element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 18:18:03 511.672898 62.308757 BFGS: 1 18:18:06 498.300822 22.035389 BFGS: 2 18:18:11 486.604319 21.790665 BFGS: 3 18:18:15 477.661085 21.577736 BFGS: 4 18:18:19 470.097140 21.393240 BFGS: 5 18:18:23 463.255545 21.215116 BFGS: 6 18:18:28 456.642380 21.063757 BFGS: 7 18:18:32 449.057899 20.929672 BFGS: 8 18:18:36 436.731751 20.815981 BFGS: 9 18:18:40 426.054162 20.743076 BFGS: 10 18:18:44 409.608566 20.822884 BFGS: 11 18:18:48 403.199022 20.978811 BFGS: 12 18:18:52 398.628306 21.288332 BFGS: 13 18:18:56 394.483410 21.608053 BFGS: 14 18:19:00 390.408107 21.938073 BFGS: 15 18:19:04 386.356621 22.359207 BFGS: 16 18:19:08 382.262109 22.846737 BFGS: 17 18:19:12 378.077907 23.414218 BFGS: 18 18:19:15 373.850570 24.063597 BFGS: 19 18:19:19 369.541070 24.808134 BFGS: 20 18:19:24 365.101738 25.659666 BFGS: 21 18:19:27 360.487341 26.603792 BFGS: 22 18:19:31 355.683050 27.515206 BFGS: 23 18:19:35 350.793888 27.984015 BFGS: 24 18:19:39 346.199690 28.043417 BFGS: 25 18:19:44 341.908603 28.191275 BFGS: 26 18:19:47 337.463205 28.841408 BFGS: 27 18:19:51 332.823261 29.618796 BFGS: 28 18:19:54 327.968353 30.334145 BFGS: 29 18:19:58 322.960523 30.917977 BFGS: 30 18:20:02 317.869278 31.356180 BFGS: 31 18:20:05 312.806282 31.622025 BFGS: 32 18:20:09 307.834002 31.743885 BFGS: 33 18:20:13 303.007102 31.707499 BFGS: 34 18:20:17 298.326256 31.525394 BFGS: 35 18:20:21 293.777232 31.213464 BFGS: 36 18:20:24 289.323190 30.786552 BFGS: 37 18:20:28 284.903539 30.252649 BFGS: 38 18:20:32 280.441319 29.610253 BFGS: 39 18:20:35 275.947892 28.877134 BFGS: 40 18:20:39 271.454324 28.070727 BFGS: 41 18:20:43 267.017669 27.217524 BFGS: 42 18:20:46 262.837907 26.384752 BFGS: 43 18:20:49 258.972244 25.615579 BFGS: 44 18:20:53 255.392800 24.935869 BFGS: 45 18:20:57 252.034421 24.332872 BFGS: 46 18:21:01 248.879962 23.806147 BFGS: 47 18:21:04 245.897286 23.345723 BFGS: 48 18:21:08 243.061863 22.941729 BFGS: 49 18:21:12 240.354783 22.585331 BFGS: 50 18:21:15 237.761177 22.268948 BFGS: 51 18:21:19 235.269068 21.998706 BFGS: 52 18:21:23 232.868566 21.754516 BFGS: 53 18:21:26 230.905800 21.574008 BFGS: 54 18:21:29 228.663237 21.366416 BFGS: 55 18:21:33 226.489861 21.174343 BFGS: 56 18:21:37 224.380147 20.995937 BFGS: 57 18:21:40 222.329141 20.829582 BFGS: 58 18:21:43 220.332364 20.673867 BFGS: 59 18:21:46 218.385743 20.527570 BFGS: 60 18:21:50 216.485562 20.389629 BFGS: 61 18:21:53 214.628418 20.259124 BFGS: 62 18:21:56 212.811194 20.135256 BFGS: 63 18:22:00 211.031028 20.017331 BFGS: 64 18:22:03 209.285353 19.907182 BFGS: 65 18:22:07 207.571877 19.801023 BFGS: 66 18:22:10 205.887974 19.698318 BFGS: 67 18:22:13 204.231624 19.599397 BFGS: 68 18:22:16 202.600958 19.504012 BFGS: 69 18:22:20 200.994260 19.411891 BFGS: 70 18:22:23 199.409961 19.322779 BFGS: 71 18:22:27 197.846617 19.236443 BFGS: 72 18:22:30 196.302904 19.152675 BFGS: 73 18:22:33 194.778081 19.060122 BFGS: 74 18:22:36 193.276983 18.982508 BFGS: 75 18:22:39 191.791105 18.906791 BFGS: 76 18:22:43 190.319641 18.832852 BFGS: 77 18:22:46 188.861838 18.760583 BFGS: 78 18:22:50 187.416995 18.689885 BFGS: 79 18:22:54 185.984456 18.620670 BFGS: 80 18:22:57 184.563610 18.552854 BFGS: 81 18:23:01 183.153887 18.486363 BFGS: 82 18:23:04 181.754756 18.421125 BFGS: 83 18:23:07 180.365721 18.357077 BFGS: 84 18:23:11 178.986320 18.294161 BFGS: 85 18:23:14 177.616120 18.232320 BFGS: 86 18:23:17 176.254720 18.171503 BFGS: 87 18:23:20 174.901744 18.111664 BFGS: 88 18:23:23 173.556841 18.052759 BFGS: 89 18:23:26 172.219683 17.994745 BFGS: 90 18:23:29 170.890061 17.937698 BFGS: 91 18:23:32 169.567491 17.881361 BFGS: 92 18:23:36 168.251803 17.825810 BFGS: 93 18:23:39 166.942748 17.771011 BFGS: 94 18:23:42 165.640092 17.716935 BFGS: 95 18:23:45 164.343616 17.663555 BFGS: 96 18:23:48 163.053117 17.610843 BFGS: 97 18:23:51 161.768402 17.558776 BFGS: 98 18:23:54 160.489292 17.507329 BFGS: 99 18:23:57 159.215618 17.456481 BFGS: 100 18:24:00 157.947225 17.461503 BFGS: 101 18:24:03 156.683963 17.522748 BFGS: 102 18:24:06 155.425696 17.582268 BFGS: 103 18:24:09 154.173416 17.653924 BFGS: 104 18:24:12 152.927225 17.709565 BFGS: 105 18:24:15 151.685706 17.763513 BFGS: 106 18:24:18 150.448611 17.815935 BFGS: 107 18:24:21 149.215843 17.866872 BFGS: 108 18:24:23 147.987310 17.916365 BFGS: 109 18:24:27 146.762927 17.964450 BFGS: 110 18:24:29 145.542614 18.011166 BFGS: 111 18:24:32 144.326295 18.056547 BFGS: 112 18:24:35 143.113900 18.100628 BFGS: 113 18:24:37 141.905362 18.143444 BFGS: 114 18:24:40 140.700620 18.185025 BFGS: 115 18:24:43 139.499614 18.225404 BFGS: 116 18:24:46 138.304367 18.264217 BFGS: 117 18:24:49 137.107937 18.303115 BFGS: 118 18:24:52 135.914941 18.340667 BFGS: 119 18:24:55 134.725366 18.376933 BFGS: 120 18:24:58 133.539199 18.411966 BFGS: 121 18:25:01 132.356424 18.445819 BFGS: 122 18:25:04 131.177026 18.478536 BFGS: 123 18:25:06 130.000986 18.510163 BFGS: 124 18:25:09 128.828287 18.540740 BFGS: 125 18:25:11 127.658911 18.570305 BFGS: 126 18:25:14 126.492840 18.598894 BFGS: 127 18:25:17 125.330056 18.626540 BFGS: 128 18:25:19 124.170539 18.653275 BFGS: 129 18:25:22 123.014274 18.679130 BFGS: 130 18:25:25 121.861240 18.704133 BFGS: 131 18:25:28 120.711422 18.728312 BFGS: 132 18:25:31 119.564802 18.751694 BFGS: 133 18:25:34 118.421364 18.774306 BFGS: 134 18:25:37 117.281096 18.796175 BFGS: 135 18:25:40 116.143978 18.817335 BFGS: 136 18:25:43 115.010005 18.837864 BFGS: 137 18:25:46 113.879602 18.859347 BFGS: 138 18:25:49 112.752793 18.878094 BFGS: 139 18:25:51 111.629050 18.896204 BFGS: 140 18:25:54 110.508355 18.913694 BFGS: 141 18:25:57 109.390694 18.930580 BFGS: 142 18:26:00 108.276051 18.946878 BFGS: 143 18:26:04 107.164411 18.962604 BFGS: 144 18:26:06 106.055759 18.977772 BFGS: 145 18:26:09 104.950082 18.992397 BFGS: 146 18:26:12 103.847364 19.006494 BFGS: 147 18:26:15 102.747593 19.020076 BFGS: 148 18:26:18 101.650754 19.033157 BFGS: 149 18:26:20 100.556835 19.045750 BFGS: 150 18:26:23 99.465822 19.057868 BFGS: 151 18:26:25 98.377702 19.069523 BFGS: 152 18:26:28 97.292462 19.080728 BFGS: 153 18:26:30 96.210090 19.091495 BFGS: 154 18:26:33 95.130572 19.101835 BFGS: 155 18:26:36 94.053896 19.111759 BFGS: 156 18:26:38 92.980049 19.121280 BFGS: 157 18:26:40 91.909019 19.130408 BFGS: 158 18:26:44 90.840792 19.139153 BFGS: 159 18:26:47 89.775355 19.147527 BFGS: 160 18:26:49 88.712697 19.155538 BFGS: 161 18:26:52 87.652803 19.163197 BFGS: 162 18:26:55 86.595661 19.170515 BFGS: 163 18:26:57 85.541256 19.177499 BFGS: 164 18:27:00 84.489577 19.184160 BFGS: 165 18:27:03 83.440608 19.190507 BFGS: 166 18:27:06 82.394337 19.196547 BFGS: 167 18:27:08 81.350748 19.202291 BFGS: 168 18:27:11 80.309828 19.207746 BFGS: 169 18:27:14 79.271561 19.212921 BFGS: 170 18:27:16 78.235934 19.217823 BFGS: 171 18:27:19 77.202931 19.222461 BFGS: 172 18:27:22 76.172535 19.226842 BFGS: 173 18:27:25 75.144733 19.230973 BFGS: 174 18:27:27 74.119507 19.234862 BFGS: 175 18:27:30 73.096841 19.238515 BFGS: 176 18:27:32 72.076718 19.241940 BFGS: 177 18:27:35 71.059539 19.244772 BFGS: 178 18:27:37 70.041529 19.245169 BFGS: 179 18:27:40 69.026375 19.245620 BFGS: 180 18:27:43 68.014015 19.246105 BFGS: 181 18:27:45 67.004394 19.246607 BFGS: 182 18:27:47 65.997458 19.247109 BFGS: 183 18:27:50 64.993157 19.247599 BFGS: 184 18:27:52 63.991444 19.248064 BFGS: 185 18:27:55 62.992275 19.248493 BFGS: 186 18:27:57 61.995606 19.248877 BFGS: 187 18:28:00 61.001396 19.249209 BFGS: 188 18:28:02 60.009606 19.249481 BFGS: 189 18:28:05 59.031603 19.220473 BFGS: 190 18:28:08 58.044295 19.148836 BFGS: 191 18:28:11 57.065695 19.149626 BFGS: 192 18:28:13 56.089202 19.150297 BFGS: 193 18:28:16 55.114696 19.150844 BFGS: 194 18:28:18 54.142311 19.151264 BFGS: 195 18:28:21 53.171925 19.151551 BFGS: 196 18:28:24 52.203503 19.151700 BFGS: 197 18:28:26 51.237007 19.151707 BFGS: 198 18:28:29 50.272398 19.151565 BFGS: 199 18:28:31 49.309636 19.151269 BFGS: 200 18:28:33 48.348677 19.150811 BFGS: 201 18:28:35 47.389474 19.150182 BFGS: 202 18:28:38 46.431980 19.149374 BFGS: 203 18:28:40 45.476138 19.148376 BFGS: 204 18:28:43 44.521889 19.147174 BFGS: 205 18:28:45 43.569167 19.145753 BFGS: 206 18:28:48 42.617894 19.144095 BFGS: 207 18:28:50 41.667984 19.142181 BFGS: 208 18:28:52 40.719334 19.139985 BFGS: 209 18:28:54 39.771817 19.137483 BFGS: 210 18:28:57 38.825223 19.134659 BFGS: 211 18:29:00 37.878304 19.131287 BFGS: 212 18:29:03 36.929476 19.126853 BFGS: 213 18:29:05 35.983048 19.123052 BFGS: 214 18:29:07 35.029596 19.117416 BFGS: 215 18:29:09 34.066233 19.109447 BFGS: 216 18:29:12 33.089519 19.098543 BFGS: 217 18:29:14 32.095328 19.083966 BFGS: 218 18:29:16 31.078681 19.064796 BFGS: 219 18:29:18 30.033547 19.039887 BFGS: 220 18:29:21 28.952617 19.007789 BFGS: 221 18:29:23 27.827097 18.966683 BFGS: 222 18:29:25 26.645048 18.913897 BFGS: 223 18:29:28 25.398507 18.847801 BFGS: 224 18:29:30 24.075468 18.765199 BFGS: 225 18:29:33 22.671831 18.664670 BFGS: 226 18:29:35 21.200002 18.548745 BFGS: 227 18:29:37 19.701671 18.427947 BFGS: 228 18:29:40 18.236186 18.318268 BFGS: 229 18:29:42 16.822062 18.227265 BFGS: 230 18:29:45 15.462152 18.158806 BFGS: 231 18:29:47 14.145325 18.111856 BFGS: 232 18:29:50 12.856638 18.082407 BFGS: 233 18:29:52 11.584158 18.065870 BFGS: 234 18:29:54 10.320357 18.058296 BFGS: 235 18:29:56 9.060698 18.056661 BFGS: 236 18:29:58 7.802969 18.058769 BFGS: 237 18:30:01 6.546036 18.063068 BFGS: 238 18:30:03 5.289411 18.068485 BFGS: 239 18:30:05 4.032957 18.074303 BFGS: 240 18:30:07 2.776716 18.080069 BFGS: 241 18:30:09 1.520814 18.085530 BFGS: 242 18:30:12 0.265409 18.090584 BFGS: 243 18:30:14 -0.989342 18.095238 BFGS: 244 18:30:17 -2.243299 18.099587 BFGS: 245 18:30:19 -3.496347 18.103785 BFGS: 246 18:30:21 -4.748400 18.108025 BFGS: 247 18:30:24 -5.999405 18.112521 BFGS: 248 18:30:26 -7.249339 18.117488 BFGS: 249 18:30:29 -8.498206 18.123127 BFGS: 250 18:30:31 -9.746039 18.129599 BFGS: 251 18:30:33 -10.992895 18.137012 BFGS: 252 18:30:35 -12.238852 18.145389 BFGS: 253 18:30:37 -13.484003 18.154650 BFGS: 254 18:30:39 -14.727420 18.159490 BFGS: 255 18:30:42 -15.969914 18.168608 BFGS: 256 18:30:44 -17.212398 18.176786 BFGS: 257 18:30:47 -18.454581 18.183886 BFGS: 258 18:30:49 -19.970375 18.188766 BFGS: 259 18:30:51 -21.211085 18.190061 BFGS: 260 18:30:54 -22.451642 18.186366 BFGS: 261 18:30:56 -23.692036 18.175907 BFGS: 262 18:30:58 -24.932205 18.156748 BFGS: 263 18:31:00 -26.172036 18.126872 BFGS: 264 18:31:02 -27.411356 18.084295 BFGS: 265 18:31:04 -28.649941 18.027205 BFGS: 266 18:31:06 -29.887514 17.954108 BFGS: 267 18:31:09 -31.123761 17.863977 BFGS: 268 18:31:10 -32.358345 17.756367 BFGS: 269 18:31:12 -33.590927 17.631485 BFGS: 270 18:31:14 -34.821084 17.490202 BFGS: 271 18:31:16 -36.048741 17.333997 BFGS: 272 18:31:18 -37.273572 17.164841 BFGS: 273 18:31:20 -38.495424 16.985052 BFGS: 274 18:31:22 -39.714221 16.797128 BFGS: 275 18:31:24 -40.929963 16.603601 BFGS: 276 18:31:27 -42.142727 16.406906 BFGS: 277 18:31:29 -43.352657 16.209292 BFGS: 278 18:31:31 -44.559957 16.012760 BFGS: 279 18:31:33 -45.764882 15.819023 BFGS: 280 18:31:36 -46.967727 15.629471 BFGS: 281 18:31:38 -48.168826 15.445053 BFGS: 282 18:31:40 -49.368531 15.265430 BFGS: 283 18:31:42 -50.563162 15.062728 BFGS: 284 18:31:44 -51.762958 14.899929 BFGS: 285 18:31:46 -52.962349 14.745789 BFGS: 286 18:31:48 -54.161735 14.600330 BFGS: 287 18:31:50 -55.361509 14.463402 BFGS: 288 18:31:52 -56.562054 14.334705 BFGS: 289 18:31:55 -57.763740 14.213815 BFGS: 290 18:31:56 -58.966920 14.100215 BFGS: 291 18:31:58 -60.171926 13.993320 BFGS: 292 18:32:01 -61.379057 13.892506 BFGS: 293 18:32:03 -62.588564 13.797137 BFGS: 294 18:32:04 -63.800581 13.706582 BFGS: 295 18:32:06 -65.012122 13.619982 BFGS: 296 18:32:08 -66.223909 13.536782 BFGS: 297 18:32:10 -67.436624 13.456460 BFGS: 298 18:32:12 -68.650914 13.378540 BFGS: 299 18:32:14 -69.867396 13.302601 BFGS: 300 18:32:16 -71.086661 13.228280 BFGS: 301 18:32:18 -72.309279 13.155269 BFGS: 302 18:32:20 -73.535800 13.083319 BFGS: 303 18:32:22 -74.766766 13.012229 BFGS: 304 18:32:24 -76.002708 12.941843 BFGS: 305 18:32:26 -77.244151 12.872039 BFGS: 306 18:32:28 -78.491617 12.802725 BFGS: 307 18:32:30 -79.745629 12.733831 BFGS: 308 18:32:33 -81.006709 12.665300 BFGS: 309 18:32:34 -82.275382 12.597087 BFGS: 310 18:32:36 -83.552174 12.529157 BFGS: 311 18:32:38 -84.837614 12.461474 BFGS: 312 18:32:40 -86.132232 12.394010 BFGS: 313 18:32:42 -87.436561 12.326736 BFGS: 314 18:32:44 -88.751130 12.267036 BFGS: 315 18:32:46 -90.076470 12.308776 BFGS: 316 18:32:48 -91.413107 12.350597 BFGS: 317 18:32:50 -92.761408 12.389485 BFGS: 318 18:32:52 -94.120962 12.424161 BFGS: 319 18:32:54 -95.493089 12.458586 BFGS: 320 18:32:56 -96.878272 12.492583 BFGS: 321 18:32:58 -98.276981 12.525955 BFGS: 322 18:33:00 -99.689664 12.558485 BFGS: 323 18:33:02 -101.116743 12.589938 BFGS: 324 18:33:04 -102.558614 12.620054 BFGS: 325 18:33:06 -104.015636 12.648552 BFGS: 326 18:33:07 -105.488129 12.675125 BFGS: 327 18:33:10 -106.976366 12.699438 BFGS: 328 18:33:12 -108.480569 12.721133 BFGS: 329 18:33:14 -110.000896 12.739822 BFGS: 330 18:33:16 -111.537410 12.755095 BFGS: 331 18:33:17 -113.089511 12.766692 BFGS: 332 18:33:19 -114.657853 12.773942 BFGS: 333 18:33:21 -116.242282 12.776351 BFGS: 334 18:33:24 -117.842550 12.773401 BFGS: 335 18:33:26 -119.458303 12.764555 BFGS: 336 18:33:27 -121.089076 12.749259 BFGS: 337 18:33:29 -122.734289 12.726951 BFGS: 338 18:33:31 -124.393238 12.697072 BFGS: 339 18:33:33 -126.065098 12.659092 BFGS: 340 18:33:35 -127.748924 12.612603 BFGS: 341 18:33:36 -129.443677 12.557622 BFGS: 342 18:33:38 -131.148314 12.495687 BFGS: 343 18:33:39 -132.862098 12.433597 BFGS: 344 18:33:41 -134.585687 12.395799 BFGS: 345 18:33:43 -136.324689 12.464022 BFGS: 346 18:33:45 -138.101358 12.904329 BFGS: 347 18:33:47 -139.996057 14.621732 BFGS: 348 18:33:48 -142.351486 21.555866 BFGS: 349 18:33:50 -148.736681 72.170103 BFGS: 350 18:33:52 -152.609721 15.279141 BFGS: 351 18:33:53 -153.817508 15.208011 BFGS: 352 18:33:55 -155.355626 14.849033 BFGS: 353 18:33:57 -156.858264 14.148140 BFGS: 354 18:33:59 -158.392205 14.490753 BFGS: 355 18:34:00 -145.443356 20.836006 BFGS: 356 18:34:02 -157.648031 107.685958 BFGS: 357 18:34:04 -159.284378 14.771277 BFGS: 358 18:34:06 -159.941053 14.726709 BFGS: 359 18:34:07 -161.090945 14.666169 BFGS: 360 18:34:09 -162.255004 14.618382 BFGS: 361 18:34:11 -163.222559 14.519544 BFGS: 362 18:34:13 -164.418468 14.482735 BFGS: 363 18:34:15 -165.642656 14.442365 BFGS: 364 18:34:16 -166.839369 14.397588 BFGS: 365 18:34:18 -167.984022 14.349983 BFGS: 366 18:34:20 -169.082542 14.302173 BFGS: 367 18:34:22 -170.139763 14.258940 BFGS: 368 18:34:23 -171.160171 14.228986 BFGS: 369 18:34:25 -172.148682 14.228753 BFGS: 370 18:34:27 -173.111718 14.288422 BFGS: 371 18:34:30 -174.058760 14.456778 BFGS: 372 18:34:32 -175.024922 14.789266 BFGS: 373 18:34:34 -176.031500 15.225707 BFGS: 374 18:34:36 -177.072126 14.946623 BFGS: 375 18:34:37 -178.009434 12.266917 BFGS: 376 18:34:39 -178.698933 8.180732 BFGS: 377 18:34:41 -179.152588 8.085996 BFGS: 378 18:34:43 -179.512902 8.028235 BFGS: 379 18:34:45 -179.851903 7.979130 BFGS: 380 18:34:47 -180.189164 7.928102 BFGS: 381 18:34:48 -180.527817 7.870126 BFGS: 382 18:34:50 -180.865702 7.817166 BFGS: 383 18:34:52 -181.189704 7.735293 BFGS: 384 18:34:53 -181.481353 7.631770 BFGS: 385 18:34:55 -181.731488 7.533554 BFGS: 386 18:34:57 -181.941976 7.435670 BFGS: 387 18:34:59 -182.126589 7.352972 BFGS: 388 18:35:01 -182.164165 7.315046 BFGS: 389 18:35:03 -182.346337 7.243283 BFGS: 390 18:35:05 -182.553986 7.177997 BFGS: 391 18:35:07 -182.792884 7.109086 BFGS: 392 18:35:08 -183.062728 7.033871 BFGS: 393 18:35:10 -183.360643 6.953266 BFGS: 394 18:35:12 -183.683026 6.868835 BFGS: 395 18:35:14 -184.026336 6.781963 BFGS: 396 18:35:15 -184.387351 6.693696 BFGS: 397 18:35:17 -184.763223 6.604712 BFGS: 398 18:35:19 -185.151378 6.841044 BFGS: 399 18:35:21 -185.549444 7.143786 BFGS: 400 18:35:23 -185.955286 7.404007 BFGS: 401 18:35:25 -186.366923 7.623520 BFGS: 402 18:35:26 -186.782505 7.803978 BFGS: 403 18:35:28 -187.200292 7.946993 BFGS: 404 18:35:30 -187.618652 8.054218 BFGS: 405 18:35:32 -188.036076 8.127933 BFGS: 406 18:35:33 -188.451304 8.168660 BFGS: 407 18:35:35 -188.863285 8.178876 BFGS: 408 18:35:37 -189.271052 8.160484 BFGS: 409 18:35:39 -189.673704 8.115418 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BFGS: 710 18:43:09 -231.888621 4.910558 BFGS: 711 18:43:10 -232.038899 4.896861 BFGS: 712 18:43:11 -232.188822 4.881487 BFGS: 713 18:43:11 -232.338439 4.867473 BFGS: 714 18:43:12 -232.487795 4.855147 BFGS: 715 18:43:12 -232.636946 4.844873 BFGS: 716 18:43:13 -232.785961 4.837031 BFGS: 717 18:43:13 -232.934926 4.832001 BFGS: 718 18:43:14 -233.083944 4.830133 BFGS: 719 18:43:15 -233.233134 4.831717 BFGS: 720 18:43:15 -233.382633 4.836936 BFGS: 721 18:43:16 -233.532595 4.845834 BFGS: 722 18:43:16 -233.683185 4.858267 BFGS: 723 18:43:17 -233.834574 4.873887 BFGS: 724 18:43:17 -233.986935 4.892125 BFGS: 725 18:43:18 -234.140434 4.912209 BFGS: 726 18:43:19 -234.295220 4.933199 BFGS: 727 18:43:19 -234.451422 4.954040 BFGS: 728 18:43:20 -234.609136 4.973625 BFGS: 729 18:43:20 -234.768429 4.990863 BFGS: 730 18:43:21 -234.929329 5.004731 BFGS: 731 18:43:21 -235.091832 5.014322 BFGS: 732 18:43:22 -235.255903 5.019222 BFGS: 733 18:43:22 -235.421570 5.021125 BFGS: 734 18:43:23 -235.588688 5.018529 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BFGS: 760 18:43:38 -239.932940 3.202224 BFGS: 761 18:43:38 -240.082998 3.097781 BFGS: 762 18:43:39 -240.230943 2.992714 BFGS: 763 18:43:39 -240.376725 2.887142 BFGS: 764 18:43:40 -240.520298 2.781174 BFGS: 765 18:43:40 -240.661620 2.674913 BFGS: 766 18:43:41 -240.800651 2.568454 BFGS: 767 18:43:42 -240.937356 2.461884 BFGS: 768 18:43:42 -241.071701 2.355284 BFGS: 769 18:43:43 -241.203657 2.248731 BFGS: 770 18:43:43 -241.333196 2.142296 BFGS: 771 18:43:44 -241.460293 2.036043 BFGS: 772 18:43:44 -241.585064 1.928115 BFGS: 773 18:43:45 -241.706073 1.802691 BFGS: 774 18:43:45 -241.824855 1.700747 BFGS: 775 18:43:46 -241.941213 1.598716 BFGS: 776 18:43:46 -242.055136 1.497038 BFGS: 777 18:43:47 -242.166608 1.493581 BFGS: 778 18:43:47 -242.275613 1.539778 BFGS: 779 18:43:48 -242.382140 1.585288 BFGS: 780 18:43:49 -242.486179 1.630074 BFGS: 781 18:43:49 -242.587724 1.674100 BFGS: 782 18:43:50 -242.686771 1.717329 BFGS: 783 18:43:50 -242.783321 1.759720 BFGS: 784 18:43:51 -242.877377 1.801232 BFGS: 785 18:43:51 -242.968947 1.841820 BFGS: 786 18:43:52 -243.058042 1.881440 BFGS: 787 18:43:52 -243.144677 1.920042 BFGS: 788 18:43:53 -243.228872 1.957575 BFGS: 789 18:43:53 -243.310655 1.993984 BFGS: 790 18:43:54 -243.390054 2.029212 BFGS: 791 18:43:55 -243.467110 2.063198 BFGS: 792 18:43:55 -243.541865 2.095878 BFGS: 793 18:43:56 -243.614374 2.127188 BFGS: 794 18:43:56 -243.684698 2.157059 BFGS: 795 18:43:57 -243.752911 2.185425 BFGS: 796 18:43:57 -243.819095 2.212220 BFGS: 797 18:43:58 -243.883349 2.237383 BFGS: 798 18:43:58 -243.944981 2.306846 BFGS: 799 18:43:59 -244.005497 2.327645 BFGS: 800 18:43:59 -244.064037 2.352101 BFGS: 801 18:44:00 -244.120760 2.377531 BFGS: 802 18:44:00 -244.175780 2.402820 BFGS: 803 18:44:01 -244.229197 2.427655 BFGS: 804 18:44:01 -244.281108 2.452045 BFGS: 805 18:44:02 -244.331603 2.476149 BFGS: 806 18:44:02 -244.380771 2.500209 BFGS: 807 18:44:03 -244.428684 2.524539 BFGS: 808 18:44:03 -244.475401 2.549507 BFGS: 809 18:44:04 -244.520956 2.575539 BFGS: 810 18:44:04 -244.565355 2.603110 BFGS: 811 18:44:05 -244.608572 2.632730 BFGS: 812 18:44:05 -244.650541 2.664929 BFGS: 813 18:44:06 -244.691156 2.700231 BFGS: 814 18:44:06 -244.730270 2.739122 BFGS: 815 18:44:07 -244.767698 2.781997 BFGS: 816 18:44:08 -244.803226 2.829110 BFGS: 817 18:44:08 -244.836616 2.880512 BFGS: 818 18:44:09 -244.867632 2.936002 BFGS: 819 18:44:09 -244.896054 2.995083 BFGS: 820 18:44:10 -244.921701 3.056953 BFGS: 821 18:44:10 -244.944459 3.120538 BFGS: 822 18:44:11 -244.964296 3.184563 BFGS: 823 18:44:11 -244.981276 3.247652 BFGS: 824 18:44:12 -244.995563 3.308468 BFGS: 825 18:44:12 -245.007409 3.365835 BFGS: 826 18:44:13 -245.017140 3.418848 BFGS: 827 18:44:13 -245.025123 3.466948 BFGS: 828 18:44:13 -245.031726 3.509939 BFGS: 829 18:44:14 -245.037280 3.547969 BFGS: 830 18:44:14 -245.042058 3.581475 BFGS: 831 18:44:15 -245.046258 3.611109 BFGS: 832 18:44:15 -245.050016 3.637679 BFGS: 833 18:44:16 -245.053417 3.662083 BFGS: 834 18:44:16 -245.056518 3.685253 BFGS: 835 18:44:17 -245.059370 3.708102 BFGS: 836 18:44:17 -245.062059 3.731497 BFGS: 837 18:44:18 -245.064793 3.756263 BFGS: 838 18:44:18 -245.068071 3.783240 BFGS: 839 18:44:19 -245.073054 3.813286 BFGS: 840 18:44:19 -245.082229 3.847095 BFGS: 841 18:44:19 -245.098944 3.877879 BFGS: 842 18:44:20 -245.115148 3.878864 BFGS: 843 18:44:20 -245.129438 3.852944 BFGS: 844 18:44:21 -245.142368 3.820187 BFGS: 845 18:44:21 -245.155194 3.802571 BFGS: 846 18:44:22 -245.165424 3.801404 BFGS: 847 18:44:22 -245.172822 3.807277 BFGS: 848 18:44:23 -245.178388 3.815992 BFGS: 849 18:44:23 -245.182338 3.826172 BFGS: 850 18:44:24 -245.184704 3.837532 BFGS: 851 18:44:24 -245.185547 3.843550 BFGS: 852 18:44:24 -245.185959 3.849370 BFGS: 853 18:44:25 -245.186098 3.850898 BFGS: 854 18:44:25 -245.186175 3.852393 BFGS: 855 18:44:26 -245.186198 3.852015 BFGS: 856 18:44:26 -245.186292 3.850258 BFGS: 857 18:44:27 -245.186414 3.848433 BFGS: 858 18:44:27 -245.186818 3.843853 BFGS: 859 18:44:28 -245.187748 3.836451 BFGS: 860 18:44:28 -245.190252 3.822867 BFGS: 861 18:44:29 -245.194784 3.807950 BFGS: 862 18:44:29 -245.202449 3.792193 BFGS: 863 18:44:30 -245.214298 3.775675 BFGS: 864 18:44:30 -245.231314 3.758451 BFGS: 865 18:44:31 -245.254451 3.740564 BFGS: 866 18:44:31 -245.284646 3.722051 BFGS: 867 18:44:31 -245.322824 3.702915 BFGS: 868 18:44:32 -245.369910 3.683068 BFGS: 869 18:44:32 -245.426899 3.662171 BFGS: 870 18:44:33 -245.495084 3.639354 BFGS: 871 18:44:33 -245.576656 3.612705 BFGS: 872 18:44:34 -245.676148 3.578376 BFGS: 873 18:44:34 -245.804177 3.528590 BFGS: 874 18:44:34 -245.989636 3.444933 BFGS: 875 18:44:35 -246.184045 3.353231 BFGS: 876 18:44:35 -246.363503 3.276797 BFGS: 877 18:44:36 -246.521064 3.224765 BFGS: 878 18:44:36 -246.719118 3.152620 BFGS: 879 18:44:37 -246.853916 3.128332 BFGS: 880 18:44:37 -247.027133 3.082090 BFGS: 881 18:44:38 -247.185247 3.051185 BFGS: 882 18:44:38 -247.346169 3.022182 BFGS: 883 18:44:38 -247.506045 3.012374 BFGS: 884 18:44:39 -247.665848 3.004113 BFGS: 885 18:44:39 -247.825352 2.996903 BFGS: 886 18:44:40 -247.984602 2.990378 BFGS: 887 18:44:40 -248.143573 2.984436 BFGS: 888 18:44:41 -248.302255 2.978954 BFGS: 889 18:44:41 -248.460639 2.973834 BFGS: 890 18:44:42 -248.618717 2.968989 BFGS: 891 18:44:42 -248.776490 2.964346 BFGS: 892 18:44:43 -248.933959 2.959841 BFGS: 893 18:44:43 -249.091132 2.955422 BFGS: 894 18:44:43 -249.248018 2.951046 BFGS: 895 18:44:44 -249.404628 2.946678 BFGS: 896 18:44:44 -249.560974 2.942289 BFGS: 897 18:44:45 -249.717068 2.937858 BFGS: 898 18:44:45 -249.872920 2.933368 BFGS: 899 18:44:46 -250.028542 2.928805 BFGS: 900 18:44:46 -250.183944 2.924158 BFGS: 901 18:44:46 -250.339135 2.919420 BFGS: 902 18:44:47 -250.494122 2.914583 BFGS: 903 18:44:47 -250.648913 2.909643 BFGS: 904 18:44:48 -250.803515 2.904596 BFGS: 905 18:44:48 -250.957933 2.899439 BFGS: 906 18:44:49 -251.112172 2.894171 BFGS: 907 18:44:49 -251.266239 2.888791 BFGS: 908 18:44:50 -251.420137 2.883300 BFGS: 909 18:44:50 -251.573872 2.877698 BFGS: 910 18:44:51 -251.727447 2.871988 BFGS: 911 18:44:51 -251.880867 2.866172 BFGS: 912 18:44:52 -252.034137 2.860254 BFGS: 913 18:44:52 -252.187261 2.854238 BFGS: 914 18:44:53 -252.340244 2.848130 BFGS: 915 18:44:53 -252.493091 2.841935 BFGS: 916 18:44:54 -252.645807 2.835661 BFGS: 917 18:44:54 -252.798397 2.829314 BFGS: 918 18:44:55 -252.950867 2.822904 BFGS: 919 18:44:55 -253.103224 2.816438 BFGS: 920 18:44:56 -253.255472 2.809926 BFGS: 921 18:44:56 -253.407619 2.803377 BFGS: 922 18:44:57 -253.559671 2.820086 BFGS: 923 18:44:57 -253.711635 2.839730 BFGS: 924 18:44:58 -253.863518 2.859517 BFGS: 925 18:44:58 -254.015328 2.879448 BFGS: 926 18:44:59 -254.167073 2.899520 BFGS: 927 18:44:59 -254.318760 2.919731 BFGS: 928 18:45:00 -254.470397 2.940079 BFGS: 929 18:45:00 -254.621992 2.960563 BFGS: 930 18:45:01 -254.773554 2.981180 BFGS: 931 18:45:01 -254.925092 3.001929 BFGS: 932 18:45:02 -255.076612 3.022809 BFGS: 933 18:45:02 -255.228125 3.043821 BFGS: 934 18:45:03 -255.379639 3.064964 BFGS: 935 18:45:03 -255.531162 3.086240 BFGS: 936 18:45:04 -255.682703 3.107652 BFGS: 937 18:45:04 -255.834271 3.129204 BFGS: 938 18:45:05 -255.985873 3.150902 BFGS: 939 18:45:05 -256.137519 3.172752 BFGS: 940 18:45:06 -256.289216 3.194763 BFGS: 941 18:45:06 -256.440973 3.216947 BFGS: 942 18:45:07 -256.592797 3.239317 BFGS: 943 18:45:07 -256.744695 3.261891 BFGS: 944 18:45:08 -256.896674 3.284689 BFGS: 945 18:45:08 -257.048740 3.307737 BFGS: 946 18:45:09 -257.200898 3.331069 BFGS: 947 18:45:09 -257.353152 3.354725 BFGS: 948 18:45:10 -257.505504 3.378765 BFGS: 949 18:45:10 -257.657950 3.403276 BFGS: 950 18:45:11 -257.810479 3.428424 BFGS: 951 18:45:11 -257.962990 3.455391 BFGS: 952 18:45:12 -258.115545 3.483314 BFGS: 953 18:45:12 -258.268111 3.512384 BFGS: 954 18:45:13 -258.420700 3.542571 BFGS: 955 18:45:13 -258.573313 3.573906 BFGS: 956 18:45:14 -258.725954 3.606408 BFGS: 957 18:45:14 -258.878625 3.640101 BFGS: 958 18:45:15 -259.031329 3.675008 BFGS: 959 18:45:15 -259.184066 3.711154 BFGS: 960 18:45:16 -259.336838 3.748566 BFGS: 961 18:45:16 -259.489645 3.787270 BFGS: 962 18:45:17 -259.642488 3.827292 BFGS: 963 18:45:17 -259.795367 3.868661 BFGS: 964 18:45:17 -259.948281 3.911404 BFGS: 965 18:45:18 -260.101228 3.955548 BFGS: 966 18:45:18 -260.254206 4.001123 BFGS: 967 18:45:19 -260.407215 4.048156 BFGS: 968 18:45:19 -260.560251 4.096678 BFGS: 969 18:45:20 -260.713311 4.146715 BFGS: 970 18:45:20 -260.866392 4.198296 BFGS: 971 18:45:21 -261.019492 4.251450 BFGS: 972 18:45:21 -261.172605 4.306203 BFGS: 973 18:45:22 -261.325729 4.362583 BFGS: 974 18:45:22 -261.478859 4.420612 BFGS: 975 18:45:23 -261.631993 4.480316 BFGS: 976 18:45:23 -261.785128 4.541713 BFGS: 977 18:45:24 -261.938265 4.604835 BFGS: 978 18:45:24 -262.091454 4.669479 BFGS: 979 18:45:25 -262.244666 4.735774 BFGS: 980 18:45:25 -262.397900 4.803753 BFGS: 981 18:45:26 -262.551147 4.873461 BFGS: 982 18:45:26 -262.704397 4.944943 BFGS: 983 18:45:27 -262.857642 5.018244 BFGS: 984 18:45:27 -263.010869 5.093408 BFGS: 985 18:45:28 -263.164069 5.170483 BFGS: 986 18:45:28 -263.317228 5.249518 BFGS: 987 18:45:29 -263.470333 5.330562 BFGS: 988 18:45:29 -263.623370 5.413668 BFGS: 989 18:45:30 -263.776321 5.498892 BFGS: 990 18:45:30 -263.929169 5.586290 BFGS: 991 18:45:30 -264.081897 5.675922 BFGS: 992 18:45:31 -264.234484 5.767850 BFGS: 993 18:45:31 -264.386907 5.862139 BFGS: 994 18:45:32 -264.539145 5.958858 BFGS: 995 18:45:32 -264.691171 6.058076 BFGS: 996 18:45:33 -264.842960 6.159868 BFGS: 997 18:45:33 -264.994482 6.264311 BFGS: 998 18:45:33 -265.145708 6.371487 BFGS: 999 18:45:34 -265.296605 6.481478 BFGS: 1000 18:45:34 -265.447139 6.594373 BFGS: 1001 18:45:35 -265.597272 6.710265 BFGS: 1002 18:45:35 -265.746965 6.829248 BFGS: 1003 18:45:36 -265.896178 6.951423 BFGS: 1004 18:45:36 -266.044865 7.076895 BFGS: 1005 18:45:36 -266.192288 7.101083 BFGS: 1006 18:45:37 -266.345170 7.201935 BFGS: 1007 18:45:37 -266.495923 7.327853 BFGS: 1008 18:45:38 -266.646994 7.462141 BFGS: 1009 18:45:38 -266.795539 7.601601 BFGS: 1010 18:45:38 -266.942528 7.745420 BFGS: 1011 18:45:39 -267.088274 7.893476 BFGS: 1012 18:45:39 -267.232907 8.045731 BFGS: 1013 18:45:40 -267.376444 8.202243 BFGS: 1014 18:45:40 -267.518855 8.363098 BFGS: 1015 18:45:41 -267.660083 8.528402 BFGS: 1016 18:45:41 -267.800060 8.698265 BFGS: 1017 18:45:42 -267.937883 8.871742 BFGS: 1018 18:45:42 -268.073258 9.048542 BFGS: 1019 18:45:42 -268.206104 9.228617 BFGS: 1020 18:45:43 -268.336348 9.411909 BFGS: 1021 18:45:43 -268.463927 9.598354 BFGS: 1022 18:45:44 -268.588782 9.787873 BFGS: 1023 18:45:44 -268.710864 9.980371 BFGS: 1024 18:45:45 -268.830136 10.175744 BFGS: 1025 18:45:45 -268.946568 10.373869 BFGS: 1026 18:45:45 -269.060144 10.574607 BFGS: 1027 18:45:46 -269.170858 10.777807 BFGS: 1028 18:45:46 -269.278720 10.983299 BFGS: 1029 18:45:47 -269.383750 11.190898 BFGS: 1030 18:45:47 -269.485984 11.400409 BFGS: 1031 18:45:48 -269.585471 11.611619 BFGS: 1032 18:45:48 -269.682271 11.824310 BFGS: 1033 18:45:49 -269.776460 12.038250 BFGS: 1034 18:45:49 -269.868124 12.253208 BFGS: 1035 18:45:50 -269.957359 12.468945 BFGS: 1036 18:45:50 -270.044269 12.685226 BFGS: 1037 18:45:51 -270.128966 12.901820 BFGS: 1038 18:45:51 -270.211563 13.118502 BFGS: 1039 18:45:52 -270.292179 13.335058 BFGS: 1040 18:45:52 -270.370931 13.551286 BFGS: 1041 18:45:53 -270.447932 13.766997 BFGS: 1042 18:45:54 -270.523293 13.982017 BFGS: 1043 18:45:54 -270.597120 14.196186 BFGS: 1044 18:45:55 -270.669508 14.409357 BFGS: 1045 18:45:55 -270.740548 14.621395 BFGS: 1046 18:45:56 -270.810320 14.832176 BFGS: 1047 18:45:56 -270.878896 15.041581 BFGS: 1048 18:45:57 -270.946339 15.249501 BFGS: 1049 18:45:57 -271.012704 15.455827 BFGS: 1050 18:45:58 -271.078035 15.660452 BFGS: 1051 18:45:58 -271.142369 15.863267 BFGS: 1052 18:45:59 -271.205738 16.064162 BFGS: 1053 18:45:59 -271.268161 16.263021 BFGS: 1054 18:46:00 -271.329655 16.459725 BFGS: 1055 18:46:00 -271.390230 16.654149 BFGS: 1056 18:46:01 -271.449889 16.846160 BFGS: 1057 18:46:01 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2466 18:57:09 -312.789924 0.176552 BFGS: 2467 18:57:10 -312.791203 0.182981 BFGS: 2468 18:57:10 -312.792057 0.189252 BFGS: 2469 18:57:10 -312.792498 0.195206 BFGS: 2470 18:57:11 -312.792602 0.197474 BFGS: 2471 18:57:11 -312.792663 0.197816 BFGS: 2472 18:57:12 -312.792785 0.197095 BFGS: 2473 18:57:12 -312.792898 0.195072 BFGS: 2474 18:57:12 -312.793050 0.190714 BFGS: 2475 18:57:13 -312.793097 0.188439 BFGS: 2476 18:57:13 -312.793094 0.188417 BFGS: 2477 18:57:14 -312.793085 0.189278 BFGS: 2478 18:57:14 -312.793078 0.190933 BFGS: 2479 18:57:15 -312.793087 0.192683 BFGS: 2480 18:57:15 -312.793119 0.194360 BFGS: 2481 18:57:16 -312.793154 0.194772 BFGS: 2482 18:57:16 -312.793185 0.194511 BFGS: 2483 18:57:16 -312.793208 0.194065 BFGS: 2484 18:57:17 -312.793225 0.193648 BFGS: 2485 18:57:17 -312.793235 0.193347 BFGS: 2486 18:57:18 -312.793243 0.193127 BFGS: 2487 18:57:18 -312.793247 0.193016 BFGS: 2488 18:57:19 -312.793250 0.192924 BFGS: 2489 18:57:19 -312.793250 0.192913 BFGS: 2490 18:57:19 -312.793251 0.192886 BFGS: 2491 18:57:20 -312.793251 0.192873 BFGS: 2492 18:57:20 -312.793252 0.192848 BFGS: 2493 18:57:21 -312.793253 0.192816 BFGS: 2494 18:57:21 -312.793255 0.192763 BFGS: 2495 18:57:22 -312.793258 0.192681 BFGS: 2496 18:57:22 -312.793264 0.192548 BFGS: 2497 18:57:22 -312.793276 0.192331 BFGS: 2498 18:57:23 -312.793300 0.191978 BFGS: 2499 18:57:23 -312.793354 0.191395 BFGS: 2500 18:57:24 -312.793478 0.190426 BFGS: 2501 18:57:24 -312.793774 0.188788 BFGS: 2502 18:57:25 -312.794503 0.185958 BFGS: 2503 18:57:25 -312.795930 0.182195 BFGS: 2504 18:57:25 -312.797969 0.178443 BFGS: 2505 18:57:26 -312.800647 0.174713 BFGS: 2506 18:57:26 -312.803911 0.171024 BFGS: 2507 18:57:27 -312.807689 0.167382 BFGS: 2508 18:57:27 -312.811915 0.163791 BFGS: 2509 18:57:28 -312.816529 0.160248 BFGS: 2510 18:57:28 -312.821480 0.156751 BFGS: 2511 18:57:28 -312.826727 0.153298 BFGS: 2512 18:57:29 -312.832233 0.149885 BFGS: 2513 18:57:29 -312.837963 0.146509 BFGS: 2514 18:57:30 -312.843890 0.143919 BFGS: 2515 18:57:30 -312.849986 0.147155 BFGS: 2516 18:57:31 -312.856224 0.149669 BFGS: 2517 18:57:31 -312.862581 0.151518 BFGS: 2518 18:57:31 -312.869033 0.152750 BFGS: 2519 18:57:32 -312.875559 0.153414 BFGS: 2520 18:57:32 -312.882136 0.153550 BFGS: 2521 18:57:33 -312.888745 0.153200 BFGS: 2522 18:57:33 -312.895366 0.152399 BFGS: 2523 18:57:34 -312.901980 0.151184 BFGS: 2524 18:57:34 -312.908570 0.149586 BFGS: 2525 18:57:34 -312.915119 0.147635 BFGS: 2526 18:57:35 -312.921610 0.145361 BFGS: 2527 18:57:35 -312.928029 0.142790 BFGS: 2528 18:57:36 -312.934363 0.139947 BFGS: 2529 18:57:36 -312.940597 0.136856 BFGS: 2530 18:57:37 -312.946721 0.133536 BFGS: 2531 18:57:37 -312.952723 0.130010 BFGS: 2532 18:57:38 -312.958592 0.126294 BFGS: 2533 18:57:38 -312.964319 0.122407 BFGS: 2534 18:57:39 -312.969895 0.118364 BFGS: 2535 18:57:39 -312.975313 0.114181 BFGS: 2536 18:57:39 -312.980564 0.109869 BFGS: 2537 18:57:40 -312.985642 0.105444 BFGS: 2538 18:57:40 -312.990541 0.100915 BFGS: 2539 18:57:41 -312.995255 0.096294 BFGS: 2540 18:57:41 -312.999779 0.091590 BFGS: 2541 18:57:42 -313.004108 0.086815 BFGS: 2542 18:57:42 -313.008237 0.081975 BFGS: 2543 18:57:43 -313.012164 0.077080 BFGS: 2544 18:57:43 -313.015883 0.072138 BFGS: 2545 18:57:43 -313.019392 0.067155 BFGS: 2546 18:57:44 -313.022688 0.062139 BFGS: 2547 18:57:44 -313.025768 0.057098 BFGS: 2548 18:57:45 -313.028629 0.052038 BFGS: 2549 18:57:45 -313.031270 0.046965 BFGS: 2550 18:57:46 -313.033688 0.041887 BFGS: 2551 18:57:46 -313.035881 0.036810 BFGS: 2552 18:57:47 -313.037848 0.031737 BFGS: 2553 18:57:47 -313.039589 0.026664 BFGS: 2554 18:57:48 -313.042137 0.120366 BFGS: 2555 18:57:48 -313.044287 0.122156 BFGS: 2556 18:57:48 -313.046162 0.118253 BFGS: 2557 18:57:49 -313.047883 0.114111 BFGS: 2558 18:57:49 -313.049239 0.110392 BFGS: 2559 18:57:50 -313.050258 0.107353 BFGS: 2560 18:57:50 -313.051052 0.104814 BFGS: 2561 18:57:50 -313.051679 0.102687 BFGS: 2562 18:57:51 -313.052179 0.100922 BFGS: 2563 18:57:51 -313.052576 0.099523 BFGS: 2564 18:57:52 -313.052889 0.098542 BFGS: 2565 18:57:52 -313.053106 0.098173 BFGS: 2566 18:57:53 -313.053246 0.098277 BFGS: 2567 18:57:53 -313.053357 0.098375 BFGS: 2568 18:57:53 -313.053454 0.099921 BFGS: 2569 18:57:54 -313.053497 0.101440 BFGS: 2570 18:57:54 -313.053485 0.102072 BFGS: 2571 18:57:55 -313.053460 0.102146 BFGS: 2572 18:57:55 -313.053436 0.102064 BFGS: 2573 18:57:56 -313.053424 0.101983 BFGS: 2574 18:57:56 -313.053409 0.101879 BFGS: 2575 18:57:56 -313.053408 0.101868 BFGS: 2576 18:57:57 -313.053392 0.101703 BFGS: 2577 18:57:57 -313.053376 0.101516 BFGS: 2578 18:57:58 -313.053347 0.101127 BFGS: 2579 18:57:58 -313.053307 0.100479 BFGS: 2580 18:57:59 -313.053250 0.099249 BFGS: 2581 18:57:59 -313.053185 0.096892 BFGS: 2582 18:57:59 -313.053161 0.092562 BFGS: 2583 18:58:00 -313.053280 0.086003 BFGS: 2584 18:58:00 -313.053707 0.075680 BFGS: 2585 18:58:01 -313.054817 0.046175 BFGS: 2586 18:58:01 -313.055842 0.030270 BFGS: 2587 18:58:02 -313.056569 0.024033 BFGS: 2588 18:58:02 -313.057224 0.020934 BFGS: 2589 18:58:02 -313.057812 0.018438 BFGS: 2590 18:58:03 -313.058328 0.015867 BFGS: 2591 18:58:03 -313.058770 0.013261 BFGS: 2592 18:58:04 -313.059135 0.010641 BFGS: 2593 18:58:04 -313.059421 0.008017 BFGS: 2594 18:58:05 -313.059628 0.005395 BFGS: 2595 18:58:05 -313.059755 0.002784 BFGS: 2596 18:58:05 -313.059803 0.000200 BFGS: 2597 18:58:06 -313.059804 0.000010 BFGS: 2598 18:58:06 -313.059805 0.000004 BFGS: 2599 18:58:07 -313.059805 0.000002 BFGS: 2600 18:58:07 -313.059805 0.000000 BFGS: 2601 18:58:08 -313.059805 0.000000 Minimization converged after 2601 steps. Maximum force component: 9.571276450606213e-10 eV/Angstrom Maximum stress component: 1.922527337628128e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.125 0.125 0.125 ] [0.875 0.875 0.125 ] [0.875 0.125 0.875 ] [0.125 0.875 0.875 ] [0.375 0.375 0.125 ] [0.375 0.125 0.375 ] [0.125 0.375 0.375 ] [0.125 0.625 0.625 ] [0.875 0.375 0.625 ] [0.875 0.625 0.375 ] [0.375 0.875 0.625 ] [0.375 0.625 0.875 ] [0.625 0.125 0.625 ] [0.625 0.875 0.375 ] [0.625 0.375 0.875 ] [0.625 0.625 0.125 ] [0.30949323 0. 0. ] [0.69050677 0. 0. ] [0.94050677 0.25 0.25 ] [0.55949323 0.25 0.25 ] [0.30949323 0.5 0.5 ] [0.69050677 0.5 0.5 ] [0.94050677 0.75 0.75 ] [0.55949323 0.75 0.75 ] [0.80949323 0. 0.5 ] [0.19050677 0. 0.5 ] [0.44050677 0.25 0.75 ] [0.05949323 0.25 0.75 ] [0.80949323 0.5 0. ] [0.19050677 0.5 0. ] [0.44050677 0.75 0.25 ] [0.05949323 0.75 0.25 ] [0. 0.18560967 0. ] [0. 0.81439033 0. ] [0.25 0.06439033 0.25 ] [0.25 0.43560967 0.25 ] [0. 0.68560967 0.5 ] [0. 0.31439033 0.5 ] [0.25 0.56439033 0.75 ] [0.25 0.93560967 0.75 ] [0.5 0.18560967 0.5 ] [0.5 0.81439033 0.5 ] [0.75 0.06439033 0.75 ] [0.75 0.43560967 0.75 ] [0.5 0.68560967 0. ] [0.5 0.31439033 0. ] [0.75 0.56439033 0.25 ] [0.75 0.93560967 0.25 ]] cellpar = Cell([9.280626944778767, 14.974456413782375, 4.709337442996957]) forces = [[ 2.10848365e-27 2.26805054e-27 -6.89506264e-27] [-3.57270840e-27 -2.59880791e-27 -4.27969405e-27] [ 1.87420769e-27 7.56016847e-28 9.51043123e-28] [-7.02827882e-28 7.93817690e-27 5.82513913e-27] [ 2.81131153e-27 -3.02406739e-27 -1.90208625e-27] [ 1.87420769e-27 -7.56016847e-28 9.51043123e-28] [-1.87420769e-27 -3.02406739e-27 -5.70625874e-27] [-5.62262306e-27 -4.53610108e-27 9.51043123e-28] [ 9.37103843e-28 0.00000000e+00 -6.16692025e-28] [ 0.00000000e+00 -1.51203369e-27 9.51043123e-28] [-3.04558749e-27 -1.03007295e-26 3.09089015e-27] [ 1.87420769e-27 -1.51203369e-27 4.75521561e-28] [-3.74841537e-27 -9.07220217e-27 5.94401952e-27] [-3.74841537e-27 1.89004212e-27 1.90208625e-27] [-1.15673756e-27 -5.29211793e-27 2.85312937e-27] [-3.74841537e-27 0.00000000e+00 2.91256956e-27] [-9.57127645e-10 -2.36255265e-29 1.85750610e-30] [ 9.57127645e-10 4.72510530e-29 -1.85750610e-30] [ 9.57127645e-10 0.00000000e+00 7.43002440e-30] [-9.57127645e-10 0.00000000e+00 7.43002440e-30] [-9.57127645e-10 2.36255265e-29 -9.63581289e-30] [ 9.57127645e-10 4.13446713e-29 7.43002440e-30] [ 9.57127645e-10 -1.18127632e-29 9.28753050e-30] [-9.57127645e-10 3.54382897e-29 -1.85750610e-30] [-9.57127645e-10 -4.72510530e-29 1.85750610e-30] [ 9.57127645e-10 2.36255265e-29 -1.85750610e-30] [ 9.57127645e-10 -2.95319081e-30 2.22900732e-29] [-9.57127645e-10 -2.95319081e-30 -7.43002440e-30] [-9.57127645e-10 1.77191449e-29 7.43002440e-30] [ 9.57127645e-10 -2.36255265e-29 -5.22423590e-30] [ 9.57127645e-10 -3.54382897e-29 2.41475793e-29] [-9.57127645e-10 1.18127632e-29 -9.28753050e-31] [-1.17137980e-28 -5.04487096e-10 1.42656468e-27] [ 9.37103843e-28 5.04487096e-10 1.18880390e-28] [-2.81131153e-27 5.04487096e-10 0.00000000e+00] [ 2.81131153e-27 -5.04487096e-10 -1.90208625e-27] [-4.68551921e-28 -5.04487096e-10 0.00000000e+00] [-1.63993173e-27 5.04487096e-10 9.51043123e-28] [-2.34275961e-27 5.04487096e-10 3.80417249e-27] [ 9.37103843e-28 -5.04487096e-10 2.37760781e-27] [ 5.85689902e-28 -5.04487096e-10 0.00000000e+00] [-9.37103843e-28 5.04487096e-10 1.90208625e-27] [-1.40565576e-27 5.04487096e-10 4.75521561e-28] [ 9.37103843e-28 -5.04487096e-10 0.00000000e+00] [ 2.34275961e-27 -5.04487096e-10 -3.68529210e-27] [-9.37103843e-28 5.04487096e-10 -4.75521561e-28] [ 9.37103843e-28 5.04487096e-10 0.00000000e+00] [ 3.74841537e-27 -5.04487096e-10 -9.51043123e-28]] stress = [-1.53419580e-11 1.92252734e-10 1.53279644e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.426072644219418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0