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 16:11:45 2601.825416 707.107495 BFGS: 1 16:11:45 1928.347519 467.541108 BFGS: 2 16:11:45 1839.587799 464.890909 BFGS: 3 16:11:45 1752.549568 462.770254 BFGS: 4 16:11:45 1665.466993 451.033194 BFGS: 5 16:11:45 1575.436795 411.692501 BFGS: 6 16:11:45 1531.844939 398.329779 BFGS: 7 16:11:45 1499.613224 388.188218 BFGS: 8 16:11:45 1467.469328 377.847105 BFGS: 9 16:11:45 1436.867640 367.452979 BFGS: 10 16:11:45 1411.583736 359.134934 BFGS: 11 16:11:45 1388.933994 351.899948 BFGS: 12 16:11:46 1366.348394 344.672930 BFGS: 13 16:11:46 1341.807282 336.410279 BFGS: 14 16:11:46 1316.046653 327.635303 BFGS: 15 16:11:46 1294.750664 320.814493 BFGS: 16 16:11:46 1276.193106 315.014660 BFGS: 17 16:11:46 1259.421719 309.873034 BFGS: 18 16:11:46 1243.928960 305.216498 BFGS: 19 16:11:46 1229.404398 300.934628 BFGS: 20 16:11:46 1215.643463 296.949540 BFGS: 21 16:11:46 1202.501621 293.203844 BFGS: 22 16:11:46 1189.874367 289.654536 BFGS: 23 16:11:46 1177.682626 286.268603 BFGS: 24 16:11:46 1165.866040 283.020712 BFGS: 25 16:11:46 1154.379125 279.892098 BFGS: 26 16:11:46 1143.184326 276.866894 BFGS: 27 16:11:46 1132.251557 273.932469 BFGS: 28 16:11:46 1121.556432 271.078656 BFGS: 29 16:11:46 1111.078816 268.297196 BFGS: 30 16:11:46 1100.802491 265.581606 BFGS: 31 16:11:46 1090.714479 262.926341 BFGS: 32 16:11:46 1080.808278 260.328637 BFGS: 33 16:11:46 1071.074658 257.785220 BFGS: 34 16:11:46 1061.506074 255.292690 BFGS: 35 16:11:46 1052.094237 252.847691 BFGS: 36 16:11:46 1042.832669 250.448087 BFGS: 37 16:11:46 1033.715276 248.092021 BFGS: 38 16:11:46 1024.736111 245.777196 BFGS: 39 16:11:46 1015.889320 243.501370 BFGS: 40 16:11:46 1007.170655 241.263130 BFGS: 41 16:11:46 998.577936 239.061714 BFGS: 42 16:11:46 990.109372 236.896473 BFGS: 43 16:11:46 981.761997 234.766339 BFGS: 44 16:11:46 973.531586 232.669623 BFGS: 45 16:11:46 965.414369 230.604866 BFGS: 46 16:11:46 957.407232 228.570946 BFGS: 47 16:11:46 949.508091 226.567097 BFGS: 48 16:11:46 941.715274 224.592295 BFGS: 49 16:11:46 934.027283 222.645974 BFGS: 50 16:11:46 926.442657 220.728291 BFGS: 51 16:11:46 918.962327 218.840026 BFGS: 52 16:11:46 911.584280 216.980528 BFGS: 53 16:11:46 904.306704 215.149721 BFGS: 54 16:11:46 897.126900 213.346667 BFGS: 55 16:11:46 890.042343 211.570244 BFGS: 56 16:11:46 883.050341 209.819449 BFGS: 57 16:11:46 876.148197 208.093540 BFGS: 58 16:11:46 869.334212 206.392104 BFGS: 59 16:11:46 862.608232 204.714955 BFGS: 60 16:11:46 855.967897 203.061229 BFGS: 61 16:11:46 849.411025 201.430440 BFGS: 62 16:11:46 842.936020 199.821906 BFGS: 63 16:11:46 836.541734 198.235285 BFGS: 64 16:11:46 830.226934 196.669942 BFGS: 65 16:11:46 823.990854 195.125900 BFGS: 66 16:11:46 817.831718 193.602660 BFGS: 67 16:11:46 811.767508 192.104502 BFGS: 68 16:11:46 805.814538 190.635365 BFGS: 69 16:11:46 799.971339 189.194812 BFGS: 70 16:11:46 794.235252 187.782149 BFGS: 71 16:11:46 788.604770 186.397030 BFGS: 72 16:11:46 783.078650 185.039321 BFGS: 73 16:11:46 777.654519 183.708273 BFGS: 74 16:11:46 772.331502 182.403734 BFGS: 75 16:11:46 767.107694 181.125107 BFGS: 76 16:11:47 761.980752 179.871224 BFGS: 77 16:11:47 756.949181 178.642040 BFGS: 78 16:11:47 752.010958 177.437068 BFGS: 79 16:11:47 747.163937 176.255649 BFGS: 80 16:11:47 742.406066 175.097150 BFGS: 81 16:11:47 737.735549 173.960950 BFGS: 82 16:11:47 733.150537 172.846520 BFGS: 83 16:11:47 728.649253 171.753438 BFGS: 84 16:11:47 724.231420 170.681783 BFGS: 85 16:11:47 719.895787 169.631333 BFGS: 86 16:11:47 715.640475 168.601365 BFGS: 87 16:11:47 711.463812 167.591746 BFGS: 88 16:11:47 707.364152 166.602036 BFGS: 89 16:11:48 703.340007 165.631806 BFGS: 90 16:11:48 699.389785 164.680504 BFGS: 91 16:11:48 695.511945 163.747613 BFGS: 92 16:11:48 691.705657 162.832965 BFGS: 93 16:11:48 687.970044 161.936624 BFGS: 94 16:11:48 684.304386 161.058415 BFGS: 95 16:11:48 680.707912 160.198088 BFGS: 96 16:11:48 677.180141 159.355507 BFGS: 97 16:11:48 673.720105 158.530337 BFGS: 98 16:11:48 670.326179 157.721958 BFGS: 99 16:11:48 666.996928 156.930030 BFGS: 100 16:11:48 663.731604 156.154633 BFGS: 101 16:11:48 660.528674 155.395255 BFGS: 102 16:11:48 657.386685 154.651488 BFGS: 103 16:11:48 654.305522 153.923344 BFGS: 104 16:11:49 651.283828 153.210268 BFGS: 105 16:11:49 648.320166 152.511704 BFGS: 106 16:11:49 645.413283 151.827146 BFGS: 107 16:11:49 642.561774 151.156222 BFGS: 108 16:11:49 639.764370 150.498492 BFGS: 109 16:11:49 637.019855 149.853510 BFGS: 110 16:11:49 634.327065 149.220838 BFGS: 111 16:11:49 631.684896 148.600012 BFGS: 112 16:11:49 629.092549 147.991031 BFGS: 113 16:11:49 626.549155 147.393665 BFGS: 114 16:11:49 624.053715 146.807565 BFGS: 115 16:11:49 621.605350 146.232459 BFGS: 116 16:11:50 619.203036 145.667975 BFGS: 117 16:11:50 616.845786 145.113694 BFGS: 118 16:11:50 614.532718 144.569373 BFGS: 119 16:11:50 612.263781 144.035586 BFGS: 120 16:11:50 610.038196 143.511975 BFGS: 121 16:11:50 607.855017 142.998170 BFGS: 122 16:11:50 605.713337 142.493922 BFGS: 123 16:11:50 603.612348 141.999292 BFGS: 124 16:11:50 601.551557 141.513860 BFGS: 125 16:11:50 599.530736 141.037804 BFGS: 126 16:11:50 597.550300 140.571658 BFGS: 127 16:11:50 595.610277 140.115639 BFGS: 128 16:11:51 593.709974 139.669479 BFGS: 129 16:11:51 591.848617 139.232824 BFGS: 130 16:11:51 590.025762 138.805533 BFGS: 131 16:11:51 588.241864 138.388194 BFGS: 132 16:11:51 586.496438 137.980620 BFGS: 133 16:11:51 584.789139 137.582705 BFGS: 134 16:11:51 583.119791 137.194428 BFGS: 135 16:11:51 581.488437 136.815874 BFGS: 136 16:11:51 579.895396 136.447249 BFGS: 137 16:11:51 578.341416 136.089084 BFGS: 138 16:11:52 576.829993 135.743472 BFGS: 139 16:11:52 575.367483 135.413533 BFGS: 140 16:11:52 573.964693 135.103884 BFGS: 141 16:11:52 572.672426 134.837931 BFGS: 142 16:11:52 567.658007 132.792697 BFGS: 143 16:11:52 564.749493 131.757897 BFGS: 144 16:11:52 562.266467 130.923794 BFGS: 145 16:11:52 559.934439 130.158158 BFGS: 146 16:11:52 557.615999 129.394425 BFGS: 147 16:11:52 555.172639 128.569856 BFGS: 148 16:11:52 552.181107 127.477953 BFGS: 149 16:11:52 547.088678 125.368671 BFGS: 150 16:11:52 542.141070 123.161769 BFGS: 151 16:11:53 537.400690 121.075038 BFGS: 152 16:11:53 532.843518 119.097070 BFGS: 153 16:11:53 528.454134 117.213825 BFGS: 154 16:11:53 524.218560 115.414740 BFGS: 155 16:11:53 520.123950 113.690313 BFGS: 156 16:11:53 516.159499 112.033133 BFGS: 157 16:11:53 512.315204 110.436544 BFGS: 158 16:11:53 508.582325 108.894885 BFGS: 159 16:11:53 504.953531 107.403419 BFGS: 160 16:11:54 501.421768 105.957825 BFGS: 161 16:11:54 497.980920 104.554362 BFGS: 162 16:11:54 494.625679 103.189829 BFGS: 163 16:11:54 491.351221 101.861328 BFGS: 164 16:11:54 488.153313 100.566441 BFGS: 165 16:11:54 485.028096 99.303349 BFGS: 166 16:11:54 481.972607 98.069967 BFGS: 167 16:11:54 478.983568 96.864492 BFGS: 168 16:11:54 476.058365 95.685445 BFGS: 169 16:11:55 473.194355 94.531389 BFGS: 170 16:11:55 470.389197 93.401035 BFGS: 171 16:11:55 467.640789 92.293232 BFGS: 172 16:11:55 464.947221 91.206944 BFGS: 173 16:11:55 462.306751 90.141236 BFGS: 174 16:11:55 459.717782 89.095263 BFGS: 175 16:11:55 457.178845 88.068257 BFGS: 176 16:11:55 454.688582 87.059521 BFGS: 177 16:11:55 452.245731 86.068419 BFGS: 178 16:11:56 449.849111 85.094370 BFGS: 179 16:11:56 447.497595 84.136652 BFGS: 180 16:11:56 445.191156 83.195495 BFGS: 181 16:11:56 442.929352 82.270814 BFGS: 182 16:11:56 440.710728 81.362042 BFGS: 183 16:11:56 438.534126 80.468699 BFGS: 184 16:11:56 436.398493 79.590353 BFGS: 185 16:11:56 434.302819 78.726607 BFGS: 186 16:11:56 432.246114 77.877091 BFGS: 187 16:11:56 430.227400 77.041459 BFGS: 188 16:11:56 428.245684 76.219634 BFGS: 189 16:11:56 426.300406 75.411249 BFGS: 190 16:11:57 424.390350 74.615883 BFGS: 191 16:11:57 422.514477 73.833261 BFGS: 192 16:11:57 420.671715 73.063106 BFGS: 193 16:11:57 418.860917 72.305135 BFGS: 194 16:11:57 417.080980 71.559086 BFGS: 195 16:11:57 415.330796 70.824712 BFGS: 196 16:11:57 413.609232 70.101775 BFGS: 197 16:11:57 411.915137 69.390040 BFGS: 198 16:11:57 410.247327 68.689509 BFGS: 199 16:11:57 408.604837 68.000213 BFGS: 200 16:11:57 406.986828 67.321651 BFGS: 201 16:11:57 405.391645 66.653490 BFGS: 202 16:11:58 403.817921 65.995687 BFGS: 203 16:11:58 402.264786 65.348102 BFGS: 204 16:11:58 400.731092 64.775624 BFGS: 205 16:11:58 399.215489 64.251402 BFGS: 206 16:11:58 397.716662 63.734486 BFGS: 207 16:11:58 396.233440 63.224570 BFGS: 208 16:11:58 394.764977 62.721459 BFGS: 209 16:11:58 393.309991 62.224780 BFGS: 210 16:11:58 391.867313 61.734195 BFGS: 211 16:11:58 390.435489 61.249357 BFGS: 212 16:11:59 389.013415 60.770113 BFGS: 213 16:11:59 387.600374 60.296105 BFGS: 214 16:11:59 386.195090 59.826971 BFGS: 215 16:11:59 384.796448 59.362398 BFGS: 216 16:11:59 383.403411 58.902097 BFGS: 217 16:11:59 382.015356 58.445954 BFGS: 218 16:11:59 380.631685 57.993872 BFGS: 219 16:11:59 379.251663 57.545652 BFGS: 220 16:11:59 377.874071 57.100947 BFGS: 221 16:11:59 376.497897 56.659471 BFGS: 222 16:11:59 375.122232 56.220963 BFGS: 223 16:11:59 373.746222 55.785181 BFGS: 224 16:11:59 372.369045 55.351891 BFGS: 225 16:11:59 370.989899 54.920849 BFGS: 226 16:11:59 369.608156 54.491866 BFGS: 227 16:11:59 368.223309 54.064824 BFGS: 228 16:11:59 366.834374 53.639443 BFGS: 229 16:11:59 365.440453 53.215465 BFGS: 230 16:11:59 364.040693 52.792646 BFGS: 231 16:11:59 362.634243 52.370610 BFGS: 232 16:11:59 361.220452 51.949189 BFGS: 233 16:11:59 359.798879 51.528515 BFGS: 234 16:12:00 358.368467 51.108258 BFGS: 235 16:12:00 356.928217 50.688132 BFGS: 236 16:12:00 355.477124 50.267857 BFGS: 237 16:12:00 354.014164 49.847150 BFGS: 238 16:12:00 352.538274 49.425726 BFGS: 239 16:12:00 351.048342 49.003293 BFGS: 240 16:12:00 349.543192 48.579551 BFGS: 241 16:12:00 348.021991 48.154291 BFGS: 242 16:12:00 346.483675 47.727271 BFGS: 243 16:12:00 344.926836 47.298201 BFGS: 244 16:12:00 343.349690 46.866657 BFGS: 245 16:12:00 341.750662 46.432297 BFGS: 246 16:12:00 340.128263 45.994850 BFGS: 247 16:12:00 338.480460 45.553877 BFGS: 248 16:12:00 336.805164 45.108948 BFGS: 249 16:12:01 335.100185 44.659639 BFGS: 250 16:12:01 333.363186 44.205519 BFGS: 251 16:12:01 331.591654 43.746293 BFGS: 252 16:12:01 329.783218 43.281492 BFGS: 253 16:12:01 327.934866 42.810620 BFGS: 254 16:12:01 326.043366 42.333198 BFGS: 255 16:12:01 324.105267 41.848783 BFGS: 256 16:12:01 322.117038 41.356986 BFGS: 257 16:12:01 320.074795 40.857394 BFGS: 258 16:12:01 317.974375 40.349627 BFGS: 259 16:12:01 315.811468 39.833434 BFGS: 260 16:12:01 313.581844 39.308535 BFGS: 261 16:12:01 311.281020 38.774756 BFGS: 262 16:12:01 308.904806 38.231858 BFGS: 263 16:12:01 306.449694 37.680112 BFGS: 264 16:12:02 303.912925 37.119988 BFGS: 265 16:12:02 301.292806 36.552075 BFGS: 266 16:12:02 298.589193 35.976927 BFGS: 267 16:12:02 295.803850 35.395127 BFGS: 268 16:12:02 293.150033 34.850235 BFGS: 269 16:12:02 290.620678 34.338602 BFGS: 270 16:12:02 288.203449 33.855764 BFGS: 271 16:12:02 285.886889 33.397552 BFGS: 272 16:12:02 283.660682 32.960368 BFGS: 273 16:12:02 281.514627 32.540993 BFGS: 274 16:12:03 279.439151 32.136329 BFGS: 275 16:12:03 277.426005 31.743049 BFGS: 276 16:12:03 275.468429 31.359133 BFGS: 277 16:12:03 273.559687 30.982655 BFGS: 278 16:12:03 271.694316 30.612667 BFGS: 279 16:12:03 269.867716 30.251244 BFGS: 280 16:12:04 268.075636 29.907780 BFGS: 281 16:12:04 266.314496 29.564130 BFGS: 282 16:12:04 264.581568 29.220206 BFGS: 283 16:12:04 262.874089 28.875890 BFGS: 284 16:12:04 261.189785 28.531448 BFGS: 285 16:12:04 259.527072 28.186809 BFGS: 286 16:12:04 257.884291 27.842000 BFGS: 287 16:12:04 256.260518 27.497268 BFGS: 288 16:12:04 254.654290 27.152692 BFGS: 289 16:12:04 253.064277 26.808364 BFGS: 290 16:12:04 251.489433 26.464330 BFGS: 291 16:12:05 249.928872 26.120852 BFGS: 292 16:12:05 248.382073 25.778205 BFGS: 293 16:12:05 246.848381 25.436568 BFGS: 294 16:12:05 245.327239 25.096128 BFGS: 295 16:12:05 243.818179 24.757075 BFGS: 296 16:12:05 242.320799 24.419657 BFGS: 297 16:12:05 240.834801 24.084053 BFGS: 298 16:12:05 239.359900 23.750419 BFGS: 299 16:12:05 237.896266 23.418827 BFGS: 300 16:12:05 236.443634 23.089407 BFGS: 301 16:12:05 235.001471 22.762691 BFGS: 302 16:12:05 233.569760 22.447220 BFGS: 303 16:12:05 232.148915 22.135559 BFGS: 304 16:12:05 230.738574 21.827319 BFGS: 305 16:12:05 229.338512 21.522685 BFGS: 306 16:12:05 227.948347 21.221539 BFGS: 307 16:12:06 226.567956 20.923928 BFGS: 308 16:12:06 225.197165 20.629899 BFGS: 309 16:12:06 223.835856 20.339496 BFGS: 310 16:12:06 222.484242 20.052703 BFGS: 311 16:12:06 221.142309 19.769686 BFGS: 312 16:12:06 219.809908 19.490508 BFGS: 313 16:12:06 218.486827 19.215145 BFGS: 314 16:12:06 217.172893 18.943576 BFGS: 315 16:12:06 215.867961 18.675780 BFGS: 316 16:12:06 214.571901 18.411738 BFGS: 317 16:12:06 213.284641 18.151449 BFGS: 318 16:12:06 212.006126 17.894906 BFGS: 319 16:12:06 210.736237 17.642079 BFGS: 320 16:12:06 209.474869 17.392934 BFGS: 321 16:12:06 208.221921 17.147438 BFGS: 322 16:12:06 206.977238 16.905550 BFGS: 323 16:12:06 205.740589 16.667319 BFGS: 324 16:12:06 204.511812 16.432602 BFGS: 325 16:12:06 203.290898 16.201364 BFGS: 326 16:12:07 202.078761 15.973798 BFGS: 327 16:12:07 200.875635 15.749932 BFGS: 328 16:12:07 199.681154 15.529755 BFGS: 329 16:12:07 198.495245 15.313249 BFGS: 330 16:12:07 197.317714 15.100199 BFGS: 331 16:12:07 196.148017 14.890463 BFGS: 332 16:12:07 194.985918 14.683999 BFGS: 333 16:12:07 193.831360 14.480754 BFGS: 334 16:12:07 192.684282 14.280680 BFGS: 335 16:12:07 191.544626 14.083723 BFGS: 336 16:12:07 190.412319 13.889833 BFGS: 337 16:12:08 189.287161 13.698928 BFGS: 338 16:12:08 188.169130 13.510964 BFGS: 339 16:12:08 187.058193 13.325895 BFGS: 340 16:12:08 185.954316 13.143676 BFGS: 341 16:12:08 184.857459 12.964258 BFGS: 342 16:12:08 183.767584 12.787595 BFGS: 343 16:12:08 182.684647 12.613640 BFGS: 344 16:12:08 181.608607 12.442345 BFGS: 345 16:12:09 180.539423 12.273664 BFGS: 346 16:12:09 179.477051 12.107551 BFGS: 347 16:12:09 178.421453 11.943960 BFGS: 348 16:12:09 177.372588 11.782847 BFGS: 349 16:12:09 176.330402 11.624034 BFGS: 350 16:12:09 175.294700 11.467435 BFGS: 351 16:12:09 174.265841 11.313292 BFGS: 352 16:12:09 173.243473 11.161511 BFGS: 353 16:12:09 172.227554 11.012048 BFGS: 354 16:12:10 171.218050 10.864860 BFGS: 355 16:12:10 170.214930 10.719905 BFGS: 356 16:12:10 169.218161 10.577142 BFGS: 357 16:12:10 168.227709 10.436531 BFGS: 358 16:12:10 167.243545 10.298032 BFGS: 359 16:12:10 166.265635 10.161605 BFGS: 360 16:12:10 165.293952 10.027212 BFGS: 361 16:12:10 164.328460 9.894816 BFGS: 362 16:12:10 163.369179 9.764403 BFGS: 363 16:12:11 162.416155 9.635966 BFGS: 364 16:12:11 161.469338 9.509463 BFGS: 365 16:12:11 160.528680 9.384855 BFGS: 366 16:12:11 159.594137 9.262104 BFGS: 367 16:12:11 158.665671 9.141172 BFGS: 368 16:12:11 157.743244 9.022024 BFGS: 369 16:12:11 156.826824 8.904625 BFGS: 370 16:12:11 155.918605 8.789321 BFGS: 371 16:12:11 155.018979 8.676204 BFGS: 372 16:12:12 154.127717 8.565049 BFGS: 373 16:12:12 153.244799 8.456126 BFGS: 374 16:12:12 152.369509 8.349042 BFGS: 375 16:12:12 151.501826 8.243782 BFGS: 376 16:12:12 150.641394 8.140092 BFGS: 377 16:12:12 149.787871 8.037953 BFGS: 378 16:12:12 148.941408 7.937491 BFGS: 379 16:12:12 148.102033 7.838680 BFGS: 380 16:12:12 147.269756 7.741489 BFGS: 381 16:12:12 146.444571 7.645889 BFGS: 382 16:12:12 145.626429 7.551927 BFGS: 383 16:12:12 144.814881 7.459574 BFGS: 384 16:12:12 144.009707 7.368992 BFGS: 385 16:12:12 143.210644 7.279776 BFGS: 386 16:12:12 142.417739 7.191967 BFGS: 387 16:12:12 141.631288 7.105731 BFGS: 388 16:12:13 140.851492 7.020962 BFGS: 389 16:12:13 140.078279 6.937569 BFGS: 390 16:12:13 139.311566 6.855241 BFGS: 391 16:12:13 138.551569 6.774258 BFGS: 392 16:12:13 137.798052 6.694599 BFGS: 393 16:12:13 137.050926 6.616230 BFGS: 394 16:12:13 136.310026 6.539118 BFGS: 395 16:12:13 135.575149 6.463230 BFGS: 396 16:12:13 134.846238 6.388536 BFGS: 397 16:12:13 134.123248 6.315012 BFGS: 398 16:12:13 133.406262 6.242643 BFGS: 399 16:12:13 132.695200 6.171401 BFGS: 400 16:12:13 131.989989 6.101258 BFGS: 401 16:12:13 131.290545 6.032036 BFGS: 402 16:12:13 130.597071 5.963813 BFGS: 403 16:12:13 129.909605 5.896652 BFGS: 404 16:12:13 129.228015 5.830524 BFGS: 405 16:12:13 128.552267 5.765409 BFGS: 406 16:12:14 127.882366 5.701291 BFGS: 407 16:12:14 127.218176 5.638141 BFGS: 408 16:12:14 126.559574 5.575932 BFGS: 409 16:12:14 125.906449 5.514641 BFGS: 410 16:12:14 125.258811 5.454252 BFGS: 411 16:12:14 124.616789 5.394778 BFGS: 412 16:12:14 123.980261 5.336191 BFGS: 413 16:12:14 123.349095 5.278467 BFGS: 414 16:12:14 122.723174 5.221581 BFGS: 415 16:12:14 122.102388 5.165511 BFGS: 416 16:12:14 121.486638 5.110235 BFGS: 417 16:12:14 120.875833 5.055733 BFGS: 418 16:12:14 120.269887 5.001985 BFGS: 419 16:12:14 119.668722 4.948972 BFGS: 420 16:12:14 119.072264 4.896676 BFGS: 421 16:12:15 118.480444 4.845081 BFGS: 422 16:12:15 117.893198 4.794170 BFGS: 423 16:12:15 117.310465 4.743928 BFGS: 424 16:12:15 116.732188 4.694338 BFGS: 425 16:12:15 116.158308 4.645387 BFGS: 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65.538049 2.038251 BFGS: 557 16:12:24 65.274460 2.029448 BFGS: 558 16:12:24 65.012142 2.020736 BFGS: 559 16:12:24 64.751049 2.012507 BFGS: 560 16:12:24 64.491067 2.004295 BFGS: 561 16:12:24 64.232200 1.996099 BFGS: 562 16:12:24 63.974453 1.987920 BFGS: 563 16:12:24 63.717827 1.979768 BFGS: 564 16:12:24 63.462341 1.971662 BFGS: 565 16:12:24 63.208055 1.963574 BFGS: 566 16:12:24 62.954965 1.955503 BFGS: 567 16:12:24 62.703069 1.947450 BFGS: 568 16:12:24 62.452363 1.939414 BFGS: 569 16:12:24 62.202844 1.931395 BFGS: 570 16:12:24 61.954508 1.923393 BFGS: 571 16:12:24 61.707351 1.915407 BFGS: 572 16:12:24 61.461371 1.907438 BFGS: 573 16:12:24 61.216562 1.899484 BFGS: 574 16:12:24 60.972921 1.891546 BFGS: 575 16:12:24 60.730445 1.883624 BFGS: 576 16:12:24 60.489127 1.875717 BFGS: 577 16:12:24 60.248966 1.867826 BFGS: 578 16:12:25 60.009955 1.859949 BFGS: 579 16:12:25 59.772091 1.852086 BFGS: 580 16:12:25 59.535370 1.844238 BFGS: 581 16:12:25 59.299786 1.836404 BFGS: 582 16:12:25 59.065335 1.828584 BFGS: 583 16:12:25 58.832012 1.820777 BFGS: 584 16:12:25 58.599814 1.812984 BFGS: 585 16:12:25 58.368734 1.805204 BFGS: 586 16:12:25 58.138769 1.797437 BFGS: 587 16:12:25 57.909914 1.789683 BFGS: 588 16:12:25 57.682163 1.781972 BFGS: 589 16:12:25 57.455491 1.774325 BFGS: 590 16:12:25 57.229865 1.766688 BFGS: 591 16:12:25 57.005283 1.759061 BFGS: 592 16:12:25 56.781744 1.751443 BFGS: 593 16:12:25 56.559246 1.743836 BFGS: 594 16:12:25 56.337785 1.736238 BFGS: 595 16:12:25 56.117359 1.728650 BFGS: 596 16:12:25 55.897966 1.721071 BFGS: 597 16:12:25 55.679604 1.713502 BFGS: 598 16:12:25 55.462257 1.705954 BFGS: 599 16:12:25 55.245889 1.698414 BFGS: 600 16:12:25 55.030498 1.690882 BFGS: 601 16:12:25 54.816081 1.683358 BFGS: 602 16:12:26 54.602638 1.675841 BFGS: 603 16:12:26 54.390167 1.668333 BFGS: 604 16:12:26 54.178664 1.660831 BFGS: 605 16:12:26 53.968130 1.653338 BFGS: 606 16:12:26 53.758560 1.645851 BFGS: 607 16:12:26 53.549953 1.638372 BFGS: 608 16:12:26 53.342307 1.630899 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BFGS: 714 16:12:32 35.808641 1.284586 BFGS: 715 16:12:32 35.674521 1.283664 BFGS: 716 16:12:32 35.541293 1.282750 BFGS: 717 16:12:32 35.408952 1.281842 BFGS: 718 16:12:32 35.277492 1.280942 BFGS: 719 16:12:32 35.146901 1.280047 BFGS: 720 16:12:32 35.017168 1.279158 BFGS: 721 16:12:32 34.888289 1.278274 BFGS: 722 16:12:32 34.760259 1.277393 BFGS: 723 16:12:32 34.633074 1.276517 BFGS: 724 16:12:32 34.506729 1.275643 BFGS: 725 16:12:32 34.381219 1.274773 BFGS: 726 16:12:32 34.256540 1.273904 BFGS: 727 16:12:32 34.132687 1.273037 BFGS: 728 16:12:33 34.009656 1.272170 BFGS: 729 16:12:33 33.887433 1.271563 BFGS: 730 16:12:33 33.766022 1.271006 BFGS: 731 16:12:33 33.645421 1.270451 BFGS: 732 16:12:33 33.525604 1.269897 BFGS: 733 16:12:33 33.406527 1.269344 BFGS: 734 16:12:33 33.288186 1.268792 BFGS: 735 16:12:33 33.170574 1.268240 BFGS: 736 16:12:33 33.053688 1.267688 BFGS: 737 16:12:33 32.937521 1.267135 BFGS: 738 16:12:33 32.822069 1.266580 BFGS: 739 16:12:33 32.707328 1.266024 BFGS: 740 16:12:33 32.593292 1.265465 BFGS: 741 16:12:33 32.479957 1.264904 BFGS: 742 16:12:33 32.367317 1.264339 BFGS: 743 16:12:33 32.255369 1.263770 BFGS: 744 16:12:33 32.144099 1.263196 BFGS: 745 16:12:33 32.033462 1.262650 BFGS: 746 16:12:33 31.923466 1.262104 BFGS: 747 16:12:33 31.814106 1.261487 BFGS: 748 16:12:33 31.705353 1.260866 BFGS: 749 16:12:33 31.597203 1.260239 BFGS: 750 16:12:33 31.489652 1.259606 BFGS: 751 16:12:33 31.382694 1.258967 BFGS: 752 16:12:33 31.276327 1.258322 BFGS: 753 16:12:33 31.170546 1.257670 BFGS: 754 16:12:33 31.065345 1.257010 BFGS: 755 16:12:33 30.960723 1.256343 BFGS: 756 16:12:34 30.856673 1.255668 BFGS: 757 16:12:34 30.753192 1.254985 BFGS: 758 16:12:34 30.650277 1.254293 BFGS: 759 16:12:34 30.547922 1.253592 BFGS: 760 16:12:34 30.446122 1.252842 BFGS: 761 16:12:34 30.344859 1.252058 BFGS: 762 16:12:34 30.244124 1.251316 BFGS: 763 16:12:34 30.143903 1.250941 BFGS: 764 16:12:34 30.044172 1.250555 BFGS: 765 16:12:34 29.944930 1.250160 BFGS: 766 16:12:34 29.846171 1.249754 BFGS: 767 16:12:34 29.747895 1.249338 BFGS: 768 16:12:34 29.650096 1.248911 BFGS: 769 16:12:34 29.552773 1.248473 BFGS: 770 16:12:34 29.455922 1.248023 BFGS: 771 16:12:34 29.359541 1.247562 BFGS: 772 16:12:34 29.263625 1.247051 BFGS: 773 16:12:34 29.168134 1.246406 BFGS: 774 16:12:34 29.073026 1.245934 BFGS: 775 16:12:34 28.978307 1.245450 BFGS: 776 16:12:34 28.883974 1.244955 BFGS: 777 16:12:34 28.790026 1.244448 BFGS: 778 16:12:34 28.696460 1.243929 BFGS: 779 16:12:34 28.603274 1.243399 BFGS: 780 16:12:34 28.510467 1.242856 BFGS: 781 16:12:34 28.418038 1.242300 BFGS: 782 16:12:34 28.325983 1.241732 BFGS: 783 16:12:34 28.234303 1.241151 BFGS: 784 16:12:34 28.142995 1.240557 BFGS: 785 16:12:34 28.052056 1.239949 BFGS: 786 16:12:34 27.961470 1.239328 BFGS: 787 16:12:34 27.871228 1.238693 BFGS: 788 16:12:34 27.781329 1.238044 BFGS: 789 16:12:34 27.691773 1.237380 BFGS: 790 16:12:34 27.602558 1.236703 BFGS: 791 16:12:34 27.513683 1.236010 BFGS: 792 16:12:34 27.425136 1.235304 BFGS: 793 16:12:34 27.336900 1.234583 BFGS: 794 16:12:34 27.248975 1.233849 BFGS: 795 16:12:34 27.161360 1.233101 BFGS: 796 16:12:34 27.074056 1.232339 BFGS: 797 16:12:34 26.987061 1.231563 BFGS: 798 16:12:34 26.900377 1.230773 BFGS: 799 16:12:34 26.814003 1.229969 BFGS: 800 16:12:34 26.727939 1.229150 BFGS: 801 16:12:34 26.642185 1.228316 BFGS: 802 16:12:34 26.556741 1.227468 BFGS: 803 16:12:34 26.471609 1.226605 BFGS: 804 16:12:34 26.386786 1.225728 BFGS: 805 16:12:34 26.302275 1.224835 BFGS: 806 16:12:34 26.218075 1.223928 BFGS: 807 16:12:34 26.134186 1.223006 BFGS: 808 16:12:34 26.050610 1.222069 BFGS: 809 16:12:34 25.967346 1.221116 BFGS: 810 16:12:34 25.884394 1.220149 BFGS: 811 16:12:34 25.801756 1.219166 BFGS: 812 16:12:34 25.719431 1.218168 BFGS: 813 16:12:35 25.637420 1.217155 BFGS: 814 16:12:35 25.555724 1.216126 BFGS: 815 16:12:35 25.474343 1.215083 BFGS: 816 16:12:35 25.393278 1.214023 BFGS: 817 16:12:35 25.312529 1.212949 BFGS: 818 16:12:35 25.232097 1.211859 BFGS: 819 16:12:35 25.151983 1.210754 BFGS: 820 16:12:35 25.072186 1.209633 BFGS: 821 16:12:35 24.992708 1.208497 BFGS: 822 16:12:35 24.913550 1.207346 BFGS: 823 16:12:35 24.834700 1.205873 BFGS: 824 16:12:35 24.756165 1.204344 BFGS: 825 16:12:35 24.677948 1.202803 BFGS: 826 16:12:35 24.600046 1.201251 BFGS: 827 16:12:35 24.522462 1.199687 BFGS: 828 16:12:35 24.445192 1.198112 BFGS: 829 16:12:35 24.368239 1.196525 BFGS: 830 16:12:35 24.291601 1.194927 BFGS: 831 16:12:35 24.215278 1.193317 BFGS: 832 16:12:35 24.139269 1.191696 BFGS: 833 16:12:35 24.063575 1.190064 BFGS: 834 16:12:35 23.988194 1.188421 BFGS: 835 16:12:35 23.913128 1.186766 BFGS: 836 16:12:35 23.838375 1.185100 BFGS: 837 16:12:35 23.763936 1.183423 BFGS: 838 16:12:35 23.689809 1.181735 BFGS: 839 16:12:35 23.615996 1.180036 BFGS: 840 16:12:35 23.542495 1.178326 BFGS: 841 16:12:35 23.469307 1.176605 BFGS: 842 16:12:35 23.396429 1.174851 BFGS: 843 16:12:35 23.323851 1.173062 BFGS: 844 16:12:35 23.251571 1.171263 BFGS: 845 16:12:35 23.179589 1.169454 BFGS: 846 16:12:35 23.107906 1.167635 BFGS: 847 16:12:35 23.036521 1.165807 BFGS: 848 16:12:35 22.965435 1.163969 BFGS: 849 16:12:35 22.894648 1.162122 BFGS: 850 16:12:35 22.824159 1.160265 BFGS: 851 16:12:35 22.753968 1.158399 BFGS: 852 16:12:35 22.684066 1.156523 BFGS: 853 16:12:35 22.614457 1.154639 BFGS: 854 16:12:35 22.545132 1.152747 BFGS: 855 16:12:35 22.476083 1.150839 BFGS: 856 16:12:35 22.407293 1.148905 BFGS: 857 16:12:35 22.338744 1.147063 BFGS: 858 16:12:35 22.270436 1.145692 BFGS: 859 16:12:35 22.202370 1.144309 BFGS: 860 16:12:35 22.134546 1.142913 BFGS: 861 16:12:35 22.066963 1.141503 BFGS: 862 16:12:35 21.999623 1.140081 BFGS: 863 16:12:35 21.932526 1.138646 BFGS: 864 16:12:35 21.865671 1.137197 BFGS: 865 16:12:35 21.799059 1.135736 BFGS: 866 16:12:35 21.732690 1.134262 BFGS: 867 16:12:35 21.666563 1.132775 BFGS: 868 16:12:35 21.600680 1.131275 BFGS: 869 16:12:35 21.535040 1.129762 BFGS: 870 16:12:35 21.469643 1.128236 BFGS: 871 16:12:35 21.404490 1.126698 BFGS: 872 16:12:35 21.339580 1.125146 BFGS: 873 16:12:35 21.274914 1.123582 BFGS: 874 16:12:35 21.210491 1.122005 BFGS: 875 16:12:35 21.146311 1.120416 BFGS: 876 16:12:35 21.082371 1.118845 BFGS: 877 16:12:35 21.018654 1.117280 BFGS: 878 16:12:35 20.955160 1.115713 BFGS: 879 16:12:35 20.891889 1.114132 BFGS: 880 16:12:35 20.828841 1.112539 BFGS: 881 16:12:35 20.766016 1.110933 BFGS: 882 16:12:35 20.703415 1.109314 BFGS: 883 16:12:35 20.641038 1.107682 BFGS: 884 16:12:35 20.578884 1.106038 BFGS: 885 16:12:35 20.516955 1.104380 BFGS: 886 16:12:35 20.455249 1.102711 BFGS: 887 16:12:35 20.393767 1.101029 BFGS: 888 16:12:35 20.332510 1.099335 BFGS: 889 16:12:36 20.271479 1.097630 BFGS: 890 16:12:36 20.210672 1.095912 BFGS: 891 16:12:36 20.150090 1.094183 BFGS: 892 16:12:36 20.089732 1.092442 BFGS: 893 16:12:36 20.029599 1.090690 BFGS: 894 16:12:36 19.969689 1.088926 BFGS: 895 16:12:36 19.910004 1.087151 BFGS: 896 16:12:36 19.850542 1.085364 BFGS: 897 16:12:36 19.791301 1.083587 BFGS: 898 16:12:36 19.732276 1.081804 BFGS: 899 16:12:36 19.673466 1.080011 BFGS: 900 16:12:36 19.614872 1.078207 BFGS: 901 16:12:36 19.556493 1.076393 BFGS: 902 16:12:36 19.498328 1.074569 BFGS: 903 16:12:36 19.440364 1.072735 BFGS: 904 16:12:36 19.382592 1.070891 BFGS: 905 16:12:36 19.325012 1.069037 BFGS: 906 16:12:36 19.267625 1.067174 BFGS: 907 16:12:36 19.210429 1.065302 BFGS: 908 16:12:36 19.153427 1.063420 BFGS: 909 16:12:36 19.096618 1.061529 BFGS: 910 16:12:36 19.039996 1.059629 BFGS: 911 16:12:36 18.983541 1.057721 BFGS: 912 16:12:36 18.927253 1.055805 BFGS: 913 16:12:36 18.871133 1.053882 BFGS: 914 16:12:36 18.815181 1.051952 BFGS: 915 16:12:36 18.759396 1.050014 BFGS: 916 16:12:36 18.703780 1.048069 BFGS: 917 16:12:36 18.648331 1.046117 BFGS: 918 16:12:36 18.593050 1.044157 BFGS: 919 16:12:36 18.537938 1.042192 BFGS: 920 16:12:36 18.482994 1.040219 BFGS: 921 16:12:36 18.428218 1.038239 BFGS: 922 16:12:36 18.373610 1.036254 BFGS: 923 16:12:36 18.319162 1.034262 BFGS: 924 16:12:36 18.264869 1.032265 BFGS: 925 16:12:36 18.210732 1.030262 BFGS: 926 16:12:36 18.156751 1.028254 BFGS: 927 16:12:36 18.102926 1.026242 BFGS: 928 16:12:36 18.049257 1.024224 BFGS: 929 16:12:36 17.995744 1.022201 BFGS: 930 16:12:36 17.942388 1.020174 BFGS: 931 16:12:36 17.889187 1.018142 BFGS: 932 16:12:36 17.836143 1.016105 BFGS: 933 16:12:36 17.783255 1.014064 BFGS: 934 16:12:36 17.730524 1.012018 BFGS: 935 16:12:36 17.677948 1.009968 BFGS: 936 16:12:36 17.625530 1.007914 BFGS: 937 16:12:36 17.573267 1.005855 BFGS: 938 16:12:36 17.521161 1.003793 BFGS: 939 16:12:36 17.469211 1.001726 BFGS: 940 16:12:36 17.417412 0.999656 BFGS: 941 16:12:36 17.365756 0.997582 BFGS: 942 16:12:36 17.314245 0.995505 BFGS: 943 16:12:36 17.262878 0.993424 BFGS: 944 16:12:36 17.211654 0.991341 BFGS: 945 16:12:36 17.160574 0.989254 BFGS: 946 16:12:36 17.109639 0.987163 BFGS: 947 16:12:36 17.058847 0.985070 BFGS: 948 16:12:36 17.008199 0.982973 BFGS: 949 16:12:36 16.957695 0.980874 BFGS: 950 16:12:36 16.907336 0.978771 BFGS: 951 16:12:36 16.857120 0.976666 BFGS: 952 16:12:36 16.807049 0.974558 BFGS: 953 16:12:36 16.757118 0.972563 BFGS: 954 16:12:36 16.707312 0.970614 BFGS: 955 16:12:36 16.657628 0.968663 BFGS: 956 16:12:36 16.608067 0.966710 BFGS: 957 16:12:36 16.558629 0.964754 BFGS: 958 16:12:36 16.509313 0.962796 BFGS: 959 16:12:36 16.460120 0.960835 BFGS: 960 16:12:36 16.411051 0.958872 BFGS: 961 16:12:36 16.362104 0.956907 BFGS: 962 16:12:36 16.313282 0.954939 BFGS: 963 16:12:36 16.264582 0.952969 BFGS: 964 16:12:36 16.216007 0.950998 BFGS: 965 16:12:36 16.167556 0.949024 BFGS: 966 16:12:36 16.119228 0.947048 BFGS: 967 16:12:36 16.071025 0.945070 BFGS: 968 16:12:36 16.022946 0.943090 BFGS: 969 16:12:36 15.974988 0.940843 BFGS: 970 16:12:37 15.927143 0.938499 BFGS: 971 16:12:37 15.879412 0.936153 BFGS: 972 16:12:37 15.831794 0.933805 BFGS: 973 16:12:37 15.784291 0.931457 BFGS: 974 16:12:37 15.736902 0.929106 BFGS: 975 16:12:37 15.689628 0.926755 BFGS: 976 16:12:37 15.642470 0.924403 BFGS: 977 16:12:37 15.595428 0.922049 BFGS: 978 16:12:37 15.548502 0.919695 BFGS: 979 16:12:37 15.501693 0.917340 BFGS: 980 16:12:37 15.455000 0.914984 BFGS: 981 16:12:37 15.408422 0.912817 BFGS: 982 16:12:37 15.361928 0.910954 BFGS: 983 16:12:37 15.315523 0.909091 BFGS: 984 16:12:37 15.269207 0.907228 BFGS: 985 16:12:37 15.222981 0.905365 BFGS: 986 16:12:37 15.176845 0.903503 BFGS: 987 16:12:37 15.130800 0.901642 BFGS: 988 16:12:37 15.084845 0.899781 BFGS: 989 16:12:37 15.038983 0.897920 BFGS: 990 16:12:37 14.993213 0.896061 BFGS: 991 16:12:37 14.947535 0.894202 BFGS: 992 16:12:37 14.901951 0.892344 BFGS: 993 16:12:37 14.856460 0.890487 BFGS: 994 16:12:37 14.811063 0.888631 BFGS: 995 16:12:37 14.765761 0.886776 BFGS: 996 16:12:37 14.720553 0.884922 BFGS: 997 16:12:37 14.675440 0.883069 BFGS: 998 16:12:37 14.630424 0.881218 BFGS: 999 16:12:37 14.585503 0.879367 BFGS: 1000 16:12:37 14.540678 0.877518 BFGS: 1001 16:12:37 14.495950 0.875671 BFGS: 1002 16:12:37 14.451319 0.873824 BFGS: 1003 16:12:37 14.406785 0.871979 BFGS: 1004 16:12:37 14.362349 0.870136 BFGS: 1005 16:12:37 14.318011 0.868294 BFGS: 1006 16:12:37 14.273771 0.866453 BFGS: 1007 16:12:37 14.229629 0.864614 BFGS: 1008 16:12:37 14.185586 0.862777 BFGS: 1009 16:12:37 14.141642 0.860941 BFGS: 1010 16:12:37 14.097797 0.859107 BFGS: 1011 16:12:37 14.054051 0.857275 BFGS: 1012 16:12:37 14.010405 0.855444 BFGS: 1013 16:12:37 13.966859 0.853615 BFGS: 1014 16:12:37 13.923413 0.851788 BFGS: 1015 16:12:37 13.880067 0.849963 BFGS: 1016 16:12:37 13.836821 0.848139 BFGS: 1017 16:12:37 13.793676 0.846317 BFGS: 1018 16:12:37 13.750631 0.844497 BFGS: 1019 16:12:37 13.707688 0.842679 BFGS: 1020 16:12:37 13.664845 0.840863 BFGS: 1021 16:12:37 13.622103 0.839049 BFGS: 1022 16:12:37 13.579463 0.837236 BFGS: 1023 16:12:37 13.536924 0.835426 BFGS: 1024 16:12:37 13.494487 0.833617 BFGS: 1025 16:12:37 13.452151 0.831810 BFGS: 1026 16:12:37 13.409917 0.830006 BFGS: 1027 16:12:37 13.367784 0.828203 BFGS: 1028 16:12:37 13.325754 0.826402 BFGS: 1029 16:12:37 13.283825 0.824603 BFGS: 1030 16:12:37 13.241999 0.822807 BFGS: 1031 16:12:37 13.200274 0.821012 BFGS: 1032 16:12:37 13.158652 0.819219 BFGS: 1033 16:12:37 13.117133 0.817428 BFGS: 1034 16:12:37 13.075715 0.815639 BFGS: 1035 16:12:37 13.034400 0.813853 BFGS: 1036 16:12:38 12.993187 0.812068 BFGS: 1037 16:12:38 12.952077 0.810285 BFGS: 1038 16:12:38 12.911070 0.808504 BFGS: 1039 16:12:38 12.870165 0.806726 BFGS: 1040 16:12:38 12.829362 0.804949 BFGS: 1041 16:12:38 12.788663 0.803174 BFGS: 1042 16:12:38 12.748066 0.801402 BFGS: 1043 16:12:38 12.707572 0.799631 BFGS: 1044 16:12:38 12.667180 0.797862 BFGS: 1045 16:12:38 12.626892 0.796096 BFGS: 1046 16:12:38 12.586706 0.794331 BFGS: 1047 16:12:38 12.546623 0.792569 BFGS: 1048 16:12:38 12.506643 0.790808 BFGS: 1049 16:12:38 12.466765 0.789049 BFGS: 1050 16:12:38 12.426991 0.787293 BFGS: 1051 16:12:38 12.387320 0.785538 BFGS: 1052 16:12:38 12.347732 0.783785 BFGS: 1053 16:12:38 12.308221 0.782034 BFGS: 1054 16:12:38 12.268787 0.780284 BFGS: 1055 16:12:38 12.229429 0.778535 BFGS: 1056 16:12:38 12.190149 0.776787 BFGS: 1057 16:12:38 12.150947 0.775041 BFGS: 1058 16:12:38 12.111822 0.773296 BFGS: 1059 16:12:38 12.072776 0.771553 BFGS: 1060 16:12:38 12.033809 0.769811 BFGS: 1061 16:12:38 11.994919 0.768070 BFGS: 1062 16:12:38 11.956109 0.766331 BFGS: 1063 16:12:38 11.917379 0.764593 BFGS: 1064 16:12:38 11.878727 0.762857 BFGS: 1065 16:12:38 11.840155 0.761122 BFGS: 1066 16:12:38 11.801663 0.759389 BFGS: 1067 16:12:38 11.763251 0.757657 BFGS: 1068 16:12:38 11.724920 0.755926 BFGS: 1069 16:12:38 11.686669 0.754197 BFGS: 1070 16:12:38 11.648498 0.752470 BFGS: 1071 16:12:38 11.610408 0.750709 BFGS: 1072 16:12:38 11.572379 0.748871 BFGS: 1073 16:12:38 11.534402 0.747037 BFGS: 1074 16:12:38 11.496477 0.745206 BFGS: 1075 16:12:38 11.458604 0.743377 BFGS: 1076 16:12:38 11.420783 0.741552 BFGS: 1077 16:12:38 11.383015 0.739730 BFGS: 1078 16:12:38 11.345301 0.737911 BFGS: 1079 16:12:38 11.307640 0.736095 BFGS: 1080 16:12:38 11.270033 0.734282 BFGS: 1081 16:12:38 11.232480 0.732472 BFGS: 1082 16:12:38 11.194981 0.730666 BFGS: 1083 16:12:38 11.157537 0.728863 BFGS: 1084 16:12:38 11.120148 0.727063 BFGS: 1085 16:12:38 11.082815 0.725266 BFGS: 1086 16:12:39 11.045537 0.723473 BFGS: 1087 16:12:39 11.008315 0.721683 BFGS: 1088 16:12:39 10.971149 0.719896 BFGS: 1089 16:12:39 10.934040 0.718112 BFGS: 1090 16:12:39 10.896987 0.716331 BFGS: 1091 16:12:39 10.859990 0.714374 BFGS: 1092 16:12:39 10.823046 0.712223 BFGS: 1093 16:12:39 10.786158 0.710077 BFGS: 1094 16:12:39 10.749326 0.707936 BFGS: 1095 16:12:39 10.712551 0.705800 BFGS: 1096 16:12:39 10.675833 0.703669 BFGS: 1097 16:12:39 10.639172 0.701543 BFGS: 1098 16:12:39 10.602567 0.699423 BFGS: 1099 16:12:39 10.566020 0.697307 BFGS: 1100 16:12:39 10.529529 0.695197 BFGS: 1101 16:12:39 10.493096 0.693091 BFGS: 1102 16:12:39 10.456720 0.690991 BFGS: 1103 16:12:39 10.420401 0.688895 BFGS: 1104 16:12:39 10.384139 0.686805 BFGS: 1105 16:12:39 10.347935 0.684719 BFGS: 1106 16:12:39 10.311788 0.682638 BFGS: 1107 16:12:39 10.275698 0.680562 BFGS: 1108 16:12:39 10.239667 0.678491 BFGS: 1109 16:12:39 10.203693 0.676425 BFGS: 1110 16:12:39 10.167777 0.674363 BFGS: 1111 16:12:39 10.131918 0.672307 BFGS: 1112 16:12:39 10.096118 0.670255 BFGS: 1113 16:12:39 10.060375 0.668207 BFGS: 1114 16:12:39 10.024691 0.666165 BFGS: 1115 16:12:39 9.989064 0.664127 BFGS: 1116 16:12:39 9.953496 0.662093 BFGS: 1117 16:12:39 9.917986 0.660065 BFGS: 1118 16:12:39 9.882535 0.658040 BFGS: 1119 16:12:39 9.847142 0.656021 BFGS: 1120 16:12:39 9.811807 0.654006 BFGS: 1121 16:12:39 9.776532 0.651995 BFGS: 1122 16:12:39 9.741314 0.649990 BFGS: 1123 16:12:39 9.706156 0.647988 BFGS: 1124 16:12:39 9.671056 0.645991 BFGS: 1125 16:12:39 9.636015 0.643999 BFGS: 1126 16:12:39 9.601033 0.642010 BFGS: 1127 16:12:39 9.566111 0.640027 BFGS: 1128 16:12:39 9.531247 0.638047 BFGS: 1129 16:12:39 9.496443 0.636072 BFGS: 1130 16:12:39 9.461697 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16:12:51 0.324723 0.145071 BFGS: 1814 16:12:51 0.323875 0.144413 BFGS: 1815 16:12:51 0.323029 0.143743 BFGS: 1816 16:12:51 0.322186 0.143063 BFGS: 1817 16:12:51 0.321347 0.142372 BFGS: 1818 16:12:51 0.320510 0.141672 BFGS: 1819 16:12:51 0.319676 0.140962 BFGS: 1820 16:12:51 0.318846 0.140242 BFGS: 1821 16:12:51 0.318018 0.139514 BFGS: 1822 16:12:51 0.317194 0.138776 BFGS: 1823 16:12:51 0.316374 0.138030 BFGS: 1824 16:12:51 0.315557 0.137276 BFGS: 1825 16:12:51 0.314744 0.136513 BFGS: 1826 16:12:51 0.313934 0.135743 BFGS: 1827 16:12:51 0.313129 0.134964 BFGS: 1828 16:12:51 0.312327 0.134179 BFGS: 1829 16:12:51 0.311529 0.133385 BFGS: 1830 16:12:51 0.310736 0.132585 BFGS: 1831 16:12:51 0.309947 0.131777 BFGS: 1832 16:12:51 0.309163 0.130963 BFGS: 1833 16:12:51 0.308383 0.130141 BFGS: 1834 16:12:51 0.307608 0.129313 BFGS: 1835 16:12:51 0.306838 0.128479 BFGS: 1836 16:12:51 0.306072 0.127638 BFGS: 1837 16:12:51 0.305312 0.126791 BFGS: 1838 16:12:51 0.304557 0.125938 BFGS: 1839 16:12:52 0.303808 0.125078 BFGS: 1840 16:12:52 0.303064 0.124213 BFGS: 1841 16:12:52 0.302325 0.123342 BFGS: 1842 16:12:52 0.301592 0.122465 BFGS: 1843 16:12:52 0.300866 0.121583 BFGS: 1844 16:12:52 0.300145 0.120695 BFGS: 1845 16:12:52 0.299430 0.119802 BFGS: 1846 16:12:52 0.298722 0.118904 BFGS: 1847 16:12:52 0.298020 0.118000 BFGS: 1848 16:12:52 0.297324 0.117091 BFGS: 1849 16:12:52 0.296635 0.116177 BFGS: 1850 16:12:52 0.295953 0.115258 BFGS: 1851 16:12:52 0.295277 0.114334 BFGS: 1852 16:12:52 0.294608 0.113406 BFGS: 1853 16:12:52 0.293947 0.112472 BFGS: 1854 16:12:52 0.293292 0.111534 BFGS: 1855 16:12:52 0.292645 0.110591 BFGS: 1856 16:12:52 0.292005 0.109644 BFGS: 1857 16:12:52 0.291373 0.108691 BFGS: 1858 16:12:52 0.290747 0.107735 BFGS: 1859 16:12:52 0.290130 0.106773 BFGS: 1860 16:12:52 0.289520 0.105807 BFGS: 1861 16:12:52 0.288917 0.104836 BFGS: 1862 16:12:52 0.288322 0.103861 BFGS: 1863 16:12:52 0.287734 0.102881 BFGS: 1864 16:12:52 0.287154 0.101896 BFGS: 1865 16:12:52 0.286582 0.100906 BFGS: 1866 16:12:52 0.286017 0.099911 BFGS: 1867 16:12:52 0.285459 0.098911 BFGS: 1868 16:12:52 0.284909 0.097905 BFGS: 1869 16:12:52 0.284366 0.096894 BFGS: 1870 16:12:52 0.283829 0.095877 BFGS: 1871 16:12:52 0.283299 0.094853 BFGS: 1872 16:12:52 0.282776 0.093823 BFGS: 1873 16:12:52 0.282258 0.092785 BFGS: 1874 16:12:52 0.281746 0.091740 BFGS: 1875 16:12:52 0.281236 0.091962 BFGS: 1876 16:12:52 0.280728 0.092236 BFGS: 1877 16:12:52 0.280231 0.092496 BFGS: 1878 16:12:52 0.279745 0.092741 BFGS: 1879 16:12:52 0.279270 0.092972 BFGS: 1880 16:12:52 0.278804 0.093192 BFGS: 1881 16:12:52 0.278348 0.093401 BFGS: 1882 16:12:52 0.277900 0.093599 BFGS: 1883 16:12:52 0.277461 0.093787 BFGS: 1884 16:12:52 0.277031 0.093966 BFGS: 1885 16:12:52 0.276608 0.094136 BFGS: 1886 16:12:52 0.276193 0.094297 BFGS: 1887 16:12:52 0.275786 0.094451 BFGS: 1888 16:12:52 0.275386 0.094598 BFGS: 1889 16:12:52 0.274992 0.094737 BFGS: 1890 16:12:52 0.274606 0.094870 BFGS: 1891 16:12:52 0.274226 0.094996 BFGS: 1892 16:12:52 0.273852 0.095116 BFGS: 1893 16:12:52 0.273485 0.095231 BFGS: 1894 16:12:52 0.273123 0.095339 BFGS: 1895 16:12:52 0.272767 0.095442 BFGS: 1896 16:12:52 0.272417 0.095540 BFGS: 1897 16:12:52 0.272072 0.095633 BFGS: 1898 16:12:52 0.271731 0.095721 BFGS: 1899 16:12:52 0.271396 0.095804 BFGS: 1900 16:12:52 0.271065 0.095883 BFGS: 1901 16:12:52 0.270737 0.095957 BFGS: 1902 16:12:52 0.270414 0.096027 BFGS: 1903 16:12:52 0.270094 0.096093 BFGS: 1904 16:12:52 0.269777 0.096155 BFGS: 1905 16:12:52 0.269462 0.096213 BFGS: 1906 16:12:52 0.269149 0.096267 BFGS: 1907 16:12:52 0.268837 0.096318 BFGS: 1908 16:12:52 0.268525 0.096365 BFGS: 1909 16:12:52 0.268213 0.096409 BFGS: 1910 16:12:52 0.267899 0.096450 BFGS: 1911 16:12:52 0.267583 0.096488 BFGS: 1912 16:12:52 0.267262 0.096523 BFGS: 1913 16:12:52 0.266934 0.096555 BFGS: 1914 16:12:52 0.266599 0.096585 BFGS: 1915 16:12:52 0.266253 0.096612 BFGS: 1916 16:12:52 0.265892 0.096637 BFGS: 1917 16:12:52 0.265514 0.096661 BFGS: 1918 16:12:52 0.265114 0.096684 BFGS: 1919 16:12:52 0.264685 0.096705 BFGS: 1920 16:12:52 0.264220 0.096726 BFGS: 1921 16:12:52 0.263710 0.096748 BFGS: 1922 16:12:52 0.263141 0.096772 BFGS: 1923 16:12:52 0.262498 0.096799 BFGS: 1924 16:12:52 0.261757 0.096831 BFGS: 1925 16:12:52 0.260887 0.096871 BFGS: 1926 16:12:52 0.259840 0.096923 BFGS: 1927 16:12:52 0.258543 0.096995 BFGS: 1928 16:12:52 0.256873 0.097098 BFGS: 1929 16:12:52 0.254596 0.097255 BFGS: 1930 16:12:52 0.251086 0.097520 BFGS: 1931 16:12:52 0.246647 0.097866 BFGS: 1932 16:12:52 0.235294 0.098422 BFGS: 1933 16:12:52 0.217254 0.098733 BFGS: 1934 16:12:52 0.196208 0.098320 BFGS: 1935 16:12:52 0.174132 0.093123 BFGS: 1936 16:12:52 0.159677 0.083942 BFGS: 1937 16:12:52 0.151854 0.077663 BFGS: 1938 16:12:52 0.145730 0.075361 BFGS: 1939 16:12:52 0.139917 0.074963 BFGS: 1940 16:12:52 0.134286 0.075290 BFGS: 1941 16:12:52 0.128890 0.075920 BFGS: 1942 16:12:52 0.123692 0.076661 BFGS: 1943 16:12:52 0.118609 0.077428 BFGS: 1944 16:12:52 0.113484 0.078292 BFGS: 1945 16:12:52 0.108257 0.079191 BFGS: 1946 16:12:52 0.102878 0.080065 BFGS: 1947 16:12:52 0.097318 0.080856 BFGS: 1948 16:12:52 0.092624 0.081427 BFGS: 1949 16:12:52 0.088008 0.080331 BFGS: 1950 16:12:52 0.083621 0.078580 BFGS: 1951 16:12:52 0.079887 0.076826 BFGS: 1952 16:12:52 0.076943 0.075324 BFGS: 1953 16:12:52 0.074700 0.074097 BFGS: 1954 16:12:52 0.072984 0.073087 BFGS: 1955 16:12:52 0.071628 0.072224 BFGS: 1956 16:12:52 0.070502 0.071456 BFGS: 1957 16:12:52 0.069518 0.070745 BFGS: 1958 16:12:52 0.068618 0.070066 BFGS: 1959 16:12:52 0.067763 0.069403 BFGS: 1960 16:12:52 0.066932 0.068745 BFGS: 1961 16:12:52 0.066112 0.068087 BFGS: 1962 16:12:52 0.065295 0.067424 BFGS: 1963 16:12:52 0.064475 0.066754 BFGS: 1964 16:12:53 0.063652 0.066077 BFGS: 1965 16:12:53 0.062823 0.065390 BFGS: 1966 16:12:53 0.061988 0.064693 BFGS: 1967 16:12:53 0.061146 0.063987 BFGS: 1968 16:12:53 0.060298 0.063271 BFGS: 1969 16:12:53 0.059444 0.062545 BFGS: 1970 16:12:53 0.058583 0.061809 BFGS: 1971 16:12:53 0.057717 0.061063 BFGS: 1972 16:12:53 0.056845 0.060307 BFGS: 1973 16:12:53 0.055969 0.059541 BFGS: 1974 16:12:53 0.055088 0.058765 BFGS: 1975 16:12:53 0.054203 0.057979 BFGS: 1976 16:12:53 0.053314 0.057184 BFGS: 1977 16:12:53 0.052422 0.056378 BFGS: 1978 16:12:53 0.051527 0.055563 BFGS: 1979 16:12:53 0.050630 0.054738 BFGS: 1980 16:12:53 0.049730 0.053903 BFGS: 1981 16:12:53 0.048829 0.053058 BFGS: 1982 16:12:53 0.047927 0.052204 BFGS: 1983 16:12:53 0.047024 0.051339 BFGS: 1984 16:12:53 0.046121 0.050465 BFGS: 1985 16:12:53 0.045219 0.049581 BFGS: 1986 16:12:53 0.044317 0.048688 BFGS: 1987 16:12:53 0.043417 0.047784 BFGS: 1988 16:12:53 0.042518 0.046871 BFGS: 1989 16:12:53 0.041622 0.045948 BFGS: 1990 16:12:53 0.040728 0.045016 BFGS: 1991 16:12:53 0.039838 0.044074 BFGS: 1992 16:12:53 0.038952 0.043122 BFGS: 1993 16:12:53 0.038071 0.042161 BFGS: 1994 16:12:53 0.037195 0.041191 BFGS: 1995 16:12:53 0.036325 0.040211 BFGS: 1996 16:12:53 0.035461 0.039222 BFGS: 1997 16:12:53 0.034612 0.037555 BFGS: 1998 16:12:53 0.033785 0.036660 BFGS: 1999 16:12:53 0.032978 0.035959 BFGS: 2000 16:12:53 0.032194 0.035234 BFGS: 2001 16:12:53 0.031434 0.034488 BFGS: 2002 16:12:53 0.030699 0.033721 BFGS: 2003 16:12:53 0.029991 0.032934 BFGS: 2004 16:12:53 0.029311 0.032129 BFGS: 2005 16:12:53 0.028661 0.031306 BFGS: 2006 16:12:53 0.028039 0.030481 BFGS: 2007 16:12:53 0.027453 0.029677 BFGS: 2008 16:12:53 0.026901 0.028896 BFGS: 2009 16:12:53 0.026384 0.028139 BFGS: 2010 16:12:53 0.025903 0.027411 BFGS: 2011 16:12:53 0.025457 0.026714 BFGS: 2012 16:12:53 0.025049 0.026054 BFGS: 2013 16:12:53 0.024678 0.025436 BFGS: 2014 16:12:53 0.024346 0.024862 BFGS: 2015 16:12:53 0.024053 0.024316 BFGS: 2016 16:12:53 0.023820 0.023088 BFGS: 2017 16:12:53 0.023628 0.021674 BFGS: 2018 16:12:53 0.023468 0.019973 BFGS: 2019 16:12:53 0.023355 0.018854 BFGS: 2020 16:12:53 0.023193 0.017908 BFGS: 2021 16:12:53 0.023067 0.017921 BFGS: 2022 16:12:53 0.023000 0.018364 BFGS: 2023 16:12:53 0.022953 0.018724 BFGS: 2024 16:12:53 0.022867 0.018656 BFGS: 2025 16:12:53 0.022748 0.018331 BFGS: 2026 16:12:53 0.022607 0.017956 BFGS: 2027 16:12:53 0.022434 0.017573 BFGS: 2028 16:12:53 0.022222 0.017202 BFGS: 2029 16:12:53 0.021964 0.016857 BFGS: 2030 16:12:53 0.021654 0.016547 BFGS: 2031 16:12:53 0.021289 0.016451 BFGS: 2032 16:12:53 0.020863 0.016649 BFGS: 2033 16:12:53 0.020372 0.016875 BFGS: 2034 16:12:53 0.019810 0.017127 BFGS: 2035 16:12:53 0.019171 0.017404 BFGS: 2036 16:12:53 0.018465 0.017356 BFGS: 2037 16:12:53 0.017839 0.017443 BFGS: 2038 16:12:53 0.017347 0.017883 BFGS: 2039 16:12:53 0.016996 0.018639 BFGS: 2040 16:12:53 0.016809 0.019749 BFGS: 2041 16:12:53 0.016786 0.020182 BFGS: 2042 16:12:53 0.016773 0.020305 BFGS: 2043 16:12:53 0.016727 0.020569 BFGS: 2044 16:12:53 0.016669 0.020686 BFGS: 2045 16:12:53 0.016560 0.020687 BFGS: 2046 16:12:53 0.016396 0.020559 BFGS: 2047 16:12:53 0.016107 0.020314 BFGS: 2048 16:12:54 0.015522 0.019916 BFGS: 2049 16:12:54 0.013829 0.019289 BFGS: 2050 16:12:54 0.012840 0.018951 BFGS: 2051 16:12:54 0.012172 0.018645 BFGS: 2052 16:12:54 0.011583 0.018331 BFGS: 2053 16:12:54 0.011035 0.018012 BFGS: 2054 16:12:54 0.010514 0.017687 BFGS: 2055 16:12:54 0.010014 0.017359 BFGS: 2056 16:12:54 0.009533 0.017028 BFGS: 2057 16:12:54 0.009070 0.016695 BFGS: 2058 16:12:54 0.008625 0.016360 BFGS: 2059 16:12:54 0.008196 0.016023 BFGS: 2060 16:12:54 0.007785 0.015685 BFGS: 2061 16:12:54 0.007391 0.015345 BFGS: 2062 16:12:54 0.007015 0.015005 BFGS: 2063 16:12:54 0.006657 0.014665 BFGS: 2064 16:12:54 0.006317 0.014324 BFGS: 2065 16:12:54 0.005996 0.013983 BFGS: 2066 16:12:54 0.005695 0.013644 BFGS: 2067 16:12:54 0.005413 0.013305 BFGS: 2068 16:12:54 0.005151 0.012969 BFGS: 2069 16:12:54 0.004909 0.012635 BFGS: 2070 16:12:54 0.004688 0.012304 BFGS: 2071 16:12:54 0.004489 0.011978 BFGS: 2072 16:12:54 0.004311 0.011657 BFGS: 2073 16:12:54 0.004155 0.011343 BFGS: 2074 16:12:54 0.004021 0.011036 BFGS: 2075 16:12:54 0.003908 0.011053 BFGS: 2076 16:12:54 0.003808 0.011272 BFGS: 2077 16:12:54 0.003710 0.011467 BFGS: 2078 16:12:54 0.003614 0.011591 BFGS: 2079 16:12:54 0.003518 0.011673 BFGS: 2080 16:12:54 0.003422 0.011726 BFGS: 2081 16:12:54 0.003327 0.011759 BFGS: 2082 16:12:54 0.003232 0.011777 BFGS: 2083 16:12:54 0.003137 0.011778 BFGS: 2084 16:12:54 0.003041 0.011711 BFGS: 2085 16:12:54 0.002946 0.011623 BFGS: 2086 16:12:54 0.002850 0.011523 BFGS: 2087 16:12:54 0.002754 0.011414 BFGS: 2088 16:12:54 0.002658 0.011297 BFGS: 2089 16:12:54 0.002563 0.011172 BFGS: 2090 16:12:54 0.002467 0.011040 BFGS: 2091 16:12:54 0.002372 0.010900 BFGS: 2092 16:12:54 0.002277 0.010714 BFGS: 2093 16:12:54 0.002183 0.010506 BFGS: 2094 16:12:54 0.002089 0.010293 BFGS: 2095 16:12:54 0.001995 0.010076 BFGS: 2096 16:12:54 0.001903 0.009855 BFGS: 2097 16:12:54 0.001811 0.009629 BFGS: 2098 16:12:54 0.001720 0.009399 BFGS: 2099 16:12:54 0.001631 0.009165 BFGS: 2100 16:12:54 0.001542 0.008926 BFGS: 2101 16:12:54 0.001455 0.008683 BFGS: 2102 16:12:54 0.001369 0.008436 BFGS: 2103 16:12:54 0.001285 0.008184 BFGS: 2104 16:12:54 0.001202 0.007928 BFGS: 2105 16:12:54 0.001121 0.007668 BFGS: 2106 16:12:54 0.001041 0.007404 BFGS: 2107 16:12:54 0.000964 0.007135 BFGS: 2108 16:12:54 0.000889 0.006861 BFGS: 2109 16:12:54 0.000816 0.006584 BFGS: 2110 16:12:54 0.000745 0.006302 BFGS: 2111 16:12:54 0.000677 0.006015 BFGS: 2112 16:12:54 0.000611 0.005724 BFGS: 2113 16:12:54 0.000548 0.005429 BFGS: 2114 16:12:54 0.000487 0.005130 BFGS: 2115 16:12:54 0.000430 0.004826 BFGS: 2116 16:12:54 0.000375 0.004517 BFGS: 2117 16:12:54 0.000324 0.004204 BFGS: 2118 16:12:54 0.000276 0.003887 BFGS: 2119 16:12:54 0.000231 0.003565 BFGS: 2120 16:12:54 0.000190 0.003238 BFGS: 2121 16:12:54 0.000152 0.002907 BFGS: 2122 16:12:54 0.000118 0.002571 BFGS: 2123 16:12:54 0.000089 0.002230 BFGS: 2124 16:12:54 0.000063 0.001885 BFGS: 2125 16:12:54 0.000041 0.001534 BFGS: 2126 16:12:54 0.000024 0.001179 BFGS: 2127 16:12:54 0.000011 0.000817 BFGS: 2128 16:12:54 0.000003 0.000450 BFGS: 2129 16:12:54 0.000000 0.000074 BFGS: 2130 16:12:54 0.000000 0.000004 BFGS: 2131 16:12:54 0.000000 0.000000 BFGS: 2132 16:12:54 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 = [[0.70517997 0.48913767 0.96403293] [0.79482003 0.51086233 0.46403293] [0.29482003 0.98913767 0.53596707] [0.20517997 0.01086233 0.03596707] [0.29482003 0.51086233 0.03596707] [0.20517997 0.48913767 0.53596707] [0.70517997 0.01086233 0.46403293] [0.79482003 0.98913767 0.96403293] [0.99128732 0.70818128 0.03820434] [0.50871268 0.29181872 0.53820434] [0.00871268 0.20818128 0.46179566] [0.49128732 0.79181872 0.96179566] [0.00871268 0.29181872 0.96179566] [0.49128732 0.70818128 0.46179566] [0.99128732 0.79181872 0.53820434] [0.50871268 0.20818128 0.03820434] [0.74886807 0.72557525 0.74831158] [0.75113193 0.27442475 0.24831158] [0.25113193 0.22557525 0.75168842] [0.24886807 0.77442475 0.25168842] [0.25113193 0.27442475 0.25168842] [0.24886807 0.72557525 0.75168842] [0.74886807 0.77442475 0.24831158] [0.75113193 0.22557525 0.74831158]] cellpar = Cell([[28.085970015848904, -7.043953433742719e-34, 0.0], [-1.895736574920702e-33, 28.600156121261687, 0.0], [0.0, 0.0, 33.673715790799434]]) 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