element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:39:17 778.540628 21.260537 BFGS: 1 16:39:18 774.870878 21.146778 BFGS: 2 16:39:18 771.286779 21.034641 BFGS: 3 16:39:18 767.771239 20.923299 BFGS: 4 16:39:19 764.313540 20.816828 BFGS: 5 16:39:19 760.907531 20.711376 BFGS: 6 16:39:19 757.547192 20.607374 BFGS: 7 16:39:20 754.227233 20.509660 BFGS: 8 16:39:20 750.943561 20.412728 BFGS: 9 16:39:20 747.692917 20.316485 BFGS: 10 16:39:20 744.472666 20.220862 BFGS: 11 16:39:20 741.280503 20.128859 BFGS: 12 16:39:20 738.112521 20.040195 BFGS: 13 16:39:20 734.966128 19.951844 BFGS: 14 16:39:20 731.840555 19.863802 BFGS: 15 16:39:21 728.735091 19.776064 BFGS: 16 16:39:21 725.649085 19.688626 BFGS: 17 16:39:21 722.581942 19.601483 BFGS: 18 16:39:21 719.533093 19.515998 BFGS: 19 16:39:21 716.502129 19.433702 BFGS: 20 16:39:21 713.489374 19.351722 BFGS: 21 16:39:21 710.494222 19.270045 BFGS: 22 16:39:21 707.516139 19.188664 BFGS: 23 16:39:21 704.554653 19.107572 BFGS: 24 16:39:21 701.609344 19.026765 BFGS: 25 16:39:22 698.679832 18.946237 BFGS: 26 16:39:22 695.765773 18.865986 BFGS: 27 16:39:22 692.866854 18.786010 BFGS: 28 16:39:22 689.982792 18.706305 BFGS: 29 16:39:22 687.113325 18.626869 BFGS: 30 16:39:22 684.258212 18.547702 BFGS: 31 16:39:22 681.417233 18.468800 BFGS: 32 16:39:22 678.590184 18.390162 BFGS: 33 16:39:22 675.776875 18.311787 BFGS: 34 16:39:22 672.977132 18.233673 BFGS: 35 16:39:22 670.190791 18.155818 BFGS: 36 16:39:22 667.417701 18.078222 BFGS: 37 16:39:22 664.657717 18.001222 BFGS: 38 16:39:22 661.910298 17.929143 BFGS: 39 16:39:22 659.175269 17.857305 BFGS: 40 16:39:22 656.452475 17.785707 BFGS: 41 16:39:22 653.741773 17.714349 BFGS: 42 16:39:22 651.043028 17.643229 BFGS: 43 16:39:22 648.356114 17.572346 BFGS: 44 16:39:22 645.680912 17.501699 BFGS: 45 16:39:22 643.017315 17.431285 BFGS: 46 16:39:22 640.365218 17.361104 BFGS: 47 16:39:22 637.724525 17.291155 BFGS: 48 16:39:22 635.095148 17.221435 BFGS: 49 16:39:23 632.477002 17.151943 BFGS: 50 16:39:23 629.870007 17.082679 BFGS: 51 16:39:23 627.274088 17.013641 BFGS: 52 16:39:23 624.689087 16.946501 BFGS: 53 16:39:23 622.114899 16.880203 BFGS: 54 16:39:23 619.551494 16.814306 BFGS: 55 16:39:23 616.998719 16.750079 BFGS: 56 16:39:23 614.456696 16.686074 BFGS: 57 16:39:23 611.925378 16.622292 BFGS: 58 16:39:23 609.404706 16.558730 BFGS: 59 16:39:23 606.894617 16.495388 BFGS: 60 16:39:23 604.395040 16.432263 BFGS: 61 16:39:23 601.905908 16.369355 BFGS: 62 16:39:23 599.427147 16.306662 BFGS: 63 16:39:23 596.958686 16.244183 BFGS: 64 16:39:23 594.500455 16.181915 BFGS: 65 16:39:23 592.052382 16.119859 BFGS: 66 16:39:23 589.614399 16.058011 BFGS: 67 16:39:23 587.186437 15.996372 BFGS: 68 16:39:23 584.768431 15.934939 BFGS: 69 16:39:23 582.360315 15.873711 BFGS: 70 16:39:23 579.962018 15.812953 BFGS: 71 16:39:23 577.573426 15.752707 BFGS: 72 16:39:23 575.194481 15.692660 BFGS: 73 16:39:23 572.825122 15.632812 BFGS: 74 16:39:23 570.465290 15.573161 BFGS: 75 16:39:23 568.114926 15.513706 BFGS: 76 16:39:23 565.773976 15.454446 BFGS: 77 16:39:24 563.442384 15.395380 BFGS: 78 16:39:24 561.120099 15.336506 BFGS: 79 16:39:24 558.807069 15.277824 BFGS: 80 16:39:24 556.503245 15.219332 BFGS: 81 16:39:24 554.208578 15.161029 BFGS: 82 16:39:24 551.923022 15.102915 BFGS: 83 16:39:24 549.646532 15.044987 BFGS: 84 16:39:24 547.379061 14.987246 BFGS: 85 16:39:24 545.120569 14.929690 BFGS: 86 16:39:24 542.871011 14.872318 BFGS: 87 16:39:24 540.630347 14.815130 BFGS: 88 16:39:24 538.398536 14.758124 BFGS: 89 16:39:24 536.175538 14.701299 BFGS: 90 16:39:24 533.961316 14.644655 BFGS: 91 16:39:24 531.755832 14.588190 BFGS: 92 16:39:24 529.559047 14.531904 BFGS: 93 16:39:24 527.370926 14.475796 BFGS: 94 16:39:24 525.191434 14.419865 BFGS: 95 16:39:24 523.020534 14.364110 BFGS: 96 16:39:24 520.858193 14.308530 BFGS: 97 16:39:24 518.704377 14.253125 BFGS: 98 16:39:24 516.559053 14.197894 BFGS: 99 16:39:24 514.422187 14.142835 BFGS: 100 16:39:25 512.293747 14.087949 BFGS: 101 16:39:25 510.173702 14.033234 BFGS: 102 16:39:25 508.062020 13.978690 BFGS: 103 16:39:25 505.958670 13.924315 BFGS: 104 16:39:25 503.863622 13.870109 BFGS: 105 16:39:25 501.776845 13.816072 BFGS: 106 16:39:25 499.698310 13.762202 BFGS: 107 16:39:25 497.627987 13.708499 BFGS: 108 16:39:25 495.565847 13.654963 BFGS: 109 16:39:25 493.511862 13.601591 BFGS: 110 16:39:25 491.466002 13.548385 BFGS: 111 16:39:25 489.428240 13.495342 BFGS: 112 16:39:25 487.398548 13.442463 BFGS: 113 16:39:25 485.376898 13.389746 BFGS: 114 16:39:25 483.363263 13.337191 BFGS: 115 16:39:25 481.357615 13.284798 BFGS: 116 16:39:25 479.359928 13.232565 BFGS: 117 16:39:25 477.370176 13.180492 BFGS: 118 16:39:25 475.388331 13.128578 BFGS: 119 16:39:25 473.414367 13.076823 BFGS: 120 16:39:25 471.448259 13.025226 BFGS: 121 16:39:25 469.489980 12.973786 BFGS: 122 16:39:26 467.539506 12.922503 BFGS: 123 16:39:26 465.596810 12.871376 BFGS: 124 16:39:26 463.661867 12.820404 BFGS: 125 16:39:26 461.734653 12.769587 BFGS: 126 16:39:26 459.815142 12.718924 BFGS: 127 16:39:26 457.903310 12.668415 BFGS: 128 16:39:26 455.999131 12.618059 BFGS: 129 16:39:26 454.102582 12.567855 BFGS: 130 16:39:26 452.213639 12.517802 BFGS: 131 16:39:26 450.332276 12.467901 BFGS: 132 16:39:26 448.458471 12.418150 BFGS: 133 16:39:27 446.592199 12.368549 BFGS: 134 16:39:27 444.733437 12.319098 BFGS: 135 16:39:27 442.882160 12.269795 BFGS: 136 16:39:27 441.038346 12.220640 BFGS: 137 16:39:27 439.201972 12.171633 BFGS: 138 16:39:27 437.373013 12.122772 BFGS: 139 16:39:27 435.551447 12.074059 BFGS: 140 16:39:27 433.737251 12.025491 BFGS: 141 16:39:27 431.930403 11.977068 BFGS: 142 16:39:27 430.130878 11.928790 BFGS: 143 16:39:27 428.338656 11.880656 BFGS: 144 16:39:27 426.553712 11.832665 BFGS: 145 16:39:28 424.776026 11.784818 BFGS: 146 16:39:28 423.005574 11.737113 BFGS: 147 16:39:28 421.242334 11.689550 BFGS: 148 16:39:28 419.486285 11.642128 BFGS: 149 16:39:28 417.737404 11.594847 BFGS: 150 16:39:28 415.995670 11.547707 BFGS: 151 16:39:28 414.261060 11.500706 BFGS: 152 16:39:28 412.533553 11.453844 BFGS: 153 16:39:28 410.813128 11.407121 BFGS: 154 16:39:28 409.099762 11.360536 BFGS: 155 16:39:28 407.393435 11.314089 BFGS: 156 16:39:28 405.694126 11.267779 BFGS: 157 16:39:29 404.001812 11.221605 BFGS: 158 16:39:29 402.316473 11.175568 BFGS: 159 16:39:29 400.638088 11.129666 BFGS: 160 16:39:29 398.966637 11.083899 BFGS: 161 16:39:29 397.302097 11.038266 BFGS: 162 16:39:29 395.644448 10.992768 BFGS: 163 16:39:29 393.993671 10.947402 BFGS: 164 16:39:29 392.349743 10.902170 BFGS: 165 16:39:29 390.712645 10.857071 BFGS: 166 16:39:29 389.082357 10.812103 BFGS: 167 16:39:29 387.458857 10.767267 BFGS: 168 16:39:29 385.842126 10.722562 BFGS: 169 16:39:30 384.232143 10.677987 BFGS: 170 16:39:30 382.628889 10.633542 BFGS: 171 16:39:30 381.032343 10.589227 BFGS: 172 16:39:30 379.442486 10.545041 BFGS: 173 16:39:30 377.859298 10.500983 BFGS: 174 16:39:30 376.282758 10.457054 BFGS: 175 16:39:30 374.712847 10.413252 BFGS: 176 16:39:30 373.149547 10.369577 BFGS: 177 16:39:30 371.592836 10.326028 BFGS: 178 16:39:30 370.042696 10.282606 BFGS: 179 16:39:30 368.499107 10.239310 BFGS: 180 16:39:30 366.962051 10.196139 BFGS: 181 16:39:30 365.431507 10.153092 BFGS: 182 16:39:30 363.907457 10.110170 BFGS: 183 16:39:30 362.389881 10.067372 BFGS: 184 16:39:30 360.878761 10.024697 BFGS: 185 16:39:30 359.374078 9.982145 BFGS: 186 16:39:31 357.875813 9.939716 BFGS: 187 16:39:31 356.383946 9.897408 BFGS: 188 16:39:31 354.898460 9.855222 BFGS: 189 16:39:31 353.419336 9.813157 BFGS: 190 16:39:31 351.946555 9.771213 BFGS: 191 16:39:31 350.480099 9.729389 BFGS: 192 16:39:31 349.019949 9.687685 BFGS: 193 16:39:31 347.566088 9.646100 BFGS: 194 16:39:31 346.118496 9.604635 BFGS: 195 16:39:31 344.677155 9.563287 BFGS: 196 16:39:31 343.242048 9.522058 BFGS: 197 16:39:31 341.813156 9.480946 BFGS: 198 16:39:31 340.390462 9.439952 BFGS: 199 16:39:32 338.973947 9.399074 BFGS: 200 16:39:32 337.563593 9.358312 BFGS: 201 16:39:32 336.159384 9.317667 BFGS: 202 16:39:32 334.761300 9.277137 BFGS: 203 16:39:32 333.369325 9.236721 BFGS: 204 16:39:32 331.983441 9.196421 BFGS: 205 16:39:32 330.603630 9.156235 BFGS: 206 16:39:32 329.229874 9.116163 BFGS: 207 16:39:32 327.862158 9.076204 BFGS: 208 16:39:32 326.500462 9.036358 BFGS: 209 16:39:32 325.144771 8.996624 BFGS: 210 16:39:32 323.795066 8.957003 BFGS: 211 16:39:32 322.451330 8.917493 BFGS: 212 16:39:32 321.113547 8.878095 BFGS: 213 16:39:32 319.781700 8.838808 BFGS: 214 16:39:32 318.455771 8.799632 BFGS: 215 16:39:32 317.135744 8.760565 BFGS: 216 16:39:32 315.821602 8.721608 BFGS: 217 16:39:33 314.513328 8.682761 BFGS: 218 16:39:33 313.210905 8.644023 BFGS: 219 16:39:33 311.914317 8.605393 BFGS: 220 16:39:33 310.623547 8.566872 BFGS: 221 16:39:33 309.338579 8.528458 BFGS: 222 16:39:33 308.059397 8.490152 BFGS: 223 16:39:33 306.785983 8.451952 BFGS: 224 16:39:33 305.518322 8.413860 BFGS: 225 16:39:33 304.256397 8.375873 BFGS: 226 16:39:33 303.000192 8.337993 BFGS: 227 16:39:33 301.749691 8.300218 BFGS: 228 16:39:33 300.504878 8.262548 BFGS: 229 16:39:33 299.265737 8.224984 BFGS: 230 16:39:33 298.032252 8.187523 BFGS: 231 16:39:33 296.804407 8.150166 BFGS: 232 16:39:33 295.582186 8.112914 BFGS: 233 16:39:33 294.365574 8.075764 BFGS: 234 16:39:33 293.154554 8.038717 BFGS: 235 16:39:33 291.949110 8.001773 BFGS: 236 16:39:33 290.749229 7.964932 BFGS: 237 16:39:34 289.554893 7.928192 BFGS: 238 16:39:34 288.366087 7.891553 BFGS: 239 16:39:34 287.182796 7.855016 BFGS: 240 16:39:34 286.005004 7.818579 BFGS: 241 16:39:34 284.832697 7.782243 BFGS: 242 16:39:34 283.665858 7.746007 BFGS: 243 16:39:34 282.504472 7.709870 BFGS: 244 16:39:34 281.348526 7.673833 BFGS: 245 16:39:34 280.198002 7.637895 BFGS: 246 16:39:34 279.052886 7.602056 BFGS: 247 16:39:34 277.913164 7.566315 BFGS: 248 16:39:34 276.778820 7.530672 BFGS: 249 16:39:34 275.649839 7.495126 BFGS: 250 16:39:34 274.526206 7.459678 BFGS: 251 16:39:34 273.407908 7.424327 BFGS: 252 16:39:34 272.294928 7.389072 BFGS: 253 16:39:34 271.187252 7.353914 BFGS: 254 16:39:34 270.084866 7.318851 BFGS: 255 16:39:34 268.987755 7.283885 BFGS: 256 16:39:34 267.895904 7.249013 BFGS: 257 16:39:34 266.809299 7.214237 BFGS: 258 16:39:34 265.727905 7.180040 BFGS: 259 16:39:34 264.651966 7.146237 BFGS: 260 16:39:34 263.581624 7.112551 BFGS: 261 16:39:34 262.516805 7.078977 BFGS: 262 16:39:34 261.457445 7.045516 BFGS: 263 16:39:34 260.403485 7.012163 BFGS: 264 16:39:34 259.354870 6.978918 BFGS: 265 16:39:34 258.311549 6.945778 BFGS: 266 16:39:35 257.273475 6.912742 BFGS: 267 16:39:35 256.240606 6.879809 BFGS: 268 16:39:35 255.212902 6.846976 BFGS: 269 16:39:35 254.190324 6.814243 BFGS: 270 16:39:35 253.172838 6.781609 BFGS: 271 16:39:35 252.160410 6.749071 BFGS: 272 16:39:35 251.153010 6.716630 BFGS: 273 16:39:35 250.150608 6.684284 BFGS: 274 16:39:35 249.153176 6.652033 BFGS: 275 16:39:35 248.160689 6.619874 BFGS: 276 16:39:35 247.173120 6.587809 BFGS: 277 16:39:35 246.190446 6.555835 BFGS: 278 16:39:35 245.212644 6.523951 BFGS: 279 16:39:35 244.239693 6.492158 BFGS: 280 16:39:35 243.271570 6.460455 BFGS: 281 16:39:35 242.308255 6.428841 BFGS: 282 16:39:35 241.349730 6.397314 BFGS: 283 16:39:35 240.395974 6.365876 BFGS: 284 16:39:35 239.446969 6.334524 BFGS: 285 16:39:35 238.502698 6.303260 BFGS: 286 16:39:35 237.563143 6.272081 BFGS: 287 16:39:35 236.628288 6.240988 BFGS: 288 16:39:35 235.698115 6.209979 BFGS: 289 16:39:35 234.772608 6.179056 BFGS: 290 16:39:35 233.851752 6.148216 BFGS: 291 16:39:35 232.935532 6.117461 BFGS: 292 16:39:35 232.023931 6.086788 BFGS: 293 16:39:35 231.116936 6.056199 BFGS: 294 16:39:35 230.214531 6.025691 BFGS: 295 16:39:36 229.316702 5.995266 BFGS: 296 16:39:36 228.423436 5.964923 BFGS: 297 16:39:36 227.534717 5.934661 BFGS: 298 16:39:36 226.650533 5.904479 BFGS: 299 16:39:36 225.770869 5.874379 BFGS: 300 16:39:36 224.895712 5.844358 BFGS: 301 16:39:36 224.025050 5.814418 BFGS: 302 16:39:36 223.158868 5.784557 BFGS: 303 16:39:36 222.297155 5.754775 BFGS: 304 16:39:36 221.439896 5.725072 BFGS: 305 16:39:36 220.587080 5.695448 BFGS: 306 16:39:36 219.738694 5.665902 BFGS: 307 16:39:36 218.894700 5.637130 BFGS: 308 16:39:36 218.055073 5.609336 BFGS: 309 16:39:36 217.219956 5.581651 BFGS: 310 16:39:36 216.389294 5.554072 BFGS: 311 16:39:36 215.563037 5.526594 BFGS: 312 16:39:36 214.741141 5.499214 BFGS: 313 16:39:36 213.923563 5.471930 BFGS: 314 16:39:36 213.110264 5.444738 BFGS: 315 16:39:36 212.301208 5.417638 BFGS: 316 16:39:36 211.496364 5.390626 BFGS: 317 16:39:36 210.695699 5.363700 BFGS: 318 16:39:36 209.899185 5.336859 BFGS: 319 16:39:37 209.106796 5.310102 BFGS: 320 16:39:37 208.318505 5.283426 BFGS: 321 16:39:37 207.534289 5.256831 BFGS: 322 16:39:37 206.754125 5.230316 BFGS: 323 16:39:37 205.977940 5.205315 BFGS: 324 16:39:37 205.205060 5.181304 BFGS: 325 16:39:37 204.435182 5.157371 BFGS: 326 16:39:37 203.668314 5.133510 BFGS: 327 16:39:37 202.904467 5.109721 BFGS: 328 16:39:37 202.143653 5.086001 BFGS: 329 16:39:37 201.385880 5.062349 BFGS: 330 16:39:37 200.631159 5.038762 BFGS: 331 16:39:37 199.879499 5.015241 BFGS: 332 16:39:37 199.130910 4.991784 BFGS: 333 16:39:37 198.385399 4.968392 BFGS: 334 16:39:37 197.642975 4.945062 BFGS: 335 16:39:37 196.903646 4.921796 BFGS: 336 16:39:37 196.167418 4.898592 BFGS: 337 16:39:37 195.434300 4.875450 BFGS: 338 16:39:37 194.704298 4.852370 BFGS: 339 16:39:37 193.977417 4.829351 BFGS: 340 16:39:37 193.253664 4.806393 BFGS: 341 16:39:37 192.533045 4.783496 BFGS: 342 16:39:37 191.815563 4.760659 BFGS: 343 16:39:37 191.101225 4.737882 BFGS: 344 16:39:37 190.390034 4.715165 BFGS: 345 16:39:37 189.681995 4.692508 BFGS: 346 16:39:37 188.977111 4.669910 BFGS: 347 16:39:38 188.275386 4.647371 BFGS: 348 16:39:38 187.576823 4.624891 BFGS: 349 16:39:38 186.881424 4.602469 BFGS: 350 16:39:38 186.189192 4.580105 BFGS: 351 16:39:38 185.500129 4.557799 BFGS: 352 16:39:38 184.814236 4.535551 BFGS: 353 16:39:38 184.131517 4.513360 BFGS: 354 16:39:38 183.451970 4.491226 BFGS: 355 16:39:38 182.775598 4.469149 BFGS: 356 16:39:38 182.102401 4.447128 BFGS: 357 16:39:38 181.432379 4.425164 BFGS: 358 16:39:38 180.765532 4.403256 BFGS: 359 16:39:38 180.101860 4.381404 BFGS: 360 16:39:38 179.441363 4.359608 BFGS: 361 16:39:38 178.784039 4.337866 BFGS: 362 16:39:38 178.129889 4.316180 BFGS: 363 16:39:38 177.478910 4.294549 BFGS: 364 16:39:38 176.831100 4.272973 BFGS: 365 16:39:38 176.186459 4.251451 BFGS: 366 16:39:38 175.544984 4.229984 BFGS: 367 16:39:38 174.906674 4.208570 BFGS: 368 16:39:38 174.271524 4.187210 BFGS: 369 16:39:38 173.639534 4.165904 BFGS: 370 16:39:38 173.010700 4.144651 BFGS: 371 16:39:39 172.385019 4.123451 BFGS: 372 16:39:39 171.762488 4.102305 BFGS: 373 16:39:39 171.143104 4.081211 BFGS: 374 16:39:39 170.526862 4.060170 BFGS: 375 16:39:39 169.913759 4.039181 BFGS: 376 16:39:39 169.303754 4.019414 BFGS: 377 16:39:39 168.696413 4.001375 BFGS: 378 16:39:39 168.091498 3.983436 BFGS: 379 16:39:39 167.488976 3.965589 BFGS: 380 16:39:39 166.888826 3.947831 BFGS: 381 16:39:39 166.291032 3.930157 BFGS: 382 16:39:39 165.695583 3.912564 BFGS: 383 16:39:39 165.102472 3.895048 BFGS: 384 16:39:39 164.511694 3.877607 BFGS: 385 16:39:39 163.923245 3.860239 BFGS: 386 16:39:39 163.337124 3.842940 BFGS: 387 16:39:39 162.753330 3.825709 BFGS: 388 16:39:39 162.171863 3.808544 BFGS: 389 16:39:39 161.592724 3.791442 BFGS: 390 16:39:39 161.015915 3.774402 BFGS: 391 16:39:39 160.441437 3.757424 BFGS: 392 16:39:39 159.869293 3.740504 BFGS: 393 16:39:40 159.299484 3.723642 BFGS: 394 16:39:40 158.732015 3.706836 BFGS: 395 16:39:40 158.166887 3.690085 BFGS: 396 16:39:40 157.604103 3.673389 BFGS: 397 16:39:40 157.043666 3.656745 BFGS: 398 16:39:40 156.485580 3.640154 BFGS: 399 16:39:40 155.929847 3.623613 BFGS: 400 16:39:40 155.376470 3.607122 BFGS: 401 16:39:40 154.825421 3.591710 BFGS: 402 16:39:40 154.276331 3.578256 BFGS: 403 16:39:40 153.729075 3.564879 BFGS: 404 16:39:40 153.183645 3.551577 BFGS: 405 16:39:40 152.640036 3.538345 BFGS: 406 16:39:40 152.098242 3.525181 BFGS: 407 16:39:40 151.558260 3.512080 BFGS: 408 16:39:40 151.020088 3.499041 BFGS: 409 16:39:40 150.483724 3.486062 BFGS: 410 16:39:40 149.949167 3.473139 BFGS: 411 16:39:40 149.416417 3.460271 BFGS: 412 16:39:40 148.885474 3.447457 BFGS: 413 16:39:40 148.356337 3.434694 BFGS: 414 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BFGS: 726 16:39:53 42.781422 1.357590 BFGS: 727 16:39:53 42.577690 1.353565 BFGS: 728 16:39:53 42.374574 1.349547 BFGS: 729 16:39:53 42.172073 1.345536 BFGS: 730 16:39:53 41.970187 1.341531 BFGS: 731 16:39:53 41.768913 1.337533 BFGS: 732 16:39:53 41.568252 1.333542 BFGS: 733 16:39:53 41.368203 1.329557 BFGS: 734 16:39:53 41.168764 1.325579 BFGS: 735 16:39:53 40.969935 1.321608 BFGS: 736 16:39:53 40.771714 1.317643 BFGS: 737 16:39:53 40.574101 1.313685 BFGS: 738 16:39:53 40.377094 1.309733 BFGS: 739 16:39:53 40.180694 1.305787 BFGS: 740 16:39:53 39.984898 1.301848 BFGS: 741 16:39:53 39.789705 1.297916 BFGS: 742 16:39:53 39.595116 1.293989 BFGS: 743 16:39:53 39.401128 1.290069 BFGS: 744 16:39:53 39.207741 1.286156 BFGS: 745 16:39:54 39.014954 1.282249 BFGS: 746 16:39:54 38.822765 1.278348 BFGS: 747 16:39:54 38.631174 1.274453 BFGS: 748 16:39:54 38.440181 1.270564 BFGS: 749 16:39:54 38.249783 1.266682 BFGS: 750 16:39:54 38.059979 1.262806 BFGS: 751 16:39:54 37.870770 1.258936 BFGS: 752 16:39:54 37.682153 1.255072 BFGS: 753 16:39:54 37.494129 1.251214 BFGS: 754 16:39:54 37.306695 1.247363 BFGS: 755 16:39:54 37.119850 1.243517 BFGS: 756 16:39:54 36.933595 1.239678 BFGS: 757 16:39:54 36.747927 1.235845 BFGS: 758 16:39:54 36.562846 1.232017 BFGS: 759 16:39:54 36.378351 1.228196 BFGS: 760 16:39:54 36.194440 1.224381 BFGS: 761 16:39:54 36.011113 1.220572 BFGS: 762 16:39:54 35.828369 1.216768 BFGS: 763 16:39:54 35.646206 1.212971 BFGS: 764 16:39:54 35.464624 1.209180 BFGS: 765 16:39:54 35.283622 1.205394 BFGS: 766 16:39:54 35.103198 1.201615 BFGS: 767 16:39:54 34.923352 1.197841 BFGS: 768 16:39:54 34.744082 1.194074 BFGS: 769 16:39:54 34.565388 1.190312 BFGS: 770 16:39:55 34.387268 1.186556 BFGS: 771 16:39:55 34.209722 1.182806 BFGS: 772 16:39:55 34.032748 1.179062 BFGS: 773 16:39:55 33.856346 1.175323 BFGS: 774 16:39:55 33.680514 1.171591 BFGS: 775 16:39:55 33.505251 1.167864 BFGS: 776 16:39:55 33.330557 1.164143 BFGS: 777 16:39:55 33.156431 1.160428 BFGS: 778 16:39:55 32.982870 1.156719 BFGS: 779 16:39:55 32.809876 1.153015 BFGS: 780 16:39:55 32.637445 1.149317 BFGS: 781 16:39:55 32.465578 1.145625 BFGS: 782 16:39:55 32.294273 1.141939 BFGS: 783 16:39:55 32.123530 1.138258 BFGS: 784 16:39:55 31.953346 1.134584 BFGS: 785 16:39:55 31.783723 1.130914 BFGS: 786 16:39:55 31.614657 1.127251 BFGS: 787 16:39:55 31.446149 1.123593 BFGS: 788 16:39:55 31.278197 1.119941 BFGS: 789 16:39:55 31.110801 1.116295 BFGS: 790 16:39:55 30.943959 1.112654 BFGS: 791 16:39:55 30.777670 1.109019 BFGS: 792 16:39:55 30.611934 1.105389 BFGS: 793 16:39:55 30.446748 1.101765 BFGS: 794 16:39:55 30.282114 1.098147 BFGS: 795 16:39:56 30.118029 1.094535 BFGS: 796 16:39:56 29.954492 1.090928 BFGS: 797 16:39:56 29.791502 1.087326 BFGS: 798 16:39:56 29.629059 1.083731 BFGS: 799 16:39:56 29.467162 1.080140 BFGS: 800 16:39:56 29.305809 1.076556 BFGS: 801 16:39:56 29.145000 1.072977 BFGS: 802 16:39:56 28.984733 1.069403 BFGS: 803 16:39:56 28.825008 1.065835 BFGS: 804 16:39:56 28.665823 1.062273 BFGS: 805 16:39:56 28.507178 1.058716 BFGS: 806 16:39:56 28.349072 1.055165 BFGS: 807 16:39:56 28.191503 1.051619 BFGS: 808 16:39:56 28.034471 1.048079 BFGS: 809 16:39:56 27.877976 1.044545 BFGS: 810 16:39:56 27.722015 1.041015 BFGS: 811 16:39:56 27.566588 1.037492 BFGS: 812 16:39:56 27.411693 1.033974 BFGS: 813 16:39:56 27.257331 1.030461 BFGS: 814 16:39:56 27.103500 1.026954 BFGS: 815 16:39:56 26.950200 1.023452 BFGS: 816 16:39:56 26.797428 1.019956 BFGS: 817 16:39:56 26.645185 1.016465 BFGS: 818 16:39:56 26.493469 1.012980 BFGS: 819 16:39:57 26.342279 1.009500 BFGS: 820 16:39:57 26.191615 1.006026 BFGS: 821 16:39:57 26.041476 1.002557 BFGS: 822 16:39:57 25.891860 0.999093 BFGS: 823 16:39:57 25.742767 0.995635 BFGS: 824 16:39:57 25.594196 0.992182 BFGS: 825 16:39:57 25.446145 0.988735 BFGS: 826 16:39:57 25.298615 0.985293 BFGS: 827 16:39:57 25.151603 0.981857 BFGS: 828 16:39:57 25.005110 0.978426 BFGS: 829 16:39:57 24.859134 0.975000 BFGS: 830 16:39:57 24.713675 0.971580 BFGS: 831 16:39:57 24.568730 0.968165 BFGS: 832 16:39:57 24.424301 0.964755 BFGS: 833 16:39:57 24.280384 0.961351 BFGS: 834 16:39:57 24.136981 0.957952 BFGS: 835 16:39:57 23.994090 0.954559 BFGS: 836 16:39:57 23.851709 0.951171 BFGS: 837 16:39:57 23.709839 0.947788 BFGS: 838 16:39:57 23.568477 0.944410 BFGS: 839 16:39:57 23.427624 0.941038 BFGS: 840 16:39:57 23.287279 0.937671 BFGS: 841 16:39:57 23.147440 0.934310 BFGS: 842 16:39:57 23.008106 0.930954 BFGS: 843 16:39:57 22.869277 0.927603 BFGS: 844 16:39:58 22.730953 0.924257 BFGS: 845 16:39:58 22.593131 0.920917 BFGS: 846 16:39:58 22.455811 0.917582 BFGS: 847 16:39:58 22.318993 0.914252 BFGS: 848 16:39:58 22.182675 0.910927 BFGS: 849 16:39:58 22.046857 0.907608 BFGS: 850 16:39:58 21.911538 0.904294 BFGS: 851 16:39:58 21.776716 0.900985 BFGS: 852 16:39:58 21.642391 0.897682 BFGS: 853 16:39:58 21.508563 0.894384 BFGS: 854 16:39:58 21.375229 0.891090 BFGS: 855 16:39:58 21.242390 0.887803 BFGS: 856 16:39:58 21.110045 0.884520 BFGS: 857 16:39:58 20.978193 0.881243 BFGS: 858 16:39:58 20.846832 0.877970 BFGS: 859 16:39:58 20.715963 0.874703 BFGS: 860 16:39:58 20.585583 0.871442 BFGS: 861 16:39:58 20.455693 0.868185 BFGS: 862 16:39:58 20.326292 0.864933 BFGS: 863 16:39:58 20.197378 0.861687 BFGS: 864 16:39:58 20.068952 0.858446 BFGS: 865 16:39:58 19.941011 0.855210 BFGS: 866 16:39:58 19.813556 0.851979 BFGS: 867 16:39:59 19.686585 0.848754 BFGS: 868 16:39:59 19.560097 0.845533 BFGS: 869 16:39:59 19.434092 0.842318 BFGS: 870 16:39:59 19.308570 0.839107 BFGS: 871 16:39:59 19.183528 0.835902 BFGS: 872 16:39:59 19.058967 0.832702 BFGS: 873 16:39:59 18.934885 0.829507 BFGS: 874 16:39:59 18.811282 0.826317 BFGS: 875 16:39:59 18.688157 0.823133 BFGS: 876 16:39:59 18.565508 0.819953 BFGS: 877 16:39:59 18.443336 0.816778 BFGS: 878 16:39:59 18.321640 0.813609 BFGS: 879 16:39:59 18.200418 0.810444 BFGS: 880 16:39:59 18.079670 0.807285 BFGS: 881 16:39:59 17.959395 0.804130 BFGS: 882 16:39:59 17.839593 0.800981 BFGS: 883 16:39:59 17.720262 0.797837 BFGS: 884 16:39:59 17.601401 0.794698 BFGS: 885 16:40:00 17.483011 0.791563 BFGS: 886 16:40:00 17.365089 0.788434 BFGS: 887 16:40:00 17.247636 0.785310 BFGS: 888 16:40:00 17.130650 0.782191 BFGS: 889 16:40:00 17.014131 0.779076 BFGS: 890 16:40:00 16.898078 0.775967 BFGS: 891 16:40:00 16.782491 0.772863 BFGS: 892 16:40:00 16.667367 0.769764 BFGS: 893 16:40:00 16.552707 0.766669 BFGS: 894 16:40:00 16.438511 0.763580 BFGS: 895 16:40:00 16.324776 0.760496 BFGS: 896 16:40:00 16.211502 0.757416 BFGS: 897 16:40:00 16.098689 0.754342 BFGS: 898 16:40:00 15.986336 0.751272 BFGS: 899 16:40:00 15.874441 0.748207 BFGS: 900 16:40:00 15.763005 0.745148 BFGS: 901 16:40:00 15.652027 0.742093 BFGS: 902 16:40:00 15.541505 0.739043 BFGS: 903 16:40:01 15.431439 0.735998 BFGS: 904 16:40:01 15.321828 0.732958 BFGS: 905 16:40:01 15.212672 0.729922 BFGS: 906 16:40:01 15.103969 0.726892 BFGS: 907 16:40:01 14.995719 0.723866 BFGS: 908 16:40:01 14.887921 0.720846 BFGS: 909 16:40:01 14.780575 0.717830 BFGS: 910 16:40:01 14.673679 0.714819 BFGS: 911 16:40:01 14.567234 0.711813 BFGS: 912 16:40:01 14.461237 0.708812 BFGS: 913 16:40:01 14.355689 0.705815 BFGS: 914 16:40:01 14.250589 0.702823 BFGS: 915 16:40:01 14.145935 0.699837 BFGS: 916 16:40:01 14.041728 0.696855 BFGS: 917 16:40:01 13.937966 0.693877 BFGS: 918 16:40:02 13.834649 0.690905 BFGS: 919 16:40:02 13.731776 0.687937 BFGS: 920 16:40:02 13.629346 0.684974 BFGS: 921 16:40:02 13.527359 0.682016 BFGS: 922 16:40:02 13.425813 0.679063 BFGS: 923 16:40:02 13.324709 0.676114 BFGS: 924 16:40:02 13.224044 0.673170 BFGS: 925 16:40:03 13.123820 0.670231 BFGS: 926 16:40:03 13.024034 0.667297 BFGS: 927 16:40:03 12.924687 0.664367 BFGS: 928 16:40:03 12.825777 0.661442 BFGS: 929 16:40:03 12.727303 0.658522 BFGS: 930 16:40:03 12.629266 0.655606 BFGS: 931 16:40:03 12.531664 0.652695 BFGS: 932 16:40:03 12.434496 0.649789 BFGS: 933 16:40:03 12.337762 0.646887 BFGS: 934 16:40:03 12.241462 0.643990 BFGS: 935 16:40:03 12.145594 0.641098 BFGS: 936 16:40:04 12.050157 0.638211 BFGS: 937 16:40:04 11.955152 0.635328 BFGS: 938 16:40:04 11.860577 0.632449 BFGS: 939 16:40:04 11.766431 0.629576 BFGS: 940 16:40:04 11.672715 0.626707 BFGS: 941 16:40:04 11.579426 0.623842 BFGS: 942 16:40:04 11.486565 0.620983 BFGS: 943 16:40:04 11.394131 0.618128 BFGS: 944 16:40:04 11.302123 0.615277 BFGS: 945 16:40:05 11.210540 0.612431 BFGS: 946 16:40:05 11.119382 0.609590 BFGS: 947 16:40:05 11.028648 0.606753 BFGS: 948 16:40:05 10.938337 0.603920 BFGS: 949 16:40:05 10.848449 0.601093 BFGS: 950 16:40:05 10.758983 0.598270 BFGS: 951 16:40:05 10.669938 0.595451 BFGS: 952 16:40:05 10.581313 0.592637 BFGS: 953 16:40:05 10.493109 0.589827 BFGS: 954 16:40:05 10.405323 0.587022 BFGS: 955 16:40:06 10.317956 0.584222 BFGS: 956 16:40:06 10.231007 0.581426 BFGS: 957 16:40:06 10.144475 0.578634 BFGS: 958 16:40:06 10.058359 0.575847 BFGS: 959 16:40:06 9.972659 0.573065 BFGS: 960 16:40:06 9.887375 0.570287 BFGS: 961 16:40:06 9.802504 0.567513 BFGS: 962 16:40:06 9.718048 0.564744 BFGS: 963 16:40:06 9.634004 0.561979 BFGS: 964 16:40:06 9.550373 0.559219 BFGS: 965 16:40:06 9.467153 0.556463 BFGS: 966 16:40:06 9.384345 0.553712 BFGS: 967 16:40:06 9.301947 0.550965 BFGS: 968 16:40:06 9.219959 0.548222 BFGS: 969 16:40:06 9.138379 0.545484 BFGS: 970 16:40:06 9.057208 0.542751 BFGS: 971 16:40:06 8.976445 0.540021 BFGS: 972 16:40:07 8.896089 0.537296 BFGS: 973 16:40:07 8.816139 0.534576 BFGS: 974 16:40:07 8.736595 0.531860 BFGS: 975 16:40:07 8.657456 0.529148 BFGS: 976 16:40:07 8.578722 0.526440 BFGS: 977 16:40:07 8.500391 0.523737 BFGS: 978 16:40:07 8.422463 0.521038 BFGS: 979 16:40:07 8.344938 0.518344 BFGS: 980 16:40:07 8.267815 0.515654 BFGS: 981 16:40:07 8.191093 0.512968 BFGS: 982 16:40:07 8.114771 0.510287 BFGS: 983 16:40:07 8.038849 0.507609 BFGS: 984 16:40:07 7.963326 0.504936 BFGS: 985 16:40:07 7.888202 0.502268 BFGS: 986 16:40:07 7.813476 0.499604 BFGS: 987 16:40:08 7.739147 0.496944 BFGS: 988 16:40:08 7.665215 0.494288 BFGS: 989 16:40:08 7.591679 0.491636 BFGS: 990 16:40:08 7.518538 0.488989 BFGS: 991 16:40:08 7.445792 0.486346 BFGS: 992 16:40:08 7.373440 0.483707 BFGS: 993 16:40:08 7.301481 0.481073 BFGS: 994 16:40:08 7.229915 0.478442 BFGS: 995 16:40:08 7.158742 0.475816 BFGS: 996 16:40:08 7.087960 0.473194 BFGS: 997 16:40:08 7.017568 0.470577 BFGS: 998 16:40:08 6.947568 0.467963 BFGS: 999 16:40:08 6.877956 0.465354 BFGS: 1000 16:40:08 6.808734 0.462749 BFGS: 1001 16:40:08 6.739900 0.460148 BFGS: 1002 16:40:08 6.671454 0.457551 BFGS: 1003 16:40:09 6.603395 0.454958 BFGS: 1004 16:40:09 6.535723 0.452370 BFGS: 1005 16:40:09 6.468437 0.449786 BFGS: 1006 16:40:09 6.401536 0.447205 BFGS: 1007 16:40:09 6.335019 0.444629 BFGS: 1008 16:40:09 6.268887 0.442057 BFGS: 1009 16:40:09 6.203138 0.439490 BFGS: 1010 16:40:09 6.137772 0.436926 BFGS: 1011 16:40:09 6.072788 0.434366 BFGS: 1012 16:40:09 6.008186 0.431811 BFGS: 1013 16:40:09 5.943964 0.429259 BFGS: 1014 16:40:09 5.880123 0.426712 BFGS: 1015 16:40:10 5.816662 0.424168 BFGS: 1016 16:40:10 5.753580 0.421629 BFGS: 1017 16:40:10 5.690877 0.419094 BFGS: 1018 16:40:10 5.628551 0.416563 BFGS: 1019 16:40:10 5.566603 0.414036 BFGS: 1020 16:40:10 5.505031 0.411513 BFGS: 1021 16:40:10 5.443836 0.408994 BFGS: 1022 16:40:10 5.383016 0.406479 BFGS: 1023 16:40:10 5.322571 0.403967 BFGS: 1024 16:40:10 5.262501 0.401460 BFGS: 1025 16:40:10 5.202804 0.398957 BFGS: 1026 16:40:10 5.143480 0.396458 BFGS: 1027 16:40:10 5.084529 0.393963 BFGS: 1028 16:40:10 5.025950 0.391472 BFGS: 1029 16:40:10 4.967742 0.388985 BFGS: 1030 16:40:10 4.909905 0.386502 BFGS: 1031 16:40:10 4.852438 0.384023 BFGS: 1032 16:40:10 4.795341 0.381548 BFGS: 1033 16:40:11 4.738612 0.379076 BFGS: 1034 16:40:11 4.682252 0.376609 BFGS: 1035 16:40:11 4.626260 0.374145 BFGS: 1036 16:40:11 4.570635 0.371686 BFGS: 1037 16:40:11 4.515377 0.369230 BFGS: 1038 16:40:11 4.460485 0.366779 BFGS: 1039 16:40:11 4.405958 0.364331 BFGS: 1040 16:40:11 4.351796 0.361887 BFGS: 1041 16:40:11 4.297999 0.359447 BFGS: 1042 16:40:11 4.244565 0.357011 BFGS: 1043 16:40:11 4.191494 0.354578 BFGS: 1044 16:40:11 4.138786 0.352150 BFGS: 1045 16:40:11 4.086440 0.349725 BFGS: 1046 16:40:11 4.034455 0.347305 BFGS: 1047 16:40:11 3.982831 0.344888 BFGS: 1048 16:40:11 3.931568 0.342475 BFGS: 1049 16:40:12 3.880664 0.340065 BFGS: 1050 16:40:12 3.830119 0.337660 BFGS: 1051 16:40:12 3.779933 0.335258 BFGS: 1052 16:40:12 3.730105 0.332861 BFGS: 1053 16:40:12 3.680634 0.330467 BFGS: 1054 16:40:12 3.631520 0.328076 BFGS: 1055 16:40:12 3.582762 0.325690 BFGS: 1056 16:40:12 3.534361 0.323307 BFGS: 1057 16:40:12 3.486314 0.320928 BFGS: 1058 16:40:12 3.438622 0.318553 BFGS: 1059 16:40:12 3.391284 0.316182 BFGS: 1060 16:40:13 3.344299 0.313814 BFGS: 1061 16:40:13 3.297668 0.311451 BFGS: 1062 16:40:13 3.251388 0.309090 BFGS: 1063 16:40:13 3.205461 0.306734 BFGS: 1064 16:40:13 3.159885 0.304381 BFGS: 1065 16:40:13 3.114659 0.302033 BFGS: 1066 16:40:13 3.069784 0.299687 BFGS: 1067 16:40:13 3.025258 0.297346 BFGS: 1068 16:40:13 2.981081 0.295008 BFGS: 1069 16:40:13 2.937253 0.292674 BFGS: 1070 16:40:13 2.893773 0.290343 BFGS: 1071 16:40:13 2.850640 0.288017 BFGS: 1072 16:40:13 2.807854 0.285693 BFGS: 1073 16:40:13 2.765414 0.283374 BFGS: 1074 16:40:13 2.723320 0.281058 BFGS: 1075 16:40:13 2.681571 0.278746 BFGS: 1076 16:40:14 2.640167 0.276437 BFGS: 1077 16:40:14 2.599107 0.274133 BFGS: 1078 16:40:14 2.558391 0.271831 BFGS: 1079 16:40:14 2.518018 0.269534 BFGS: 1080 16:40:14 2.477987 0.267240 BFGS: 1081 16:40:14 2.438298 0.264949 BFGS: 1082 16:40:14 2.398950 0.262663 BFGS: 1083 16:40:14 2.359944 0.260379 BFGS: 1084 16:40:14 2.321277 0.258100 BFGS: 1085 16:40:14 2.282951 0.255824 BFGS: 1086 16:40:14 2.244964 0.253551 BFGS: 1087 16:40:14 2.207315 0.251282 BFGS: 1088 16:40:14 2.170005 0.249017 BFGS: 1089 16:40:14 2.133033 0.246755 BFGS: 1090 16:40:14 2.096397 0.244497 BFGS: 1091 16:40:15 2.060099 0.242242 BFGS: 1092 16:40:15 2.024136 0.239991 BFGS: 1093 16:40:15 1.988509 0.237743 BFGS: 1094 16:40:15 1.953217 0.235499 BFGS: 1095 16:40:15 1.918260 0.233259 BFGS: 1096 16:40:15 1.883636 0.231022 BFGS: 1097 16:40:15 1.849346 0.228788 BFGS: 1098 16:40:15 1.815389 0.226558 BFGS: 1099 16:40:15 1.781765 0.224331 BFGS: 1100 16:40:15 1.748472 0.222108 BFGS: 1101 16:40:15 1.715511 0.219889 BFGS: 1102 16:40:15 1.682881 0.217673 BFGS: 1103 16:40:15 1.650581 0.215460 BFGS: 1104 16:40:15 1.618611 0.213251 BFGS: 1105 16:40:15 1.586970 0.211045 BFGS: 1106 16:40:16 1.555658 0.208842 BFGS: 1107 16:40:16 1.524674 0.206644 BFGS: 1108 16:40:16 1.494018 0.204448 BFGS: 1109 16:40:16 1.463690 0.202256 BFGS: 1110 16:40:16 1.433688 0.200067 BFGS: 1111 16:40:16 1.404012 0.197882 BFGS: 1112 16:40:16 1.374663 0.195700 BFGS: 1113 16:40:16 1.345638 0.193522 BFGS: 1114 16:40:16 1.316938 0.191347 BFGS: 1115 16:40:16 1.288563 0.189175 BFGS: 1116 16:40:16 1.260511 0.187007 BFGS: 1117 16:40:16 1.232783 0.184842 BFGS: 1118 16:40:16 1.205377 0.182681 BFGS: 1119 16:40:16 1.178293 0.180522 BFGS: 1120 16:40:16 1.151531 0.178368 BFGS: 1121 16:40:16 1.125091 0.176216 BFGS: 1122 16:40:17 1.098971 0.174068 BFGS: 1123 16:40:17 1.073171 0.171923 BFGS: 1124 16:40:17 1.047691 0.169782 BFGS: 1125 16:40:17 1.022530 0.167644 BFGS: 1126 16:40:17 0.997688 0.165509 BFGS: 1127 16:40:17 0.973165 0.163377 BFGS: 1128 16:40:17 0.948959 0.161249 BFGS: 1129 16:40:17 0.925070 0.159124 BFGS: 1130 16:40:17 0.901498 0.157002 BFGS: 1131 16:40:17 0.878243 0.154884 BFGS: 1132 16:40:17 0.855303 0.152769 BFGS: 1133 16:40:17 0.832678 0.150657 BFGS: 1134 16:40:17 0.810369 0.148549 BFGS: 1135 16:40:17 0.788373 0.146443 BFGS: 1136 16:40:17 0.766692 0.144341 BFGS: 1137 16:40:17 0.745324 0.142243 BFGS: 1138 16:40:17 0.724268 0.140147 BFGS: 1139 16:40:17 0.703525 0.138055 BFGS: 1140 16:40:18 0.683095 0.135966 BFGS: 1141 16:40:18 0.662975 0.133880 BFGS: 1142 16:40:18 0.643166 0.131797 BFGS: 1143 16:40:18 0.623668 0.129718 BFGS: 1144 16:40:18 0.604480 0.127642 BFGS: 1145 16:40:18 0.585602 0.125569 BFGS: 1146 16:40:18 0.567032 0.123499 BFGS: 1147 16:40:18 0.548771 0.121432 BFGS: 1148 16:40:18 0.530818 0.119369 BFGS: 1149 16:40:18 0.513173 0.117308 BFGS: 1150 16:40:18 0.495835 0.115251 BFGS: 1151 16:40:18 0.478804 0.113197 BFGS: 1152 16:40:18 0.462078 0.111146 BFGS: 1153 16:40:18 0.445659 0.109099 BFGS: 1154 16:40:18 0.429545 0.107054 BFGS: 1155 16:40:18 0.413735 0.105013 BFGS: 1156 16:40:18 0.398230 0.102974 BFGS: 1157 16:40:18 0.383029 0.100939 BFGS: 1158 16:40:19 0.368131 0.098907 BFGS: 1159 16:40:19 0.353536 0.096878 BFGS: 1160 16:40:19 0.339243 0.094852 BFGS: 1161 16:40:19 0.325253 0.092830 BFGS: 1162 16:40:19 0.311564 0.090810 BFGS: 1163 16:40:19 0.298176 0.088793 BFGS: 1164 16:40:19 0.285089 0.086780 BFGS: 1165 16:40:19 0.272302 0.084769 BFGS: 1166 16:40:19 0.259815 0.082762 BFGS: 1167 16:40:19 0.247627 0.080758 BFGS: 1168 16:40:19 0.235737 0.078756 BFGS: 1169 16:40:19 0.224146 0.076758 BFGS: 1170 16:40:19 0.212853 0.074763 BFGS: 1171 16:40:19 0.201858 0.072771 BFGS: 1172 16:40:19 0.191159 0.070782 BFGS: 1173 16:40:20 0.180757 0.068796 BFGS: 1174 16:40:20 0.170651 0.066812 BFGS: 1175 16:40:20 0.160840 0.064832 BFGS: 1176 16:40:20 0.151325 0.062855 BFGS: 1177 16:40:20 0.142104 0.060881 BFGS: 1178 16:40:20 0.133178 0.058910 BFGS: 1179 16:40:20 0.124546 0.056942 BFGS: 1180 16:40:20 0.116206 0.054976 BFGS: 1181 16:40:20 0.108160 0.053014 BFGS: 1182 16:40:20 0.100407 0.051055 BFGS: 1183 16:40:20 0.092945 0.049098 BFGS: 1184 16:40:20 0.085775 0.047145 BFGS: 1185 16:40:20 0.078896 0.045194 BFGS: 1186 16:40:20 0.072308 0.043247 BFGS: 1187 16:40:20 0.066010 0.041302 BFGS: 1188 16:40:20 0.060003 0.039360 BFGS: 1189 16:40:20 0.054284 0.037421 BFGS: 1190 16:40:20 0.048855 0.035485 BFGS: 1191 16:40:20 0.043714 0.033552 BFGS: 1192 16:40:20 0.038861 0.031622 BFGS: 1193 16:40:21 0.034296 0.029695 BFGS: 1194 16:40:21 0.030018 0.027770 BFGS: 1195 16:40:21 0.026027 0.025848 BFGS: 1196 16:40:21 0.022322 0.023929 BFGS: 1197 16:40:21 0.018904 0.022013 BFGS: 1198 16:40:21 0.015771 0.020099 BFGS: 1199 16:40:21 0.012923 0.018189 BFGS: 1200 16:40:21 0.010359 0.016281 BFGS: 1201 16:40:21 0.008080 0.014376 BFGS: 1202 16:40:21 0.006085 0.012473 BFGS: 1203 16:40:21 0.004374 0.010573 BFGS: 1204 16:40:21 0.002945 0.008676 BFGS: 1205 16:40:21 0.001799 0.006781 BFGS: 1206 16:40:21 0.000936 0.004888 BFGS: 1207 16:40:21 0.000354 0.002998 BFGS: 1208 16:40:21 0.000053 0.001466 BFGS: 1209 16:40:21 0.000004 0.000591 BFGS: 1210 16:40:21 0.000001 0.000524 BFGS: 1211 16:40:21 0.000000 0.000391 BFGS: 1212 16:40:21 0.000000 0.000251 BFGS: 1213 16:40:21 -0.000000 0.000000 BFGS: 1214 16:40:21 -0.000000 0.000000 Minimization converged after 1214 steps. Maximum force component: 1.9825162580651639e-13 eV/Angstrom Maximum stress component: 3.799902268837386e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.14848486e-33] [5.00000000e-01 7.50000000e-01 1.56253444e-33] [1.22893821e-33 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.82909666e-01 6.82909666e-01 6.82909666e-01] [3.17090334e-01 3.17090334e-01 6.82909666e-01] [3.17090334e-01 6.82909666e-01 3.17090334e-01] [6.82909666e-01 3.17090334e-01 3.17090334e-01] [1.82909666e-01 1.82909666e-01 8.17090334e-01] [8.17090334e-01 8.17090334e-01 8.17090334e-01] [1.82909666e-01 8.17090334e-01 1.82909666e-01] [8.17090334e-01 1.82909666e-01 1.82909666e-01] [3.17090334e-01 3.17090334e-01 3.17090334e-01] [6.82909666e-01 6.82909666e-01 3.17090334e-01] [6.82909666e-01 3.17090334e-01 6.82909666e-01] [3.17090334e-01 6.82909666e-01 6.82909666e-01] [8.17090334e-01 8.17090334e-01 1.82909666e-01] [1.82909666e-01 1.82909666e-01 1.82909666e-01] [8.17090334e-01 1.82909666e-01 8.17090334e-01] [1.82909666e-01 8.17090334e-01 8.17090334e-01] [0.00000000e+00 3.09863904e-01 1.16232977e-01] [0.00000000e+00 6.90136096e-01 1.16232977e-01] [8.26304923e-34 3.09863904e-01 8.83767023e-01] [5.02254219e-34 6.90136096e-01 8.83767023e-01] [1.16232977e-01 0.00000000e+00 3.09863904e-01] [1.16232977e-01 0.00000000e+00 6.90136096e-01] [8.83767023e-01 6.51056017e-34 3.09863904e-01] [8.83767023e-01 3.38549129e-33 6.90136096e-01] [3.09863904e-01 1.16232977e-01 1.26955923e-33] [6.90136096e-01 1.16232977e-01 1.13934803e-33] [3.09863904e-01 8.83767023e-01 1.71878788e-32] [6.90136096e-01 8.83767023e-01 1.90108357e-32] [8.09863904e-01 5.00000000e-01 3.83767023e-01] [1.90136096e-01 5.00000000e-01 3.83767023e-01] [8.09863904e-01 5.00000000e-01 6.16232977e-01] [1.90136096e-01 5.00000000e-01 6.16232977e-01] [5.00000000e-01 6.16232977e-01 1.90136096e-01] [5.00000000e-01 6.16232977e-01 8.09863904e-01] [5.00000000e-01 3.83767023e-01 1.90136096e-01] [5.00000000e-01 3.83767023e-01 8.09863904e-01] [6.16232977e-01 8.09863904e-01 5.00000000e-01] [6.16232977e-01 1.90136096e-01 5.00000000e-01] [3.83767023e-01 8.09863904e-01 5.00000000e-01] [3.83767023e-01 1.90136096e-01 5.00000000e-01]] cellpar = Cell([[23.665305522661896, 2.598535127604291e-31, -6.62074523247393e-32], [-5.372484892938549e-32, 23.665305522661896, 4.900961999718371e-17], [1.778705336284564e-32, 4.900961999718374e-17, 23.665305522661896]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.98251626e-13 -1.98251626e-13 -1.98251626e-13] [ 1.98251626e-13 1.98251626e-13 -1.98251626e-13] [ 1.98251626e-13 -1.98251626e-13 1.98251626e-13] [-1.98251626e-13 1.98251626e-13 1.98251626e-13] [-1.98251626e-13 -1.98251626e-13 1.98251626e-13] [ 1.98251626e-13 1.98251626e-13 1.98251626e-13] [-1.98251626e-13 1.98251626e-13 -1.98251626e-13] [ 1.98251626e-13 -1.98251626e-13 -1.98251626e-13] [ 1.98251626e-13 1.98251626e-13 1.98251626e-13] [-1.98251626e-13 -1.98251626e-13 1.98251626e-13] [-1.98251626e-13 1.98251626e-13 -1.98251626e-13] [ 1.98251626e-13 -1.98251626e-13 -1.98251626e-13] [ 1.98251626e-13 1.98251626e-13 -1.98251626e-13] [-1.98251626e-13 -1.98251626e-13 -1.98251626e-13] [ 1.98251626e-13 -1.98251626e-13 1.98251626e-13] [-1.98251626e-13 1.98251626e-13 1.98251626e-13] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.79990227e-16 -3.79990227e-16 -3.79990227e-16 6.95155221e-32 -1.16467926e-64 5.20684181e-65] energy per atom = -1.351575856065408e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0