 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.022434543399936672 eV/Angstrom Maximum stress component: 0.0003671495700852989 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[9.02600399e-34 5.91354322e-01 9.06587440e-02] [1.14025340e-33 4.08645678e-01 9.06587440e-02] [0.00000000e+00 5.91354322e-01 9.09341256e-01] [0.00000000e+00 4.08645678e-01 9.09341256e-01] [5.00000000e-01 9.13543225e-02 5.90658744e-01] [5.00000000e-01 9.08645678e-01 5.90658744e-01] [5.00000000e-01 9.13543225e-02 4.09341256e-01] [5.00000000e-01 9.08645678e-01 4.09341256e-01] [7.53633066e-01 9.20965732e-01 1.94349764e-16] [2.46366934e-01 7.90342680e-02 1.94349764e-16] [2.46366934e-01 9.20965732e-01 1.94349764e-16] [7.53633066e-01 7.90342680e-02 1.94349764e-16] [2.53633066e-01 4.20965732e-01 5.00000000e-01] [7.46366934e-01 5.79034268e-01 5.00000000e-01] [7.46366934e-01 4.20965732e-01 5.00000000e-01] [2.53633066e-01 5.79034268e-01 5.00000000e-01] [9.41216102e-01 0.00000000e+00 4.09329857e-01] [5.87838985e-02 0.00000000e+00 4.09329857e-01] [5.87838985e-02 0.00000000e+00 5.90670143e-01] [9.41216102e-01 0.00000000e+00 5.90670143e-01] [4.41216102e-01 5.00000000e-01 9.09329857e-01] [5.58783898e-01 5.00000000e-01 9.09329857e-01] [5.58783898e-01 5.00000000e-01 9.06701433e-02] [4.41216102e-01 5.00000000e-01 9.06701433e-02] [3.15458714e-01 4.19900644e-01 7.53756030e-01] [6.84541286e-01 5.80099356e-01 7.53756030e-01] [6.84541286e-01 4.19900644e-01 2.46243970e-01] [3.15458714e-01 5.80099356e-01 2.46243970e-01] [8.15458714e-01 9.19900644e-01 2.53756030e-01] [1.84541286e-01 8.00993560e-02 2.53756030e-01] [1.84541286e-01 9.19900644e-01 7.46243970e-01] [8.15458714e-01 8.00993560e-02 7.46243970e-01] [6.84541286e-01 5.80099356e-01 2.46243970e-01] [3.15458714e-01 4.19900644e-01 2.46243970e-01] [3.15458714e-01 5.80099356e-01 7.53756030e-01] [6.84541286e-01 4.19900644e-01 7.53756030e-01] [1.84541286e-01 8.00993560e-02 7.46243970e-01] [8.15458714e-01 9.19900644e-01 7.46243970e-01] [8.15458714e-01 8.00993560e-02 2.53756030e-01] [1.84541286e-01 9.19900644e-01 2.53756030e-01] [3.96052052e-01 3.73104893e-01 8.35077342e-01] [6.03947948e-01 6.26895107e-01 8.35077342e-01] [6.03947948e-01 3.73104893e-01 1.64922658e-01] [3.96052052e-01 6.26895107e-01 1.64922658e-01] [8.96052052e-01 8.73104893e-01 3.35077342e-01] [1.03947948e-01 1.26895107e-01 3.35077342e-01] [1.03947948e-01 8.73104893e-01 6.64922658e-01] [8.96052052e-01 1.26895107e-01 6.64922658e-01] [6.03947948e-01 6.26895107e-01 1.64922658e-01] [3.96052052e-01 3.73104893e-01 1.64922658e-01] [3.96052052e-01 6.26895107e-01 8.35077342e-01] [6.03947948e-01 3.73104893e-01 8.35077342e-01] [1.03947948e-01 1.26895107e-01 6.64922658e-01] [8.96052052e-01 8.73104893e-01 6.64922658e-01] [8.96052052e-01 1.26895107e-01 3.35077342e-01] [1.03947948e-01 8.73104893e-01 3.35077342e-01] [2.85935553e-01 3.41411318e-01 6.26025587e-01] [7.14064447e-01 6.58588682e-01 6.26025587e-01] [7.14064447e-01 3.41411318e-01 3.73974413e-01] [2.85935553e-01 6.58588682e-01 3.73974413e-01] [7.85935553e-01 8.41411318e-01 1.26025587e-01] [2.14064447e-01 1.58588682e-01 1.26025587e-01] [2.14064447e-01 8.41411318e-01 8.73974413e-01] [7.85935553e-01 1.58588682e-01 8.73974413e-01] [7.14064447e-01 6.58588682e-01 3.73974413e-01] [2.85935553e-01 3.41411318e-01 3.73974413e-01] [2.85935553e-01 6.58588682e-01 6.26025587e-01] [7.14064447e-01 3.41411318e-01 6.26025587e-01] [2.14064447e-01 1.58588682e-01 8.73974413e-01] [7.85935553e-01 8.41411318e-01 8.73974413e-01] [7.85935553e-01 1.58588682e-01 1.26025587e-01] [2.14064447e-01 8.41411318e-01 1.26025587e-01] [4.48143801e-01 2.49293865e-01 7.84906565e-01] [5.51856199e-01 7.50706135e-01 7.84906565e-01] [5.51856199e-01 2.49293865e-01 2.15093435e-01] [4.48143801e-01 7.50706135e-01 2.15093435e-01] [9.48143801e-01 7.49293865e-01 2.84906565e-01] [5.18561987e-02 2.50706135e-01 2.84906565e-01] [5.18561987e-02 7.49293865e-01 7.15093435e-01] [9.48143801e-01 2.50706135e-01 7.15093435e-01] [5.51856199e-01 7.50706135e-01 2.15093435e-01] [4.48143801e-01 2.49293865e-01 2.15093435e-01] [4.48143801e-01 7.50706135e-01 7.84906565e-01] [5.51856199e-01 2.49293865e-01 7.84906565e-01] [5.18561987e-02 2.50706135e-01 7.15093435e-01] [9.48143801e-01 7.49293865e-01 7.15093435e-01] [9.48143801e-01 2.50706135e-01 2.84906565e-01] [5.18561987e-02 7.49293865e-01 2.84906565e-01] [3.38968469e-01 2.13688544e-01 5.79021416e-01] [6.61031531e-01 7.86311456e-01 5.79021416e-01] [6.61031531e-01 2.13688544e-01 4.20978584e-01] [3.38968469e-01 7.86311456e-01 4.20978584e-01] [8.38968469e-01 7.13688544e-01 7.90214158e-02] [1.61031531e-01 2.86311456e-01 7.90214158e-02] [1.61031531e-01 7.13688544e-01 9.20978584e-01] [8.38968469e-01 2.86311456e-01 9.20978584e-01] [6.61031531e-01 7.86311456e-01 4.20978584e-01] [3.38968469e-01 2.13688544e-01 4.20978584e-01] [3.38968469e-01 7.86311456e-01 5.79021416e-01] [6.61031531e-01 2.13688544e-01 5.79021416e-01] [1.61031531e-01 2.86311456e-01 9.20978584e-01] [8.38968469e-01 7.13688544e-01 9.20978584e-01] [8.38968469e-01 2.86311456e-01 7.90214158e-02] [1.61031531e-01 7.13688544e-01 7.90214158e-02] [4.18538782e-01 1.66350118e-01 6.60603419e-01] [5.81461218e-01 8.33649882e-01 6.60603419e-01] [5.81461218e-01 1.66350118e-01 3.39396581e-01] [4.18538782e-01 8.33649882e-01 3.39396581e-01] [9.18538782e-01 6.66350118e-01 1.60603419e-01] [8.14612183e-02 3.33649882e-01 1.60603419e-01] [8.14612183e-02 6.66350118e-01 8.39396581e-01] [9.18538782e-01 3.33649882e-01 8.39396581e-01] [5.81461218e-01 8.33649882e-01 3.39396581e-01] [4.18538782e-01 1.66350118e-01 3.39396581e-01] [4.18538782e-01 8.33649882e-01 6.60603419e-01] [5.81461218e-01 1.66350118e-01 6.60603419e-01] [8.14612183e-02 3.33649882e-01 8.39396581e-01] [9.18538782e-01 6.66350118e-01 8.39396581e-01] [9.18538782e-01 3.33649882e-01 1.60603419e-01] [8.14612183e-02 6.66350118e-01 1.60603419e-01]] cellpar = Cell([[14.219337434119392, 0.0, 0.0], [0.0, 9.168011782764713, 6.05146251860097e-34], [0.0, 2.2648807509270805e-31, 9.288475693691423]]) forces = [[ 0.00000000e+00 -6.47329852e-06 -7.40544309e-06] [ 0.00000000e+00 6.47329852e-06 -7.40544309e-06] [ 0.00000000e+00 -6.47329852e-06 7.40544309e-06] [ 0.00000000e+00 6.47329852e-06 7.40544309e-06] [ 0.00000000e+00 -6.47329852e-06 -7.40544309e-06] [ 0.00000000e+00 6.47329852e-06 -7.40544309e-06] [ 0.00000000e+00 -6.47329852e-06 7.40544309e-06] [ 0.00000000e+00 6.47329852e-06 7.40544309e-06] [-8.80967624e-07 1.40633503e-06 9.28269283e-41] [ 8.80967624e-07 -1.40633503e-06 -9.28269283e-41] [ 8.80967624e-07 1.40633503e-06 9.28269283e-41] [-8.80967624e-07 -1.40633503e-06 -9.28269283e-41] [-8.80967624e-07 1.40633503e-06 9.28269283e-41] [ 8.80967624e-07 -1.40633503e-06 -9.28269283e-41] [ 8.80967624e-07 1.40633503e-06 9.28269283e-41] [-8.80967624e-07 -1.40633503e-06 -9.28269283e-41] [-2.24345434e-02 1.70893775e-34 7.00850440e-03] [ 2.24345434e-02 1.70893775e-34 7.00850440e-03] [ 2.24345434e-02 -1.70893775e-34 -7.00850440e-03] [-2.24345434e-02 -1.70893775e-34 -7.00850440e-03] [-2.24345434e-02 1.70893775e-34 7.00850440e-03] [ 2.24345434e-02 1.70893775e-34 7.00850440e-03] [ 2.24345434e-02 -1.70893775e-34 -7.00850440e-03] [-2.24345434e-02 -1.70893775e-34 -7.00850440e-03] [-4.60177864e-04 -2.34396047e-06 -2.94928168e-04] [ 4.60177864e-04 2.34396047e-06 -2.94928168e-04] [ 4.60177864e-04 -2.34396047e-06 2.94928168e-04] [-4.60177864e-04 2.34396047e-06 2.94928168e-04] [-4.60177864e-04 -2.34396047e-06 -2.94928168e-04] [ 4.60177864e-04 2.34396047e-06 -2.94928168e-04] [ 4.60177864e-04 -2.34396047e-06 2.94928168e-04] [-4.60177864e-04 2.34396047e-06 2.94928168e-04] [ 4.60177864e-04 2.34396047e-06 2.94928168e-04] [-4.60177864e-04 -2.34396047e-06 2.94928168e-04] [-4.60177864e-04 2.34396047e-06 -2.94928168e-04] [ 4.60177864e-04 -2.34396047e-06 -2.94928168e-04] [ 4.60177864e-04 2.34396047e-06 2.94928168e-04] [-4.60177864e-04 -2.34396047e-06 2.94928168e-04] [-4.60177864e-04 2.34396047e-06 -2.94928168e-04] [ 4.60177864e-04 -2.34396047e-06 -2.94928168e-04] [-1.16532429e-02 -6.61393484e-03 -3.49320766e-03] [ 1.16532429e-02 6.61393484e-03 -3.49320766e-03] [ 1.16532429e-02 -6.61393484e-03 3.49320766e-03] [-1.16532429e-02 6.61393484e-03 3.49320766e-03] [-1.16532429e-02 -6.61393484e-03 -3.49320766e-03] [ 1.16532429e-02 6.61393484e-03 -3.49320766e-03] [ 1.16532429e-02 -6.61393484e-03 3.49320766e-03] [-1.16532429e-02 6.61393484e-03 3.49320766e-03] [ 1.16532429e-02 6.61393484e-03 3.49320766e-03] [-1.16532429e-02 -6.61393484e-03 3.49320766e-03] [-1.16532429e-02 6.61393484e-03 -3.49320766e-03] [ 1.16532429e-02 -6.61393484e-03 -3.49320766e-03] [ 1.16532429e-02 6.61393484e-03 3.49320766e-03] [-1.16532429e-02 -6.61393484e-03 3.49320766e-03] [-1.16532429e-02 6.61393484e-03 -3.49320766e-03] [ 1.16532429e-02 -6.61393484e-03 -3.49320766e-03] [-2.34279085e-05 -1.47089632e-05 -3.91423377e-05] [ 2.34279085e-05 1.47089632e-05 -3.91423377e-05] [ 2.34279085e-05 -1.47089632e-05 3.91423377e-05] [-2.34279085e-05 1.47089632e-05 3.91423377e-05] [-2.34279085e-05 -1.47089632e-05 -3.91423377e-05] [ 2.34279085e-05 1.47089632e-05 -3.91423377e-05] [ 2.34279085e-05 -1.47089632e-05 3.91423377e-05] [-2.34279085e-05 1.47089632e-05 3.91423377e-05] [ 2.34279085e-05 1.47089632e-05 3.91423377e-05] [-2.34279085e-05 -1.47089632e-05 3.91423377e-05] [-2.34279085e-05 1.47089632e-05 -3.91423377e-05] [ 2.34279085e-05 -1.47089632e-05 -3.91423377e-05] [ 2.34279085e-05 1.47089632e-05 3.91423377e-05] [-2.34279085e-05 -1.47089632e-05 3.91423377e-05] [-2.34279085e-05 1.47089632e-05 -3.91423377e-05] [ 2.34279085e-05 -1.47089632e-05 -3.91423377e-05] [ 1.67528405e-04 -3.58358037e-04 -1.25944801e-04] [-1.67528405e-04 3.58358037e-04 -1.25944801e-04] [-1.67528405e-04 -3.58358037e-04 1.25944801e-04] [ 1.67528405e-04 3.58358037e-04 1.25944801e-04] [ 1.67528405e-04 -3.58358037e-04 -1.25944801e-04] [-1.67528405e-04 3.58358037e-04 -1.25944801e-04] [-1.67528405e-04 -3.58358037e-04 1.25944801e-04] [ 1.67528405e-04 3.58358037e-04 1.25944801e-04] [-1.67528405e-04 3.58358037e-04 1.25944801e-04] [ 1.67528405e-04 -3.58358037e-04 1.25944801e-04] [ 1.67528405e-04 3.58358037e-04 -1.25944801e-04] [-1.67528405e-04 -3.58358037e-04 -1.25944801e-04] [-1.67528405e-04 3.58358037e-04 1.25944801e-04] [ 1.67528405e-04 -3.58358037e-04 1.25944801e-04] [ 1.67528405e-04 3.58358037e-04 -1.25944801e-04] [-1.67528405e-04 -3.58358037e-04 -1.25944801e-04] [-4.67100987e-06 -9.28954954e-07 -2.83706814e-06] [ 4.67100987e-06 9.28954954e-07 -2.83706814e-06] [ 4.67100987e-06 -9.28954954e-07 2.83706814e-06] [-4.67100987e-06 9.28954954e-07 2.83706814e-06] [-4.67100987e-06 -9.28954954e-07 -2.83706814e-06] [ 4.67100987e-06 9.28954954e-07 -2.83706814e-06] [ 4.67100987e-06 -9.28954954e-07 2.83706814e-06] [-4.67100987e-06 9.28954954e-07 2.83706814e-06] [ 4.67100987e-06 9.28954954e-07 2.83706814e-06] [-4.67100987e-06 -9.28954954e-07 2.83706814e-06] [-4.67100987e-06 9.28954954e-07 -2.83706814e-06] [ 4.67100987e-06 -9.28954954e-07 -2.83706814e-06] [ 4.67100987e-06 9.28954954e-07 2.83706814e-06] [-4.67100987e-06 -9.28954954e-07 2.83706814e-06] [-4.67100987e-06 9.28954954e-07 -2.83706814e-06] [ 4.67100987e-06 -9.28954954e-07 -2.83706814e-06] [-1.47569479e-05 -3.19363864e-05 -3.31088130e-05] [ 1.47569479e-05 3.19363864e-05 -3.31088130e-05] [ 1.47569479e-05 -3.19363864e-05 3.31088130e-05] [-1.47569479e-05 3.19363864e-05 3.31088130e-05] [-1.47569479e-05 -3.19363864e-05 -3.31088130e-05] [ 1.47569479e-05 3.19363864e-05 -3.31088130e-05] [ 1.47569479e-05 -3.19363864e-05 3.31088130e-05] [-1.47569479e-05 3.19363864e-05 3.31088130e-05] [ 1.47569479e-05 3.19363864e-05 3.31088130e-05] [-1.47569479e-05 -3.19363864e-05 3.31088130e-05] [-1.47569479e-05 3.19363864e-05 -3.31088130e-05] [ 1.47569479e-05 -3.19363864e-05 -3.31088130e-05] [ 1.47569479e-05 3.19363864e-05 3.31088130e-05] [-1.47569479e-05 -3.19363864e-05 3.31088130e-05] [-1.47569479e-05 3.19363864e-05 -3.31088130e-05] [ 1.47569479e-05 -3.19363864e-05 -3.31088130e-05]] stress = [-3.67149570e-04 -1.14441234e-04 -4.77646212e-05 1.48219546e-31 0.00000000e+00 0.00000000e+00] energy per atom = -8.098069251135195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0