element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 09:46:04 2601.825416 707.107495 BFGS: 1 09:46:04 1928.347519 467.541108 BFGS: 2 09:46:04 1839.587799 464.890909 BFGS: 3 09:46:04 1752.549568 462.770254 BFGS: 4 09:46:04 1665.466993 451.033194 BFGS: 5 09:46:04 1575.436795 411.692501 BFGS: 6 09:46:04 1531.844939 398.329779 BFGS: 7 09:46:05 1499.613224 388.188218 BFGS: 8 09:46:05 1467.469328 377.847105 BFGS: 9 09:46:05 1436.867640 367.452979 BFGS: 10 09:46:05 1411.583736 359.134934 BFGS: 11 09:46:05 1388.933994 351.899948 BFGS: 12 09:46:05 1366.348394 344.672930 BFGS: 13 09:46:05 1341.807282 336.410279 BFGS: 14 09:46:05 1316.046653 327.635303 BFGS: 15 09:46:05 1294.750664 320.814493 BFGS: 16 09:46:05 1276.193106 315.014660 BFGS: 17 09:46:05 1259.421719 309.873034 BFGS: 18 09:46:06 1243.928960 305.216498 BFGS: 19 09:46:06 1229.404398 300.934628 BFGS: 20 09:46:06 1215.643463 296.949540 BFGS: 21 09:46:06 1202.501621 293.203844 BFGS: 22 09:46:06 1189.874367 289.654536 BFGS: 23 09:46:06 1177.682626 286.268603 BFGS: 24 09:46:06 1165.866040 283.020712 BFGS: 25 09:46:06 1154.379125 279.892098 BFGS: 26 09:46:06 1143.184326 276.866894 BFGS: 27 09:46:06 1132.251557 273.932469 BFGS: 28 09:46:06 1121.556432 271.078656 BFGS: 29 09:46:06 1111.078816 268.297196 BFGS: 30 09:46:06 1100.802491 265.581606 BFGS: 31 09:46:06 1090.714479 262.926341 BFGS: 32 09:46:06 1080.808278 260.328637 BFGS: 33 09:46:07 1071.074658 257.785220 BFGS: 34 09:46:07 1061.506074 255.292690 BFGS: 35 09:46:07 1052.094237 252.847691 BFGS: 36 09:46:07 1042.832669 250.448087 BFGS: 37 09:46:07 1033.715276 248.092021 BFGS: 38 09:46:07 1024.736111 245.777196 BFGS: 39 09:46:07 1015.889320 243.501370 BFGS: 40 09:46:07 1007.170655 241.263130 BFGS: 41 09:46:07 998.577936 239.061714 BFGS: 42 09:46:07 990.109372 236.896473 BFGS: 43 09:46:07 981.761997 234.766339 BFGS: 44 09:46:07 973.531586 232.669623 BFGS: 45 09:46:07 965.414369 230.604866 BFGS: 46 09:46:07 957.407232 228.570946 BFGS: 47 09:46:08 949.508091 226.567097 BFGS: 48 09:46:08 941.715274 224.592295 BFGS: 49 09:46:08 934.027283 222.645974 BFGS: 50 09:46:08 926.442657 220.728291 BFGS: 51 09:46:08 918.962327 218.840026 BFGS: 52 09:46:08 911.584280 216.980528 BFGS: 53 09:46:08 904.306704 215.149721 BFGS: 54 09:46:08 897.126900 213.346667 BFGS: 55 09:46:08 890.042343 211.570244 BFGS: 56 09:46:08 883.050341 209.819449 BFGS: 57 09:46:08 876.148197 208.093540 BFGS: 58 09:46:08 869.334212 206.392104 BFGS: 59 09:46:09 862.608232 204.714955 BFGS: 60 09:46:09 855.967897 203.061229 BFGS: 61 09:46:09 849.411025 201.430440 BFGS: 62 09:46:09 842.936020 199.821906 BFGS: 63 09:46:09 836.541734 198.235285 BFGS: 64 09:46:09 830.226934 196.669942 BFGS: 65 09:46:09 823.990854 195.125900 BFGS: 66 09:46:09 817.831718 193.602660 BFGS: 67 09:46:09 811.767508 192.104502 BFGS: 68 09:46:09 805.814538 190.635365 BFGS: 69 09:46:09 799.971339 189.194812 BFGS: 70 09:46:09 794.235252 187.782149 BFGS: 71 09:46:10 788.604770 186.397030 BFGS: 72 09:46:10 783.078650 185.039321 BFGS: 73 09:46:10 777.654519 183.708273 BFGS: 74 09:46:10 772.331502 182.403734 BFGS: 75 09:46:11 767.107694 181.125107 BFGS: 76 09:46:11 761.980752 179.871224 BFGS: 77 09:46:11 756.949181 178.642040 BFGS: 78 09:46:11 752.010958 177.437068 BFGS: 79 09:46:11 747.163937 176.255649 BFGS: 80 09:46:11 742.406066 175.097150 BFGS: 81 09:46:11 737.735549 173.960950 BFGS: 82 09:46:11 733.150537 172.846520 BFGS: 83 09:46:11 728.649253 171.753438 BFGS: 84 09:46:11 724.231420 170.681783 BFGS: 85 09:46:11 719.895787 169.631333 BFGS: 86 09:46:11 715.640475 168.601365 BFGS: 87 09:46:12 711.463812 167.591746 BFGS: 88 09:46:12 707.364152 166.602036 BFGS: 89 09:46:12 703.340007 165.631806 BFGS: 90 09:46:12 699.389785 164.680504 BFGS: 91 09:46:12 695.511945 163.747613 BFGS: 92 09:46:12 691.705657 162.832965 BFGS: 93 09:46:12 687.970044 161.936624 BFGS: 94 09:46:13 684.304386 161.058415 BFGS: 95 09:46:13 680.707912 160.198088 BFGS: 96 09:46:13 677.180141 159.355507 BFGS: 97 09:46:13 673.720105 158.530337 BFGS: 98 09:46:13 670.326179 157.721958 BFGS: 99 09:46:13 666.996928 156.930030 BFGS: 100 09:46:13 663.731604 156.154633 BFGS: 101 09:46:13 660.528674 155.395255 BFGS: 102 09:46:13 657.386685 154.651488 BFGS: 103 09:46:13 654.305522 153.923344 BFGS: 104 09:46:14 651.283828 153.210268 BFGS: 105 09:46:14 648.320166 152.511704 BFGS: 106 09:46:14 645.413283 151.827146 BFGS: 107 09:46:14 642.561774 151.156222 BFGS: 108 09:46:14 639.764370 150.498492 BFGS: 109 09:46:14 637.019855 149.853510 BFGS: 110 09:46:14 634.327065 149.220838 BFGS: 111 09:46:14 631.684896 148.600012 BFGS: 112 09:46:14 629.092549 147.991031 BFGS: 113 09:46:14 626.549155 147.393665 BFGS: 114 09:46:14 624.053715 146.807565 BFGS: 115 09:46:14 621.605350 146.232459 BFGS: 116 09:46:15 619.203036 145.667975 BFGS: 117 09:46:15 616.845786 145.113694 BFGS: 118 09:46:15 614.532718 144.569373 BFGS: 119 09:46:15 612.263781 144.035586 BFGS: 120 09:46:15 610.038196 143.511975 BFGS: 121 09:46:15 607.855017 142.998170 BFGS: 122 09:46:15 605.713337 142.493922 BFGS: 123 09:46:15 603.612348 141.999292 BFGS: 124 09:46:15 601.551557 141.513860 BFGS: 125 09:46:15 599.530736 141.037804 BFGS: 126 09:46:15 597.550300 140.571658 BFGS: 127 09:46:15 595.610277 140.115639 BFGS: 128 09:46:15 593.709974 139.669479 BFGS: 129 09:46:15 591.848617 139.232824 BFGS: 130 09:46:15 590.025762 138.805533 BFGS: 131 09:46:15 588.241864 138.388194 BFGS: 132 09:46:15 586.496438 137.980620 BFGS: 133 09:46:15 584.789139 137.582705 BFGS: 134 09:46:16 583.119791 137.194428 BFGS: 135 09:46:16 581.488437 136.815874 BFGS: 136 09:46:16 579.895396 136.447249 BFGS: 137 09:46:16 578.341416 136.089084 BFGS: 138 09:46:16 576.829993 135.743472 BFGS: 139 09:46:16 575.367483 135.413533 BFGS: 140 09:46:16 573.964693 135.103884 BFGS: 141 09:46:16 572.672426 134.837931 BFGS: 142 09:46:16 567.658007 132.792697 BFGS: 143 09:46:16 564.749493 131.757897 BFGS: 144 09:46:17 562.266467 130.923794 BFGS: 145 09:46:17 559.934439 130.158158 BFGS: 146 09:46:17 557.615999 129.394425 BFGS: 147 09:46:17 555.172639 128.569856 BFGS: 148 09:46:17 552.181107 127.477953 BFGS: 149 09:46:17 547.088678 125.368671 BFGS: 150 09:46:17 542.141070 123.161769 BFGS: 151 09:46:17 537.400690 121.075038 BFGS: 152 09:46:17 532.843518 119.097070 BFGS: 153 09:46:17 528.454134 117.213825 BFGS: 154 09:46:17 524.218560 115.414740 BFGS: 155 09:46:17 520.123950 113.690313 BFGS: 156 09:46:17 516.159499 112.033133 BFGS: 157 09:46:17 512.315204 110.436544 BFGS: 158 09:46:17 508.582325 108.894885 BFGS: 159 09:46:17 504.953531 107.403419 BFGS: 160 09:46:17 501.421768 105.957825 BFGS: 161 09:46:17 497.980920 104.554362 BFGS: 162 09:46:17 494.625679 103.189829 BFGS: 163 09:46:18 491.351221 101.861328 BFGS: 164 09:46:18 488.153313 100.566441 BFGS: 165 09:46:18 485.028096 99.303349 BFGS: 166 09:46:18 481.972607 98.069967 BFGS: 167 09:46:18 478.983568 96.864492 BFGS: 168 09:46:18 476.058365 95.685445 BFGS: 169 09:46:18 473.194355 94.531389 BFGS: 170 09:46:18 470.389197 93.401035 BFGS: 171 09:46:18 467.640789 92.293232 BFGS: 172 09:46:18 464.947221 91.206944 BFGS: 173 09:46:18 462.306751 90.141236 BFGS: 174 09:46:18 459.717782 89.095263 BFGS: 175 09:46:19 457.178845 88.068257 BFGS: 176 09:46:19 454.688582 87.059521 BFGS: 177 09:46:19 452.245731 86.068419 BFGS: 178 09:46:19 449.849111 85.094370 BFGS: 179 09:46:19 447.497595 84.136652 BFGS: 180 09:46:19 445.191156 83.195495 BFGS: 181 09:46:19 442.929352 82.270814 BFGS: 182 09:46:19 440.710728 81.362042 BFGS: 183 09:46:19 438.534126 80.468699 BFGS: 184 09:46:19 436.398493 79.590353 BFGS: 185 09:46:19 434.302819 78.726607 BFGS: 186 09:46:19 432.246114 77.877091 BFGS: 187 09:46:20 430.227400 77.041459 BFGS: 188 09:46:20 428.245684 76.219634 BFGS: 189 09:46:20 426.300406 75.411249 BFGS: 190 09:46:20 424.390350 74.615883 BFGS: 191 09:46:20 422.514477 73.833261 BFGS: 192 09:46:20 420.671715 73.063106 BFGS: 193 09:46:21 418.860917 72.305135 BFGS: 194 09:46:21 417.080980 71.559086 BFGS: 195 09:46:21 415.330796 70.824712 BFGS: 196 09:46:21 413.609232 70.101775 BFGS: 197 09:46:21 411.915137 69.390040 BFGS: 198 09:46:21 410.247327 68.689509 BFGS: 199 09:46:21 408.604837 68.000213 BFGS: 200 09:46:21 406.986828 67.321651 BFGS: 201 09:46:22 405.391645 66.653490 BFGS: 202 09:46:22 403.817921 65.995687 BFGS: 203 09:46:22 402.264786 65.348102 BFGS: 204 09:46:22 400.731092 64.775624 BFGS: 205 09:46:22 399.215489 64.251402 BFGS: 206 09:46:22 397.716662 63.734486 BFGS: 207 09:46:22 396.233440 63.224570 BFGS: 208 09:46:22 394.764977 62.721459 BFGS: 209 09:46:22 393.309991 62.224780 BFGS: 210 09:46:22 391.867313 61.734195 BFGS: 211 09:46:22 390.435489 61.249357 BFGS: 212 09:46:22 389.013415 60.770113 BFGS: 213 09:46:22 387.600374 60.296105 BFGS: 214 09:46:23 386.195090 59.826971 BFGS: 215 09:46:23 384.796448 59.362398 BFGS: 216 09:46:23 383.403411 58.902097 BFGS: 217 09:46:23 382.015356 58.445954 BFGS: 218 09:46:23 380.631685 57.993872 BFGS: 219 09:46:23 379.251663 57.545652 BFGS: 220 09:46:23 377.874071 57.100947 BFGS: 221 09:46:23 376.497897 56.659471 BFGS: 222 09:46:23 375.122232 56.220963 BFGS: 223 09:46:23 373.746222 55.785181 BFGS: 224 09:46:23 372.369045 55.351891 BFGS: 225 09:46:23 370.989899 54.920849 BFGS: 226 09:46:23 369.608156 54.491866 BFGS: 227 09:46:23 368.223309 54.064824 BFGS: 228 09:46:23 366.834374 53.639443 BFGS: 229 09:46:24 365.440453 53.215465 BFGS: 230 09:46:24 364.040693 52.792646 BFGS: 231 09:46:24 362.634243 52.370610 BFGS: 232 09:46:24 361.220452 51.949189 BFGS: 233 09:46:24 359.798879 51.528515 BFGS: 234 09:46:24 358.368467 51.108258 BFGS: 235 09:46:24 356.928217 50.688132 BFGS: 236 09:46:24 355.477124 50.267857 BFGS: 237 09:46:24 354.014164 49.847150 BFGS: 238 09:46:24 352.538274 49.425726 BFGS: 239 09:46:24 351.048342 49.003293 BFGS: 240 09:46:24 349.543192 48.579551 BFGS: 241 09:46:24 348.021991 48.154291 BFGS: 242 09:46:24 346.483675 47.727271 BFGS: 243 09:46:24 344.926836 47.298201 BFGS: 244 09:46:24 343.349690 46.866657 BFGS: 245 09:46:24 341.750662 46.432297 BFGS: 246 09:46:24 340.128263 45.994850 BFGS: 247 09:46:24 338.480460 45.553877 BFGS: 248 09:46:24 336.805164 45.108948 BFGS: 249 09:46:24 335.100185 44.659639 BFGS: 250 09:46:24 333.363186 44.205519 BFGS: 251 09:46:25 331.591654 43.746293 BFGS: 252 09:46:25 329.783218 43.281492 BFGS: 253 09:46:25 327.934866 42.810620 BFGS: 254 09:46:25 326.043366 42.333198 BFGS: 255 09:46:25 324.105267 41.848783 BFGS: 256 09:46:25 322.117038 41.356986 BFGS: 257 09:46:25 320.074795 40.857394 BFGS: 258 09:46:26 317.974375 40.349627 BFGS: 259 09:46:26 315.811468 39.833434 BFGS: 260 09:46:26 313.581844 39.308535 BFGS: 261 09:46:26 311.281020 38.774756 BFGS: 262 09:46:26 308.904806 38.231858 BFGS: 263 09:46:26 306.449694 37.680112 BFGS: 264 09:46:27 303.912925 37.119988 BFGS: 265 09:46:27 301.292806 36.552075 BFGS: 266 09:46:27 298.589193 35.976927 BFGS: 267 09:46:27 295.803850 35.395127 BFGS: 268 09:46:27 293.150033 34.850235 BFGS: 269 09:46:27 290.620678 34.338602 BFGS: 270 09:46:27 288.203449 33.855764 BFGS: 271 09:46:27 285.886889 33.397552 BFGS: 272 09:46:27 283.660682 32.960368 BFGS: 273 09:46:27 281.514627 32.540993 BFGS: 274 09:46:27 279.439151 32.136329 BFGS: 275 09:46:27 277.426005 31.743049 BFGS: 276 09:46:27 275.468429 31.359133 BFGS: 277 09:46:27 273.559687 30.982655 BFGS: 278 09:46:27 271.694316 30.612667 BFGS: 279 09:46:27 269.867716 30.251244 BFGS: 280 09:46:28 268.075636 29.907780 BFGS: 281 09:46:28 266.314496 29.564130 BFGS: 282 09:46:28 264.581568 29.220206 BFGS: 283 09:46:28 262.874089 28.875890 BFGS: 284 09:46:28 261.189785 28.531448 BFGS: 285 09:46:28 259.527072 28.186809 BFGS: 286 09:46:28 257.884291 27.842000 BFGS: 287 09:46:28 256.260518 27.497268 BFGS: 288 09:46:28 254.654290 27.152692 BFGS: 289 09:46:28 253.064277 26.808364 BFGS: 290 09:46:28 251.489433 26.464330 BFGS: 291 09:46:28 249.928872 26.120852 BFGS: 292 09:46:28 248.382073 25.778205 BFGS: 293 09:46:28 246.848381 25.436568 BFGS: 294 09:46:28 245.327239 25.096128 BFGS: 295 09:46:28 243.818179 24.757075 BFGS: 296 09:46:28 242.320799 24.419657 BFGS: 297 09:46:29 240.834801 24.084053 BFGS: 298 09:46:29 239.359900 23.750419 BFGS: 299 09:46:29 237.896266 23.418827 BFGS: 300 09:46:29 236.443634 23.089407 BFGS: 301 09:46:29 235.001471 22.762691 BFGS: 302 09:46:29 233.569760 22.447220 BFGS: 303 09:46:29 232.148915 22.135559 BFGS: 304 09:46:29 230.738574 21.827319 BFGS: 305 09:46:29 229.338512 21.522685 BFGS: 306 09:46:29 227.948347 21.221539 BFGS: 307 09:46:29 226.567956 20.923928 BFGS: 308 09:46:29 225.197165 20.629899 BFGS: 309 09:46:29 223.835856 20.339496 BFGS: 310 09:46:29 222.484242 20.052703 BFGS: 311 09:46:29 221.142309 19.769686 BFGS: 312 09:46:30 219.809908 19.490508 BFGS: 313 09:46:30 218.486827 19.215145 BFGS: 314 09:46:30 217.172893 18.943576 BFGS: 315 09:46:30 215.867961 18.675780 BFGS: 316 09:46:30 214.571901 18.411738 BFGS: 317 09:46:30 213.284641 18.151449 BFGS: 318 09:46:30 212.006126 17.894906 BFGS: 319 09:46:30 210.736237 17.642079 BFGS: 320 09:46:30 209.474869 17.392934 BFGS: 321 09:46:30 208.221921 17.147438 BFGS: 322 09:46:30 206.977238 16.905550 BFGS: 323 09:46:30 205.740589 16.667319 BFGS: 324 09:46:30 204.511812 16.432602 BFGS: 325 09:46:30 203.290898 16.201364 BFGS: 326 09:46:31 202.078761 15.973798 BFGS: 327 09:46:31 200.875635 15.749932 BFGS: 328 09:46:31 199.681154 15.529755 BFGS: 329 09:46:31 198.495245 15.313249 BFGS: 330 09:46:31 197.317714 15.100199 BFGS: 331 09:46:31 196.148017 14.890463 BFGS: 332 09:46:31 194.985918 14.683999 BFGS: 333 09:46:31 193.831360 14.480754 BFGS: 334 09:46:31 192.684282 14.280680 BFGS: 335 09:46:31 191.544626 14.083723 BFGS: 336 09:46:31 190.412319 13.889833 BFGS: 337 09:46:31 189.287161 13.698928 BFGS: 338 09:46:31 188.169130 13.510964 BFGS: 339 09:46:31 187.058193 13.325895 BFGS: 340 09:46:31 185.954316 13.143676 BFGS: 341 09:46:32 184.857459 12.964258 BFGS: 342 09:46:32 183.767584 12.787595 BFGS: 343 09:46:32 182.684647 12.613640 BFGS: 344 09:46:32 181.608607 12.442345 BFGS: 345 09:46:32 180.539423 12.273664 BFGS: 346 09:46:32 179.477051 12.107551 BFGS: 347 09:46:32 178.421453 11.943960 BFGS: 348 09:46:32 177.372588 11.782847 BFGS: 349 09:46:32 176.330402 11.624034 BFGS: 350 09:46:32 175.294700 11.467435 BFGS: 351 09:46:32 174.265841 11.313292 BFGS: 352 09:46:32 173.243473 11.161511 BFGS: 353 09:46:32 172.227554 11.012048 BFGS: 354 09:46:32 171.218050 10.864860 BFGS: 355 09:46:32 170.214930 10.719905 BFGS: 356 09:46:32 169.218161 10.577142 BFGS: 357 09:46:32 168.227709 10.436531 BFGS: 358 09:46:32 167.243545 10.298032 BFGS: 359 09:46:33 166.265635 10.161605 BFGS: 360 09:46:33 165.293952 10.027212 BFGS: 361 09:46:33 164.328460 9.894816 BFGS: 362 09:46:33 163.369179 9.764403 BFGS: 363 09:46:33 162.416155 9.635966 BFGS: 364 09:46:33 161.469338 9.509463 BFGS: 365 09:46:33 160.528680 9.384855 BFGS: 366 09:46:33 159.594137 9.262104 BFGS: 367 09:46:33 158.665671 9.141172 BFGS: 368 09:46:33 157.743244 9.022024 BFGS: 369 09:46:33 156.826824 8.904625 BFGS: 370 09:46:33 155.918605 8.789321 BFGS: 371 09:46:33 155.018979 8.676204 BFGS: 372 09:46:34 154.127717 8.565049 BFGS: 373 09:46:34 153.244799 8.456126 BFGS: 374 09:46:34 152.369509 8.349042 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29.846171 1.249754 BFGS: 767 09:46:56 29.747895 1.249338 BFGS: 768 09:46:56 29.650096 1.248911 BFGS: 769 09:46:56 29.552773 1.248473 BFGS: 770 09:46:56 29.455922 1.248023 BFGS: 771 09:46:56 29.359541 1.247562 BFGS: 772 09:46:56 29.263625 1.247051 BFGS: 773 09:46:56 29.168134 1.246406 BFGS: 774 09:46:56 29.073026 1.245934 BFGS: 775 09:46:56 28.978307 1.245450 BFGS: 776 09:46:56 28.883974 1.244955 BFGS: 777 09:46:56 28.790026 1.244448 BFGS: 778 09:46:56 28.696460 1.243929 BFGS: 779 09:46:56 28.603274 1.243399 BFGS: 780 09:46:56 28.510467 1.242856 BFGS: 781 09:46:56 28.418038 1.242300 BFGS: 782 09:46:56 28.325983 1.241732 BFGS: 783 09:46:56 28.234303 1.241151 BFGS: 784 09:46:56 28.142995 1.240557 BFGS: 785 09:46:56 28.052056 1.239949 BFGS: 786 09:46:56 27.961470 1.239328 BFGS: 787 09:46:56 27.871228 1.238693 BFGS: 788 09:46:56 27.781329 1.238044 BFGS: 789 09:46:56 27.691773 1.237380 BFGS: 790 09:46:57 27.602558 1.236703 BFGS: 791 09:46:57 27.513683 1.236010 BFGS: 792 09:46:57 27.425136 1.235304 BFGS: 793 09:46:57 27.336900 1.234583 BFGS: 794 09:46:57 27.248975 1.233849 BFGS: 795 09:46:57 27.161360 1.233101 BFGS: 796 09:46:57 27.074056 1.232339 BFGS: 797 09:46:57 26.987061 1.231563 BFGS: 798 09:46:57 26.900377 1.230773 BFGS: 799 09:46:57 26.814003 1.229969 BFGS: 800 09:46:57 26.727939 1.229150 BFGS: 801 09:46:57 26.642185 1.228316 BFGS: 802 09:46:57 26.556741 1.227468 BFGS: 803 09:46:57 26.471609 1.226605 BFGS: 804 09:46:57 26.386786 1.225728 BFGS: 805 09:46:57 26.302275 1.224835 BFGS: 806 09:46:57 26.218075 1.223928 BFGS: 807 09:46:57 26.134186 1.223006 BFGS: 808 09:46:57 26.050610 1.222069 BFGS: 809 09:46:57 25.967346 1.221116 BFGS: 810 09:46:57 25.884394 1.220149 BFGS: 811 09:46:57 25.801756 1.219166 BFGS: 812 09:46:57 25.719431 1.218168 BFGS: 813 09:46:57 25.637420 1.217155 BFGS: 814 09:46:57 25.555724 1.216126 BFGS: 815 09:46:57 25.474343 1.215083 BFGS: 816 09:46:57 25.393278 1.214023 BFGS: 817 09:46:57 25.312529 1.212949 BFGS: 818 09:46:57 25.232097 1.211859 BFGS: 819 09:46:58 25.151983 1.210754 BFGS: 820 09:46:58 25.072186 1.209633 BFGS: 821 09:46:58 24.992708 1.208497 BFGS: 822 09:46:58 24.913550 1.207346 BFGS: 823 09:46:58 24.834700 1.205873 BFGS: 824 09:46:58 24.756165 1.204344 BFGS: 825 09:46:58 24.677948 1.202803 BFGS: 826 09:46:58 24.600046 1.201251 BFGS: 827 09:46:58 24.522462 1.199687 BFGS: 828 09:46:58 24.445192 1.198112 BFGS: 829 09:46:58 24.368239 1.196525 BFGS: 830 09:46:58 24.291601 1.194927 BFGS: 831 09:46:58 24.215278 1.193317 BFGS: 832 09:46:58 24.139269 1.191696 BFGS: 833 09:46:58 24.063575 1.190064 BFGS: 834 09:46:58 23.988194 1.188421 BFGS: 835 09:46:59 23.913128 1.186766 BFGS: 836 09:46:59 23.838375 1.185100 BFGS: 837 09:46:59 23.763936 1.183423 BFGS: 838 09:46:59 23.689809 1.181735 BFGS: 839 09:46:59 23.615996 1.180036 BFGS: 840 09:46:59 23.542495 1.178326 BFGS: 841 09:46:59 23.469307 1.176605 BFGS: 842 09:47:00 23.396429 1.174851 BFGS: 843 09:47:00 23.323851 1.173062 BFGS: 844 09:47:00 23.251571 1.171263 BFGS: 845 09:47:00 23.179589 1.169454 BFGS: 846 09:47:00 23.107906 1.167635 BFGS: 847 09:47:01 23.036521 1.165807 BFGS: 848 09:47:01 22.965435 1.163969 BFGS: 849 09:47:01 22.894648 1.162122 BFGS: 850 09:47:01 22.824159 1.160265 BFGS: 851 09:47:01 22.753968 1.158399 BFGS: 852 09:47:01 22.684066 1.156523 BFGS: 853 09:47:01 22.614457 1.154639 BFGS: 854 09:47:01 22.545132 1.152747 BFGS: 855 09:47:01 22.476083 1.150839 BFGS: 856 09:47:02 22.407293 1.148905 BFGS: 857 09:47:02 22.338744 1.147063 BFGS: 858 09:47:02 22.270436 1.145692 BFGS: 859 09:47:02 22.202370 1.144309 BFGS: 860 09:47:02 22.134546 1.142913 BFGS: 861 09:47:02 22.066963 1.141503 BFGS: 862 09:47:02 21.999623 1.140081 BFGS: 863 09:47:03 21.932526 1.138646 BFGS: 864 09:47:03 21.865671 1.137197 BFGS: 865 09:47:03 21.799059 1.135736 BFGS: 866 09:47:03 21.732690 1.134262 BFGS: 867 09:47:03 21.666563 1.132775 BFGS: 868 09:47:03 21.600680 1.131275 BFGS: 869 09:47:03 21.535040 1.129762 BFGS: 870 09:47:03 21.469643 1.128236 BFGS: 871 09:47:03 21.404490 1.126698 BFGS: 872 09:47:03 21.339580 1.125146 BFGS: 873 09:47:03 21.274914 1.123582 BFGS: 874 09:47:04 21.210491 1.122005 BFGS: 875 09:47:04 21.146311 1.120416 BFGS: 876 09:47:04 21.082371 1.118845 BFGS: 877 09:47:04 21.018654 1.117280 BFGS: 878 09:47:04 20.955160 1.115713 BFGS: 879 09:47:04 20.891889 1.114132 BFGS: 880 09:47:04 20.828841 1.112539 BFGS: 881 09:47:04 20.766016 1.110933 BFGS: 882 09:47:04 20.703415 1.109314 BFGS: 883 09:47:04 20.641038 1.107682 BFGS: 884 09:47:04 20.578884 1.106038 BFGS: 885 09:47:04 20.516955 1.104380 BFGS: 886 09:47:05 20.455249 1.102711 BFGS: 887 09:47:05 20.393767 1.101029 BFGS: 888 09:47:05 20.332510 1.099335 BFGS: 889 09:47:05 20.271479 1.097630 BFGS: 890 09:47:05 20.210672 1.095912 BFGS: 891 09:47:05 20.150090 1.094183 BFGS: 892 09:47:05 20.089732 1.092442 BFGS: 893 09:47:05 20.029599 1.090690 BFGS: 894 09:47:05 19.969689 1.088926 BFGS: 895 09:47:05 19.910004 1.087151 BFGS: 896 09:47:06 19.850542 1.085364 BFGS: 897 09:47:06 19.791301 1.083587 BFGS: 898 09:47:06 19.732276 1.081804 BFGS: 899 09:47:06 19.673466 1.080011 BFGS: 900 09:47:06 19.614872 1.078207 BFGS: 901 09:47:06 19.556493 1.076393 BFGS: 902 09:47:06 19.498328 1.074569 BFGS: 903 09:47:06 19.440364 1.072735 BFGS: 904 09:47:06 19.382592 1.070891 BFGS: 905 09:47:06 19.325012 1.069037 BFGS: 906 09:47:06 19.267625 1.067174 BFGS: 907 09:47:07 19.210429 1.065302 BFGS: 908 09:47:07 19.153427 1.063420 BFGS: 909 09:47:07 19.096618 1.061529 BFGS: 910 09:47:07 19.039996 1.059629 BFGS: 911 09:47:07 18.983541 1.057721 BFGS: 912 09:47:07 18.927253 1.055805 BFGS: 913 09:47:07 18.871133 1.053882 BFGS: 914 09:47:07 18.815181 1.051952 BFGS: 915 09:47:07 18.759396 1.050014 BFGS: 916 09:47:07 18.703780 1.048069 BFGS: 917 09:47:07 18.648331 1.046117 BFGS: 918 09:47:07 18.593050 1.044157 BFGS: 919 09:47:07 18.537938 1.042192 BFGS: 920 09:47:07 18.482994 1.040219 BFGS: 921 09:47:07 18.428218 1.038239 BFGS: 922 09:47:08 18.373610 1.036254 BFGS: 923 09:47:08 18.319162 1.034262 BFGS: 924 09:47:08 18.264869 1.032265 BFGS: 925 09:47:08 18.210732 1.030262 BFGS: 926 09:47:08 18.156751 1.028254 BFGS: 927 09:47:08 18.102926 1.026242 BFGS: 928 09:47:08 18.049257 1.024224 BFGS: 929 09:47:08 17.995744 1.022201 BFGS: 930 09:47:08 17.942388 1.020174 BFGS: 931 09:47:08 17.889187 1.018142 BFGS: 932 09:47:08 17.836143 1.016105 BFGS: 933 09:47:08 17.783255 1.014064 BFGS: 934 09:47:08 17.730524 1.012018 BFGS: 935 09:47:08 17.677948 1.009968 BFGS: 936 09:47:08 17.625530 1.007914 BFGS: 937 09:47:08 17.573267 1.005855 BFGS: 938 09:47:08 17.521161 1.003793 BFGS: 939 09:47:08 17.469211 1.001726 BFGS: 940 09:47:09 17.417412 0.999656 BFGS: 941 09:47:09 17.365756 0.997582 BFGS: 942 09:47:09 17.314245 0.995505 BFGS: 943 09:47:09 17.262878 0.993424 BFGS: 944 09:47:09 17.211654 0.991341 BFGS: 945 09:47:09 17.160574 0.989254 BFGS: 946 09:47:09 17.109639 0.987163 BFGS: 947 09:47:09 17.058847 0.985070 BFGS: 948 09:47:09 17.008199 0.982973 BFGS: 949 09:47:09 16.957695 0.980874 BFGS: 950 09:47:09 16.907336 0.978771 BFGS: 951 09:47:09 16.857120 0.976666 BFGS: 952 09:47:09 16.807049 0.974558 BFGS: 953 09:47:09 16.757118 0.972563 BFGS: 954 09:47:09 16.707312 0.970614 BFGS: 955 09:47:09 16.657628 0.968663 BFGS: 956 09:47:09 16.608067 0.966710 BFGS: 957 09:47:10 16.558629 0.964754 BFGS: 958 09:47:10 16.509313 0.962796 BFGS: 959 09:47:10 16.460120 0.960835 BFGS: 960 09:47:10 16.411051 0.958872 BFGS: 961 09:47:10 16.362104 0.956907 BFGS: 962 09:47:10 16.313282 0.954939 BFGS: 963 09:47:10 16.264582 0.952969 BFGS: 964 09:47:10 16.216007 0.950998 BFGS: 965 09:47:10 16.167556 0.949024 BFGS: 966 09:47:10 16.119228 0.947048 BFGS: 967 09:47:10 16.071025 0.945070 BFGS: 968 09:47:10 16.022946 0.943090 BFGS: 969 09:47:10 15.974988 0.940843 BFGS: 970 09:47:10 15.927143 0.938499 BFGS: 971 09:47:10 15.879412 0.936153 BFGS: 972 09:47:10 15.831794 0.933805 BFGS: 973 09:47:10 15.784291 0.931457 BFGS: 974 09:47:11 15.736902 0.929106 BFGS: 975 09:47:11 15.689628 0.926755 BFGS: 976 09:47:11 15.642470 0.924403 BFGS: 977 09:47:11 15.595428 0.922049 BFGS: 978 09:47:11 15.548502 0.919695 BFGS: 979 09:47:11 15.501693 0.917340 BFGS: 980 09:47:11 15.455000 0.914984 BFGS: 981 09:47:11 15.408422 0.912817 BFGS: 982 09:47:11 15.361928 0.910954 BFGS: 983 09:47:11 15.315523 0.909091 BFGS: 984 09:47:11 15.269207 0.907228 BFGS: 985 09:47:11 15.222981 0.905365 BFGS: 986 09:47:11 15.176845 0.903503 BFGS: 987 09:47:11 15.130800 0.901642 BFGS: 988 09:47:11 15.084845 0.899781 BFGS: 989 09:47:11 15.038983 0.897920 BFGS: 990 09:47:12 14.993213 0.896061 BFGS: 991 09:47:12 14.947535 0.894202 BFGS: 992 09:47:12 14.901951 0.892344 BFGS: 993 09:47:12 14.856460 0.890487 BFGS: 994 09:47:12 14.811063 0.888631 BFGS: 995 09:47:12 14.765761 0.886776 BFGS: 996 09:47:12 14.720553 0.884922 BFGS: 997 09:47:12 14.675440 0.883069 BFGS: 998 09:47:12 14.630424 0.881218 BFGS: 999 09:47:12 14.585503 0.879367 BFGS: 1000 09:47:12 14.540678 0.877518 BFGS: 1001 09:47:12 14.495950 0.875671 BFGS: 1002 09:47:12 14.451319 0.873824 BFGS: 1003 09:47:12 14.406785 0.871979 BFGS: 1004 09:47:12 14.362349 0.870136 BFGS: 1005 09:47:12 14.318011 0.868294 BFGS: 1006 09:47:12 14.273771 0.866453 BFGS: 1007 09:47:12 14.229629 0.864614 BFGS: 1008 09:47:13 14.185586 0.862777 BFGS: 1009 09:47:13 14.141642 0.860941 BFGS: 1010 09:47:13 14.097797 0.859107 BFGS: 1011 09:47:13 14.054051 0.857275 BFGS: 1012 09:47:13 14.010405 0.855444 BFGS: 1013 09:47:13 13.966859 0.853615 BFGS: 1014 09:47:13 13.923413 0.851788 BFGS: 1015 09:47:13 13.880067 0.849963 BFGS: 1016 09:47:13 13.836821 0.848139 BFGS: 1017 09:47:13 13.793676 0.846317 BFGS: 1018 09:47:13 13.750631 0.844497 BFGS: 1019 09:47:13 13.707688 0.842679 BFGS: 1020 09:47:13 13.664845 0.840863 BFGS: 1021 09:47:13 13.622103 0.839049 BFGS: 1022 09:47:14 13.579463 0.837236 BFGS: 1023 09:47:14 13.536924 0.835426 BFGS: 1024 09:47:14 13.494487 0.833617 BFGS: 1025 09:47:14 13.452151 0.831810 BFGS: 1026 09:47:14 13.409917 0.830006 BFGS: 1027 09:47:14 13.367784 0.828203 BFGS: 1028 09:47:14 13.325754 0.826402 BFGS: 1029 09:47:14 13.283825 0.824603 BFGS: 1030 09:47:14 13.241999 0.822807 BFGS: 1031 09:47:14 13.200274 0.821012 BFGS: 1032 09:47:14 13.158652 0.819219 BFGS: 1033 09:47:14 13.117133 0.817428 BFGS: 1034 09:47:14 13.075715 0.815639 BFGS: 1035 09:47:14 13.034400 0.813853 BFGS: 1036 09:47:15 12.993187 0.812068 BFGS: 1037 09:47:15 12.952077 0.810285 BFGS: 1038 09:47:15 12.911070 0.808504 BFGS: 1039 09:47:15 12.870165 0.806726 BFGS: 1040 09:47:15 12.829362 0.804949 BFGS: 1041 09:47:15 12.788663 0.803174 BFGS: 1042 09:47:15 12.748066 0.801402 BFGS: 1043 09:47:15 12.707572 0.799631 BFGS: 1044 09:47:15 12.667180 0.797862 BFGS: 1045 09:47:15 12.626892 0.796096 BFGS: 1046 09:47:15 12.586706 0.794331 BFGS: 1047 09:47:15 12.546623 0.792569 BFGS: 1048 09:47:15 12.506643 0.790808 BFGS: 1049 09:47:16 12.466765 0.789049 BFGS: 1050 09:47:16 12.426991 0.787293 BFGS: 1051 09:47:16 12.387320 0.785538 BFGS: 1052 09:47:16 12.347732 0.783785 BFGS: 1053 09:47:16 12.308221 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09:47:59 0.324723 0.145071 BFGS: 1814 09:47:59 0.323875 0.144413 BFGS: 1815 09:47:59 0.323029 0.143743 BFGS: 1816 09:47:59 0.322186 0.143063 BFGS: 1817 09:47:59 0.321347 0.142372 BFGS: 1818 09:47:59 0.320510 0.141672 BFGS: 1819 09:47:59 0.319676 0.140962 BFGS: 1820 09:47:59 0.318846 0.140242 BFGS: 1821 09:48:00 0.318018 0.139514 BFGS: 1822 09:48:00 0.317194 0.138776 BFGS: 1823 09:48:00 0.316374 0.138030 BFGS: 1824 09:48:00 0.315557 0.137276 BFGS: 1825 09:48:00 0.314744 0.136513 BFGS: 1826 09:48:00 0.313934 0.135743 BFGS: 1827 09:48:00 0.313129 0.134964 BFGS: 1828 09:48:00 0.312327 0.134179 BFGS: 1829 09:48:00 0.311529 0.133385 BFGS: 1830 09:48:00 0.310736 0.132585 BFGS: 1831 09:48:00 0.309947 0.131777 BFGS: 1832 09:48:00 0.309163 0.130963 BFGS: 1833 09:48:00 0.308383 0.130141 BFGS: 1834 09:48:00 0.307608 0.129313 BFGS: 1835 09:48:00 0.306838 0.128479 BFGS: 1836 09:48:01 0.306072 0.127638 BFGS: 1837 09:48:01 0.305312 0.126791 BFGS: 1838 09:48:01 0.304557 0.125938 BFGS: 1839 09:48:01 0.303808 0.125078 BFGS: 1840 09:48:01 0.303064 0.124213 BFGS: 1841 09:48:01 0.302325 0.123342 BFGS: 1842 09:48:01 0.301592 0.122465 BFGS: 1843 09:48:01 0.300866 0.121583 BFGS: 1844 09:48:01 0.300145 0.120695 BFGS: 1845 09:48:01 0.299430 0.119802 BFGS: 1846 09:48:01 0.298722 0.118904 BFGS: 1847 09:48:01 0.298020 0.118000 BFGS: 1848 09:48:02 0.297324 0.117091 BFGS: 1849 09:48:02 0.296635 0.116177 BFGS: 1850 09:48:02 0.295953 0.115258 BFGS: 1851 09:48:02 0.295277 0.114334 BFGS: 1852 09:48:02 0.294608 0.113406 BFGS: 1853 09:48:02 0.293947 0.112472 BFGS: 1854 09:48:02 0.293292 0.111534 BFGS: 1855 09:48:02 0.292645 0.110591 BFGS: 1856 09:48:02 0.292005 0.109644 BFGS: 1857 09:48:02 0.291373 0.108691 BFGS: 1858 09:48:02 0.290747 0.107735 BFGS: 1859 09:48:02 0.290130 0.106773 BFGS: 1860 09:48:02 0.289520 0.105807 BFGS: 1861 09:48:02 0.288917 0.104836 BFGS: 1862 09:48:03 0.288322 0.103861 BFGS: 1863 09:48:03 0.287734 0.102881 BFGS: 1864 09:48:03 0.287154 0.101896 BFGS: 1865 09:48:03 0.286582 0.100906 BFGS: 1866 09:48:03 0.286017 0.099911 BFGS: 1867 09:48:03 0.285459 0.098911 BFGS: 1868 09:48:03 0.284909 0.097905 BFGS: 1869 09:48:03 0.284366 0.096894 BFGS: 1870 09:48:03 0.283829 0.095877 BFGS: 1871 09:48:03 0.283299 0.094853 BFGS: 1872 09:48:03 0.282776 0.093823 BFGS: 1873 09:48:03 0.282258 0.092785 BFGS: 1874 09:48:03 0.281746 0.091740 BFGS: 1875 09:48:03 0.281236 0.091962 BFGS: 1876 09:48:03 0.280728 0.092236 BFGS: 1877 09:48:03 0.280231 0.092496 BFGS: 1878 09:48:03 0.279745 0.092741 BFGS: 1879 09:48:03 0.279270 0.092972 BFGS: 1880 09:48:03 0.278804 0.093192 BFGS: 1881 09:48:04 0.278348 0.093401 BFGS: 1882 09:48:04 0.277900 0.093599 BFGS: 1883 09:48:04 0.277461 0.093787 BFGS: 1884 09:48:04 0.277031 0.093966 BFGS: 1885 09:48:04 0.276608 0.094136 BFGS: 1886 09:48:04 0.276193 0.094297 BFGS: 1887 09:48:04 0.275786 0.094451 BFGS: 1888 09:48:04 0.275386 0.094598 BFGS: 1889 09:48:04 0.274992 0.094737 BFGS: 1890 09:48:04 0.274606 0.094870 BFGS: 1891 09:48:04 0.274226 0.094996 BFGS: 1892 09:48:04 0.273852 0.095116 BFGS: 1893 09:48:04 0.273485 0.095231 BFGS: 1894 09:48:04 0.273123 0.095339 BFGS: 1895 09:48:04 0.272767 0.095442 BFGS: 1896 09:48:04 0.272417 0.095540 BFGS: 1897 09:48:04 0.272072 0.095633 BFGS: 1898 09:48:05 0.271731 0.095721 BFGS: 1899 09:48:05 0.271396 0.095804 BFGS: 1900 09:48:05 0.271065 0.095883 BFGS: 1901 09:48:05 0.270737 0.095957 BFGS: 1902 09:48:05 0.270414 0.096027 BFGS: 1903 09:48:05 0.270094 0.096093 BFGS: 1904 09:48:05 0.269777 0.096155 BFGS: 1905 09:48:05 0.269462 0.096213 BFGS: 1906 09:48:05 0.269149 0.096267 BFGS: 1907 09:48:05 0.268837 0.096318 BFGS: 1908 09:48:05 0.268525 0.096365 BFGS: 1909 09:48:05 0.268213 0.096409 BFGS: 1910 09:48:05 0.267899 0.096450 BFGS: 1911 09:48:05 0.267583 0.096488 BFGS: 1912 09:48:05 0.267262 0.096523 BFGS: 1913 09:48:05 0.266934 0.096555 BFGS: 1914 09:48:05 0.266599 0.096585 BFGS: 1915 09:48:05 0.266253 0.096612 BFGS: 1916 09:48:05 0.265892 0.096637 BFGS: 1917 09:48:06 0.265514 0.096661 BFGS: 1918 09:48:06 0.265114 0.096684 BFGS: 1919 09:48:06 0.264685 0.096705 BFGS: 1920 09:48:06 0.264220 0.096726 BFGS: 1921 09:48:06 0.263710 0.096748 BFGS: 1922 09:48:06 0.263141 0.096772 BFGS: 1923 09:48:06 0.262498 0.096799 BFGS: 1924 09:48:06 0.261757 0.096831 BFGS: 1925 09:48:06 0.260887 0.096871 BFGS: 1926 09:48:06 0.259840 0.096923 BFGS: 1927 09:48:06 0.258543 0.096995 BFGS: 1928 09:48:06 0.256873 0.097098 BFGS: 1929 09:48:06 0.254596 0.097255 BFGS: 1930 09:48:06 0.251086 0.097520 BFGS: 1931 09:48:06 0.246647 0.097866 BFGS: 1932 09:48:06 0.235294 0.098422 BFGS: 1933 09:48:06 0.217254 0.098733 BFGS: 1934 09:48:06 0.196208 0.098320 BFGS: 1935 09:48:06 0.174132 0.093123 BFGS: 1936 09:48:06 0.159677 0.083942 BFGS: 1937 09:48:07 0.151854 0.077663 BFGS: 1938 09:48:07 0.145730 0.075361 BFGS: 1939 09:48:07 0.139917 0.074963 BFGS: 1940 09:48:07 0.134286 0.075290 BFGS: 1941 09:48:07 0.128890 0.075920 BFGS: 1942 09:48:07 0.123692 0.076661 BFGS: 1943 09:48:07 0.118609 0.077428 BFGS: 1944 09:48:07 0.113484 0.078292 BFGS: 1945 09:48:07 0.108257 0.079191 BFGS: 1946 09:48:07 0.102878 0.080065 BFGS: 1947 09:48:07 0.097318 0.080856 BFGS: 1948 09:48:07 0.092624 0.081427 BFGS: 1949 09:48:07 0.088008 0.080331 BFGS: 1950 09:48:07 0.083621 0.078580 BFGS: 1951 09:48:07 0.079887 0.076826 BFGS: 1952 09:48:07 0.076943 0.075324 BFGS: 1953 09:48:07 0.074701 0.074097 BFGS: 1954 09:48:07 0.072984 0.073087 BFGS: 1955 09:48:07 0.071628 0.072224 BFGS: 1956 09:48:07 0.070502 0.071456 BFGS: 1957 09:48:07 0.069518 0.070745 BFGS: 1958 09:48:07 0.068618 0.070066 BFGS: 1959 09:48:07 0.067763 0.069403 BFGS: 1960 09:48:07 0.066932 0.068745 BFGS: 1961 09:48:08 0.066112 0.068087 BFGS: 1962 09:48:08 0.065295 0.067424 BFGS: 1963 09:48:08 0.064476 0.066755 BFGS: 1964 09:48:08 0.063652 0.066077 BFGS: 1965 09:48:08 0.062823 0.065390 BFGS: 1966 09:48:08 0.061988 0.064693 BFGS: 1967 09:48:08 0.061146 0.063987 BFGS: 1968 09:48:08 0.060298 0.063271 BFGS: 1969 09:48:08 0.059444 0.062545 BFGS: 1970 09:48:08 0.058583 0.061809 BFGS: 1971 09:48:08 0.057717 0.061063 BFGS: 1972 09:48:08 0.056846 0.060307 BFGS: 1973 09:48:08 0.055969 0.059541 BFGS: 1974 09:48:08 0.055088 0.058765 BFGS: 1975 09:48:08 0.054203 0.057980 BFGS: 1976 09:48:08 0.053314 0.057184 BFGS: 1977 09:48:08 0.052422 0.056379 BFGS: 1978 09:48:08 0.051527 0.055563 BFGS: 1979 09:48:08 0.050630 0.054738 BFGS: 1980 09:48:08 0.049730 0.053903 BFGS: 1981 09:48:09 0.048829 0.053058 BFGS: 1982 09:48:09 0.047927 0.052204 BFGS: 1983 09:48:09 0.047024 0.051339 BFGS: 1984 09:48:09 0.046122 0.050465 BFGS: 1985 09:48:09 0.045219 0.049581 BFGS: 1986 09:48:09 0.044317 0.048688 BFGS: 1987 09:48:09 0.043417 0.047784 BFGS: 1988 09:48:09 0.042518 0.046871 BFGS: 1989 09:48:09 0.041622 0.045948 BFGS: 1990 09:48:09 0.040728 0.045016 BFGS: 1991 09:48:09 0.039838 0.044074 BFGS: 1992 09:48:09 0.038952 0.043122 BFGS: 1993 09:48:09 0.038071 0.042161 BFGS: 1994 09:48:09 0.037195 0.041191 BFGS: 1995 09:48:09 0.036325 0.040211 BFGS: 1996 09:48:09 0.035461 0.039222 BFGS: 1997 09:48:09 0.034612 0.037555 BFGS: 1998 09:48:09 0.033785 0.036660 BFGS: 1999 09:48:09 0.032978 0.035959 BFGS: 2000 09:48:09 0.032194 0.035234 BFGS: 2001 09:48:10 0.031434 0.034488 BFGS: 2002 09:48:10 0.030699 0.033721 BFGS: 2003 09:48:10 0.029991 0.032934 BFGS: 2004 09:48:10 0.029311 0.032129 BFGS: 2005 09:48:10 0.028661 0.031306 BFGS: 2006 09:48:10 0.028039 0.030481 BFGS: 2007 09:48:10 0.027453 0.029677 BFGS: 2008 09:48:10 0.026901 0.028896 BFGS: 2009 09:48:10 0.026384 0.028139 BFGS: 2010 09:48:10 0.025903 0.027411 BFGS: 2011 09:48:10 0.025457 0.026714 BFGS: 2012 09:48:10 0.025049 0.026054 BFGS: 2013 09:48:10 0.024678 0.025436 BFGS: 2014 09:48:10 0.024346 0.024863 BFGS: 2015 09:48:10 0.024053 0.024317 BFGS: 2016 09:48:10 0.023820 0.023088 BFGS: 2017 09:48:10 0.023628 0.021675 BFGS: 2018 09:48:10 0.023468 0.019973 BFGS: 2019 09:48:10 0.023355 0.018854 BFGS: 2020 09:48:10 0.023193 0.017908 BFGS: 2021 09:48:10 0.023067 0.017921 BFGS: 2022 09:48:11 0.023000 0.018364 BFGS: 2023 09:48:11 0.022953 0.018724 BFGS: 2024 09:48:11 0.022868 0.018656 BFGS: 2025 09:48:11 0.022748 0.018331 BFGS: 2026 09:48:11 0.022607 0.017956 BFGS: 2027 09:48:11 0.022434 0.017573 BFGS: 2028 09:48:11 0.022222 0.017202 BFGS: 2029 09:48:11 0.021964 0.016857 BFGS: 2030 09:48:11 0.021654 0.016547 BFGS: 2031 09:48:11 0.021289 0.016451 BFGS: 2032 09:48:11 0.020863 0.016649 BFGS: 2033 09:48:11 0.020372 0.016875 BFGS: 2034 09:48:11 0.019810 0.017127 BFGS: 2035 09:48:11 0.019172 0.017404 BFGS: 2036 09:48:11 0.018465 0.017356 BFGS: 2037 09:48:11 0.017839 0.017443 BFGS: 2038 09:48:11 0.017347 0.017883 BFGS: 2039 09:48:12 0.016996 0.018639 BFGS: 2040 09:48:12 0.016809 0.019748 BFGS: 2041 09:48:12 0.016786 0.020182 BFGS: 2042 09:48:12 0.016773 0.020305 BFGS: 2043 09:48:12 0.016727 0.020569 BFGS: 2044 09:48:12 0.016669 0.020686 BFGS: 2045 09:48:12 0.016560 0.020686 BFGS: 2046 09:48:12 0.016396 0.020559 BFGS: 2047 09:48:12 0.016107 0.020314 BFGS: 2048 09:48:12 0.015522 0.019916 BFGS: 2049 09:48:12 0.013829 0.019289 BFGS: 2050 09:48:12 0.012840 0.018951 BFGS: 2051 09:48:12 0.012172 0.018645 BFGS: 2052 09:48:12 0.011583 0.018331 BFGS: 2053 09:48:12 0.011035 0.018012 BFGS: 2054 09:48:12 0.010514 0.017687 BFGS: 2055 09:48:12 0.010014 0.017359 BFGS: 2056 09:48:12 0.009533 0.017028 BFGS: 2057 09:48:12 0.009070 0.016695 BFGS: 2058 09:48:12 0.008625 0.016360 BFGS: 2059 09:48:13 0.008196 0.016023 BFGS: 2060 09:48:13 0.007785 0.015685 BFGS: 2061 09:48:13 0.007391 0.015346 BFGS: 2062 09:48:13 0.007015 0.015005 BFGS: 2063 09:48:13 0.006657 0.014665 BFGS: 2064 09:48:13 0.006317 0.014324 BFGS: 2065 09:48:13 0.005996 0.013984 BFGS: 2066 09:48:13 0.005695 0.013644 BFGS: 2067 09:48:13 0.005413 0.013305 BFGS: 2068 09:48:13 0.005151 0.012969 BFGS: 2069 09:48:13 0.004909 0.012635 BFGS: 2070 09:48:13 0.004688 0.012304 BFGS: 2071 09:48:13 0.004489 0.011978 BFGS: 2072 09:48:13 0.004311 0.011657 BFGS: 2073 09:48:13 0.004155 0.011343 BFGS: 2074 09:48:13 0.004021 0.011036 BFGS: 2075 09:48:13 0.003908 0.011053 BFGS: 2076 09:48:13 0.003808 0.011272 BFGS: 2077 09:48:13 0.003710 0.011467 BFGS: 2078 09:48:13 0.003614 0.011591 BFGS: 2079 09:48:13 0.003518 0.011673 BFGS: 2080 09:48:13 0.003422 0.011726 BFGS: 2081 09:48:14 0.003327 0.011759 BFGS: 2082 09:48:14 0.003232 0.011777 BFGS: 2083 09:48:14 0.003137 0.011778 BFGS: 2084 09:48:14 0.003041 0.011711 BFGS: 2085 09:48:14 0.002946 0.011623 BFGS: 2086 09:48:14 0.002850 0.011523 BFGS: 2087 09:48:14 0.002754 0.011414 BFGS: 2088 09:48:14 0.002658 0.011297 BFGS: 2089 09:48:14 0.002563 0.011172 BFGS: 2090 09:48:14 0.002467 0.011040 BFGS: 2091 09:48:14 0.002372 0.010900 BFGS: 2092 09:48:14 0.002277 0.010714 BFGS: 2093 09:48:14 0.002183 0.010506 BFGS: 2094 09:48:14 0.002089 0.010293 BFGS: 2095 09:48:14 0.001995 0.010076 BFGS: 2096 09:48:14 0.001903 0.009855 BFGS: 2097 09:48:14 0.001811 0.009629 BFGS: 2098 09:48:14 0.001720 0.009399 BFGS: 2099 09:48:14 0.001631 0.009165 BFGS: 2100 09:48:15 0.001542 0.008926 BFGS: 2101 09:48:15 0.001455 0.008683 BFGS: 2102 09:48:15 0.001369 0.008436 BFGS: 2103 09:48:15 0.001285 0.008184 BFGS: 2104 09:48:15 0.001202 0.007928 BFGS: 2105 09:48:15 0.001121 0.007668 BFGS: 2106 09:48:15 0.001041 0.007404 BFGS: 2107 09:48:15 0.000964 0.007135 BFGS: 2108 09:48:15 0.000889 0.006861 BFGS: 2109 09:48:15 0.000816 0.006584 BFGS: 2110 09:48:15 0.000745 0.006302 BFGS: 2111 09:48:15 0.000677 0.006015 BFGS: 2112 09:48:15 0.000611 0.005724 BFGS: 2113 09:48:15 0.000548 0.005429 BFGS: 2114 09:48:15 0.000487 0.005130 BFGS: 2115 09:48:15 0.000430 0.004826 BFGS: 2116 09:48:15 0.000375 0.004517 BFGS: 2117 09:48:15 0.000324 0.004204 BFGS: 2118 09:48:15 0.000276 0.003887 BFGS: 2119 09:48:15 0.000231 0.003565 BFGS: 2120 09:48:15 0.000190 0.003238 BFGS: 2121 09:48:16 0.000152 0.002907 BFGS: 2122 09:48:16 0.000118 0.002571 BFGS: 2123 09:48:16 0.000089 0.002230 BFGS: 2124 09:48:16 0.000063 0.001885 BFGS: 2125 09:48:16 0.000041 0.001534 BFGS: 2126 09:48:16 0.000024 0.001179 BFGS: 2127 09:48:16 0.000011 0.000817 BFGS: 2128 09:48:16 0.000003 0.000450 BFGS: 2129 09:48:16 0.000000 0.000074 BFGS: 2130 09:48:16 0.000000 0.000004 BFGS: 2131 09:48:16 0.000000 0.000000 BFGS: 2132 09:48:16 0.000000 0.000000 Minimization converged after 2132 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 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'] basis = [[0.70518 0.48913756 0.96403291] [0.79482 0.51086244 0.46403291] [0.29482 0.98913756 0.53596709] [0.20518 0.01086244 0.03596709] [0.29482 0.51086244 0.03596709] [0.20518 0.48913756 0.53596709] [0.70518 0.01086244 0.46403291] [0.79482 0.98913756 0.96403291] [0.99128722 0.70818125 0.03820433] [0.50871278 0.29181875 0.53820433] [0.00871278 0.20818125 0.46179567] [0.49128722 0.79181875 0.96179567] [0.00871278 0.29181875 0.96179567] [0.49128722 0.70818125 0.46179567] [0.99128722 0.79181875 0.53820433] [0.50871278 0.20818125 0.03820433] [0.74886821 0.72557545 0.74831182] [0.75113179 0.27442455 0.24831182] [0.25113179 0.22557545 0.75168818] [0.24886821 0.77442455 0.25168818] [0.25113179 0.27442455 0.25168818] [0.24886821 0.72557545 0.75168818] [0.74886821 0.77442455 0.24831182] [0.75113179 0.22557545 0.74831182]] cellpar = Cell([[28.085969172668015, 3.5948670605968e-34, 0.0], [-1.5448974690240593e-33, 28.600157792115272, 0.0], [0.0, 0.0, 33.67371412957569]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0