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 15:17:28 778.540628 21.2605 BFGS: 1 15:17:28 774.870878 21.1468 BFGS: 2 15:17:28 771.286779 21.0346 BFGS: 3 15:17:28 767.771239 20.9233 BFGS: 4 15:17:28 764.313540 20.8168 BFGS: 5 15:17:29 760.907531 20.7114 BFGS: 6 15:17:29 757.547192 20.6074 BFGS: 7 15:17:29 754.227233 20.5097 BFGS: 8 15:17:29 750.943561 20.4127 BFGS: 9 15:17:29 747.692917 20.3165 BFGS: 10 15:17:29 744.472666 20.2209 BFGS: 11 15:17:30 741.280503 20.1289 BFGS: 12 15:17:30 738.112521 20.0402 BFGS: 13 15:17:30 734.966128 19.9518 BFGS: 14 15:17:30 731.840555 19.8638 BFGS: 15 15:17:30 728.735091 19.7761 BFGS: 16 15:17:31 725.649085 19.6886 BFGS: 17 15:17:31 722.581942 19.6015 BFGS: 18 15:17:31 719.533093 19.5160 BFGS: 19 15:17:31 716.502129 19.4337 BFGS: 20 15:17:31 713.489374 19.3517 BFGS: 21 15:17:32 710.494222 19.2700 BFGS: 22 15:17:32 707.516139 19.1887 BFGS: 23 15:17:32 704.554653 19.1076 BFGS: 24 15:17:32 701.609344 19.0268 BFGS: 25 15:17:33 698.679832 18.9462 BFGS: 26 15:17:33 695.765773 18.8660 BFGS: 27 15:17:33 692.866854 18.7860 BFGS: 28 15:17:33 689.982792 18.7063 BFGS: 29 15:17:33 687.113325 18.6269 BFGS: 30 15:17:33 684.258212 18.5477 BFGS: 31 15:17:34 681.417233 18.4688 BFGS: 32 15:17:34 678.590184 18.3902 BFGS: 33 15:17:34 675.776875 18.3118 BFGS: 34 15:17:34 672.977132 18.2337 BFGS: 35 15:17:34 670.190791 18.1558 BFGS: 36 15:17:35 667.417701 18.0782 BFGS: 37 15:17:35 664.657717 18.0012 BFGS: 38 15:17:35 661.910298 17.9291 BFGS: 39 15:17:35 659.175269 17.8573 BFGS: 40 15:17:35 656.452475 17.7857 BFGS: 41 15:17:36 653.741773 17.7143 BFGS: 42 15:17:36 651.043028 17.6432 BFGS: 43 15:17:36 648.356114 17.5723 BFGS: 44 15:17:36 645.680912 17.5017 BFGS: 45 15:17:36 643.017315 17.4313 BFGS: 46 15:17:37 640.365218 17.3611 BFGS: 47 15:17:37 637.724525 17.2912 BFGS: 48 15:17:37 635.095148 17.2214 BFGS: 49 15:17:37 632.477002 17.1519 BFGS: 50 15:17:38 629.870007 17.0827 BFGS: 51 15:17:38 627.274088 17.0136 BFGS: 52 15:17:38 624.689087 16.9465 BFGS: 53 15:17:38 622.114899 16.8802 BFGS: 54 15:17:38 619.551494 16.8143 BFGS: 55 15:17:39 616.998719 16.7501 BFGS: 56 15:17:39 614.456696 16.6861 BFGS: 57 15:17:39 611.925378 16.6223 BFGS: 58 15:17:39 609.404706 16.5587 BFGS: 59 15:17:39 606.894617 16.4954 BFGS: 60 15:17:40 604.395040 16.4323 BFGS: 61 15:17:40 601.905908 16.3694 BFGS: 62 15:17:40 599.427147 16.3067 BFGS: 63 15:17:40 596.958686 16.2442 BFGS: 64 15:17:40 594.500455 16.1819 BFGS: 65 15:17:41 592.052382 16.1199 BFGS: 66 15:17:41 589.614399 16.0580 BFGS: 67 15:17:41 587.186437 15.9964 BFGS: 68 15:17:41 584.768431 15.9349 BFGS: 69 15:17:41 582.360315 15.8737 BFGS: 70 15:17:42 579.962018 15.8130 BFGS: 71 15:17:42 577.573426 15.7527 BFGS: 72 15:17:42 575.194481 15.6927 BFGS: 73 15:17:42 572.825122 15.6328 BFGS: 74 15:17:42 570.465290 15.5732 BFGS: 75 15:17:43 568.114926 15.5137 BFGS: 76 15:17:43 565.773976 15.4544 BFGS: 77 15:17:43 563.442384 15.3954 BFGS: 78 15:17:43 561.120099 15.3365 BFGS: 79 15:17:43 558.807069 15.2778 BFGS: 80 15:17:44 556.503245 15.2193 BFGS: 81 15:17:44 554.208578 15.1610 BFGS: 82 15:17:44 551.923022 15.1029 BFGS: 83 15:17:44 549.646532 15.0450 BFGS: 84 15:17:45 547.379061 14.9872 BFGS: 85 15:17:45 545.120569 14.9297 BFGS: 86 15:17:45 542.871011 14.8723 BFGS: 87 15:17:45 540.630347 14.8151 BFGS: 88 15:17:45 538.398536 14.7581 BFGS: 89 15:17:46 536.175538 14.7013 BFGS: 90 15:17:46 533.961316 14.6447 BFGS: 91 15:17:46 531.755832 14.5882 BFGS: 92 15:17:46 529.559047 14.5319 BFGS: 93 15:17:46 527.370926 14.4758 BFGS: 94 15:17:47 525.191434 14.4199 BFGS: 95 15:17:47 523.020534 14.3641 BFGS: 96 15:17:47 520.858193 14.3085 BFGS: 97 15:17:47 518.704377 14.2531 BFGS: 98 15:17:47 516.559053 14.1979 BFGS: 99 15:17:48 514.422187 14.1428 BFGS: 100 15:17:48 512.293747 14.0879 BFGS: 101 15:17:48 510.173702 14.0332 BFGS: 102 15:17:48 508.062020 13.9787 BFGS: 103 15:17:48 505.958670 13.9243 BFGS: 104 15:17:49 503.863622 13.8701 BFGS: 105 15:17:49 501.776845 13.8161 BFGS: 106 15:17:49 499.698310 13.7622 BFGS: 107 15:17:49 497.627987 13.7085 BFGS: 108 15:17:50 495.565847 13.6550 BFGS: 109 15:17:50 493.511862 13.6016 BFGS: 110 15:17:50 491.466002 13.5484 BFGS: 111 15:17:50 489.428240 13.4953 BFGS: 112 15:17:50 487.398548 13.4425 BFGS: 113 15:17:51 485.376898 13.3897 BFGS: 114 15:17:51 483.363263 13.3372 BFGS: 115 15:17:51 481.357615 13.2848 BFGS: 116 15:17:51 479.359928 13.2326 BFGS: 117 15:17:51 477.370176 13.1805 BFGS: 118 15:17:52 475.388331 13.1286 BFGS: 119 15:17:52 473.414367 13.0768 BFGS: 120 15:17:52 471.448259 13.0252 BFGS: 121 15:17:52 469.489980 12.9738 BFGS: 122 15:17:52 467.539506 12.9225 BFGS: 123 15:17:53 465.596810 12.8714 BFGS: 124 15:17:53 463.661867 12.8204 BFGS: 125 15:17:53 461.734653 12.7696 BFGS: 126 15:17:53 459.815142 12.7189 BFGS: 127 15:17:53 457.903310 12.6684 BFGS: 128 15:17:54 455.999131 12.6181 BFGS: 129 15:17:54 454.102582 12.5679 BFGS: 130 15:17:54 452.213639 12.5178 BFGS: 131 15:17:54 450.332276 12.4679 BFGS: 132 15:17:54 448.458471 12.4182 BFGS: 133 15:17:55 446.592199 12.3685 BFGS: 134 15:17:55 444.733437 12.3191 BFGS: 135 15:17:55 442.882160 12.2698 BFGS: 136 15:17:55 441.038346 12.2206 BFGS: 137 15:17:55 439.201972 12.1716 BFGS: 138 15:17:56 437.373013 12.1228 BFGS: 139 15:17:56 435.551447 12.0741 BFGS: 140 15:17:56 433.737251 12.0255 BFGS: 141 15:17:56 431.930403 11.9771 BFGS: 142 15:17:56 430.130878 11.9288 BFGS: 143 15:17:57 428.338656 11.8807 BFGS: 144 15:17:57 426.553712 11.8327 BFGS: 145 15:17:57 424.776026 11.7848 BFGS: 146 15:17:57 423.005574 11.7371 BFGS: 147 15:17:58 421.242334 11.6895 BFGS: 148 15:17:58 419.486285 11.6421 BFGS: 149 15:17:58 417.737404 11.5948 BFGS: 150 15:17:58 415.995670 11.5477 BFGS: 151 15:17:59 414.261060 11.5007 BFGS: 152 15:17:59 412.533553 11.4538 BFGS: 153 15:17:59 410.813128 11.4071 BFGS: 154 15:17:59 409.099762 11.3605 BFGS: 155 15:18:00 407.393435 11.3141 BFGS: 156 15:18:00 405.694126 11.2678 BFGS: 157 15:18:00 404.001812 11.2216 BFGS: 158 15:18:01 402.316473 11.1756 BFGS: 159 15:18:01 400.638088 11.1297 BFGS: 160 15:18:01 398.966637 11.0839 BFGS: 161 15:18:01 397.302097 11.0383 BFGS: 162 15:18:02 395.644448 10.9928 BFGS: 163 15:18:02 393.993671 10.9474 BFGS: 164 15:18:02 392.349743 10.9022 BFGS: 165 15:18:02 390.712645 10.8571 BFGS: 166 15:18:03 389.082357 10.8121 BFGS: 167 15:18:03 387.458857 10.7673 BFGS: 168 15:18:03 385.842126 10.7226 BFGS: 169 15:18:03 384.232143 10.6780 BFGS: 170 15:18:03 382.628889 10.6335 BFGS: 171 15:18:04 381.032343 10.5892 BFGS: 172 15:18:04 379.442486 10.5450 BFGS: 173 15:18:04 377.859298 10.5010 BFGS: 174 15:18:04 376.282758 10.4571 BFGS: 175 15:18:05 374.712847 10.4133 BFGS: 176 15:18:05 373.149547 10.3696 BFGS: 177 15:18:05 371.592836 10.3260 BFGS: 178 15:18:05 370.042696 10.2826 BFGS: 179 15:18:05 368.499107 10.2393 BFGS: 180 15:18:06 366.962051 10.1961 BFGS: 181 15:18:06 365.431507 10.1531 BFGS: 182 15:18:06 363.907457 10.1102 BFGS: 183 15:18:06 362.389881 10.0674 BFGS: 184 15:18:06 360.878761 10.0247 BFGS: 185 15:18:07 359.374078 9.9821 BFGS: 186 15:18:07 357.875813 9.9397 BFGS: 187 15:18:07 356.383946 9.8974 BFGS: 188 15:18:07 354.898460 9.8552 BFGS: 189 15:18:08 353.419336 9.8132 BFGS: 190 15:18:08 351.946555 9.7712 BFGS: 191 15:18:08 350.480099 9.7294 BFGS: 192 15:18:08 349.019949 9.6877 BFGS: 193 15:18:08 347.566088 9.6461 BFGS: 194 15:18:09 346.118496 9.6046 BFGS: 195 15:18:09 344.677155 9.5633 BFGS: 196 15:18:09 343.242048 9.5221 BFGS: 197 15:18:09 341.813156 9.4809 BFGS: 198 15:18:09 340.390462 9.4400 BFGS: 199 15:18:10 338.973947 9.3991 BFGS: 200 15:18:10 337.563593 9.3583 BFGS: 201 15:18:10 336.159384 9.3177 BFGS: 202 15:18:10 334.761300 9.2771 BFGS: 203 15:18:10 333.369325 9.2367 BFGS: 204 15:18:11 331.983441 9.1964 BFGS: 205 15:18:11 330.603630 9.1562 BFGS: 206 15:18:11 329.229874 9.1162 BFGS: 207 15:18:11 327.862158 9.0762 BFGS: 208 15:18:11 326.500462 9.0364 BFGS: 209 15:18:12 325.144771 8.9966 BFGS: 210 15:18:12 323.795066 8.9570 BFGS: 211 15:18:12 322.451330 8.9175 BFGS: 212 15:18:12 321.113547 8.8781 BFGS: 213 15:18:12 319.781700 8.8388 BFGS: 214 15:18:13 318.455771 8.7996 BFGS: 215 15:18:13 317.135744 8.7606 BFGS: 216 15:18:13 315.821602 8.7216 BFGS: 217 15:18:13 314.513328 8.6828 BFGS: 218 15:18:13 313.210905 8.6440 BFGS: 219 15:18:14 311.914317 8.6054 BFGS: 220 15:18:14 310.623547 8.5669 BFGS: 221 15:18:14 309.338579 8.5285 BFGS: 222 15:18:14 308.059397 8.4902 BFGS: 223 15:18:15 306.785983 8.4520 BFGS: 224 15:18:15 305.518322 8.4139 BFGS: 225 15:18:15 304.256397 8.3759 BFGS: 226 15:18:15 303.000192 8.3380 BFGS: 227 15:18:15 301.749691 8.3002 BFGS: 228 15:18:16 300.504878 8.2625 BFGS: 229 15:18:16 299.265737 8.2250 BFGS: 230 15:18:16 298.032252 8.1875 BFGS: 231 15:18:16 296.804407 8.1502 BFGS: 232 15:18:16 295.582186 8.1129 BFGS: 233 15:18:17 294.365574 8.0758 BFGS: 234 15:18:17 293.154554 8.0387 BFGS: 235 15:18:17 291.949110 8.0018 BFGS: 236 15:18:17 290.749229 7.9649 BFGS: 237 15:18:17 289.554893 7.9282 BFGS: 238 15:18:18 288.366087 7.8916 BFGS: 239 15:18:18 287.182796 7.8550 BFGS: 240 15:18:18 286.005004 7.8186 BFGS: 241 15:18:18 284.832697 7.7822 BFGS: 242 15:18:18 283.665858 7.7460 BFGS: 243 15:18:19 282.504472 7.7099 BFGS: 244 15:18:19 281.348526 7.6738 BFGS: 245 15:18:19 280.198002 7.6379 BFGS: 246 15:18:19 279.052886 7.6021 BFGS: 247 15:18:19 277.913164 7.5663 BFGS: 248 15:18:20 276.778820 7.5307 BFGS: 249 15:18:20 275.649839 7.4951 BFGS: 250 15:18:20 274.526206 7.4597 BFGS: 251 15:18:20 273.407908 7.4243 BFGS: 252 15:18:21 272.294928 7.3891 BFGS: 253 15:18:21 271.187252 7.3539 BFGS: 254 15:18:21 270.084866 7.3189 BFGS: 255 15:18:21 268.987755 7.2839 BFGS: 256 15:18:21 267.895904 7.2490 BFGS: 257 15:18:22 266.809299 7.2142 BFGS: 258 15:18:22 265.727905 7.1800 BFGS: 259 15:18:22 264.651966 7.1462 BFGS: 260 15:18:22 263.581624 7.1126 BFGS: 261 15:18:22 262.516805 7.0790 BFGS: 262 15:18:23 261.457445 7.0455 BFGS: 263 15:18:23 260.403485 7.0122 BFGS: 264 15:18:23 259.354870 6.9789 BFGS: 265 15:18:23 258.311549 6.9458 BFGS: 266 15:18:23 257.273475 6.9127 BFGS: 267 15:18:24 256.240606 6.8798 BFGS: 268 15:18:24 255.212902 6.8470 BFGS: 269 15:18:24 254.190324 6.8142 BFGS: 270 15:18:24 253.172838 6.7816 BFGS: 271 15:18:24 252.160410 6.7491 BFGS: 272 15:18:25 251.153010 6.7166 BFGS: 273 15:18:25 250.150608 6.6843 BFGS: 274 15:18:25 249.153176 6.6520 BFGS: 275 15:18:25 248.160689 6.6199 BFGS: 276 15:18:25 247.173120 6.5878 BFGS: 277 15:18:26 246.190446 6.5558 BFGS: 278 15:18:26 245.212644 6.5240 BFGS: 279 15:18:26 244.239693 6.4922 BFGS: 280 15:18:26 243.271570 6.4605 BFGS: 281 15:18:26 242.308255 6.4288 BFGS: 282 15:18:27 241.349730 6.3973 BFGS: 283 15:18:27 240.395974 6.3659 BFGS: 284 15:18:27 239.446969 6.3345 BFGS: 285 15:18:27 238.502698 6.3033 BFGS: 286 15:18:27 237.563143 6.2721 BFGS: 287 15:18:28 236.628288 6.2410 BFGS: 288 15:18:28 235.698115 6.2100 BFGS: 289 15:18:28 234.772608 6.1791 BFGS: 290 15:18:28 233.851752 6.1482 BFGS: 291 15:18:28 232.935532 6.1175 BFGS: 292 15:18:29 232.023931 6.0868 BFGS: 293 15:18:29 231.116936 6.0562 BFGS: 294 15:18:29 230.214531 6.0257 BFGS: 295 15:18:29 229.316702 5.9953 BFGS: 296 15:18:29 228.423436 5.9649 BFGS: 297 15:18:30 227.534717 5.9347 BFGS: 298 15:18:30 226.650533 5.9045 BFGS: 299 15:18:30 225.770869 5.8744 BFGS: 300 15:18:30 224.895712 5.8444 BFGS: 301 15:18:30 224.025050 5.8144 BFGS: 302 15:18:31 223.158868 5.7846 BFGS: 303 15:18:31 222.297155 5.7548 BFGS: 304 15:18:31 221.439896 5.7251 BFGS: 305 15:18:31 220.587080 5.6954 BFGS: 306 15:18:32 219.738694 5.6659 BFGS: 307 15:18:32 218.894700 5.6371 BFGS: 308 15:18:32 218.055073 5.6093 BFGS: 309 15:18:32 217.219956 5.5817 BFGS: 310 15:18:32 216.389294 5.5541 BFGS: 311 15:18:33 215.563037 5.5266 BFGS: 312 15:18:33 214.741141 5.4992 BFGS: 313 15:18:33 213.923563 5.4719 BFGS: 314 15:18:33 213.110264 5.4447 BFGS: 315 15:18:33 212.301208 5.4176 BFGS: 316 15:18:34 211.496364 5.3906 BFGS: 317 15:18:34 210.695699 5.3637 BFGS: 318 15:18:34 209.899185 5.3369 BFGS: 319 15:18:34 209.106796 5.3101 BFGS: 320 15:18:34 208.318505 5.2834 BFGS: 321 15:18:35 207.534289 5.2568 BFGS: 322 15:18:35 206.754125 5.2303 BFGS: 323 15:18:35 205.977940 5.2053 BFGS: 324 15:18:35 205.205060 5.1813 BFGS: 325 15:18:35 204.435182 5.1574 BFGS: 326 15:18:36 203.668314 5.1335 BFGS: 327 15:18:36 202.904467 5.1097 BFGS: 328 15:18:36 202.143653 5.0860 BFGS: 329 15:18:36 201.385880 5.0623 BFGS: 330 15:18:36 200.631159 5.0388 BFGS: 331 15:18:37 199.879499 5.0152 BFGS: 332 15:18:37 199.130910 4.9918 BFGS: 333 15:18:37 198.385399 4.9684 BFGS: 334 15:18:37 197.642975 4.9451 BFGS: 335 15:18:37 196.903646 4.9218 BFGS: 336 15:18:38 196.167418 4.8986 BFGS: 337 15:18:38 195.434300 4.8755 BFGS: 338 15:18:38 194.704298 4.8524 BFGS: 339 15:18:38 193.977417 4.8294 BFGS: 340 15:18:38 193.253664 4.8064 BFGS: 341 15:18:39 192.533045 4.7835 BFGS: 342 15:18:39 191.815563 4.7607 BFGS: 343 15:18:39 191.101225 4.7379 BFGS: 344 15:18:39 190.390034 4.7152 BFGS: 345 15:18:39 189.681995 4.6925 BFGS: 346 15:18:40 188.977111 4.6699 BFGS: 347 15:18:40 188.275386 4.6474 BFGS: 348 15:18:40 187.576823 4.6249 BFGS: 349 15:18:40 186.881424 4.6025 BFGS: 350 15:18:40 186.189192 4.5801 BFGS: 351 15:18:41 185.500129 4.5578 BFGS: 352 15:18:41 184.814236 4.5356 BFGS: 353 15:18:41 184.131517 4.5134 BFGS: 354 15:18:41 183.451970 4.4912 BFGS: 355 15:18:41 182.775598 4.4691 BFGS: 356 15:18:42 182.102401 4.4471 BFGS: 357 15:18:42 181.432379 4.4252 BFGS: 358 15:18:42 180.765532 4.4033 BFGS: 359 15:18:42 180.101860 4.3814 BFGS: 360 15:18:43 179.441363 4.3596 BFGS: 361 15:18:43 178.784039 4.3379 BFGS: 362 15:18:43 178.129889 4.3162 BFGS: 363 15:18:43 177.478910 4.2945 BFGS: 364 15:18:43 176.831100 4.2730 BFGS: 365 15:18:44 176.186459 4.2515 BFGS: 366 15:18:44 175.544984 4.2300 BFGS: 367 15:18:44 174.906674 4.2086 BFGS: 368 15:18:44 174.271524 4.1872 BFGS: 369 15:18:44 173.639534 4.1659 BFGS: 370 15:18:45 173.010700 4.1447 BFGS: 371 15:18:45 172.385019 4.1235 BFGS: 372 15:18:45 171.762488 4.1023 BFGS: 373 15:18:45 171.143104 4.0812 BFGS: 374 15:18:45 170.526862 4.0602 BFGS: 375 15:18:46 169.913759 4.0392 BFGS: 376 15:18:46 169.303754 4.0194 BFGS: 377 15:18:46 168.696413 4.0014 BFGS: 378 15:18:46 168.091498 3.9834 BFGS: 379 15:18:46 167.488976 3.9656 BFGS: 380 15:18:47 166.888826 3.9478 BFGS: 381 15:18:47 166.291032 3.9302 BFGS: 382 15:18:47 165.695583 3.9126 BFGS: 383 15:18:47 165.102472 3.8950 BFGS: 384 15:18:47 164.511694 3.8776 BFGS: 385 15:18:48 163.923245 3.8602 BFGS: 386 15:18:48 163.337124 3.8429 BFGS: 387 15:18:48 162.753330 3.8257 BFGS: 388 15:18:48 162.171863 3.8085 BFGS: 389 15:18:48 161.592724 3.7914 BFGS: 390 15:18:49 161.015915 3.7744 BFGS: 391 15:18:49 160.441437 3.7574 BFGS: 392 15:18:49 159.869293 3.7405 BFGS: 393 15:18:49 159.299484 3.7236 BFGS: 394 15:18:49 158.732015 3.7068 BFGS: 395 15:18:50 158.166887 3.6901 BFGS: 396 15:18:50 157.604103 3.6734 BFGS: 397 15:18:50 157.043666 3.6567 BFGS: 398 15:18:50 156.485580 3.6402 BFGS: 399 15:18:50 155.929847 3.6236 BFGS: 400 15:18:51 155.376470 3.6071 BFGS: 401 15:18:51 154.825421 3.5917 BFGS: 402 15:18:51 154.276331 3.5783 BFGS: 403 15:18:51 153.729075 3.5649 BFGS: 404 15:18:51 153.183645 3.5516 BFGS: 405 15:18:52 152.640036 3.5383 BFGS: 406 15:18:52 152.098242 3.5252 BFGS: 407 15:18:52 151.558260 3.5121 BFGS: 408 15:18:52 151.020088 3.4990 BFGS: 409 15:18:53 150.483724 3.4861 BFGS: 410 15:18:53 149.949167 3.4731 BFGS: 411 15:18:53 149.416417 3.4603 BFGS: 412 15:18:53 148.885474 3.4475 BFGS: 413 15:18:53 148.356337 3.4347 BFGS: 414 15:18:54 147.829009 3.4220 BFGS: 415 15:18:54 147.303489 3.4093 BFGS: 416 15:18:54 146.779736 3.3975 BFGS: 417 15:18:54 146.257736 3.3859 BFGS: 418 15:18:54 145.737398 3.3761 BFGS: 419 15:18:55 145.218689 3.3665 BFGS: 420 15:18:55 144.701614 3.3570 BFGS: 421 15:18:55 144.186162 3.3475 BFGS: 422 15:18:55 143.672326 3.3379 BFGS: 423 15:18:55 143.160099 3.3284 BFGS: 424 15:18:56 142.649473 3.3190 BFGS: 425 15:18:56 142.140442 3.3095 BFGS: 426 15:18:56 141.633001 3.3000 BFGS: 427 15:18:56 141.127142 3.2906 BFGS: 428 15:18:56 140.622861 3.2812 BFGS: 429 15:18:57 140.120152 3.2718 BFGS: 430 15:18:57 139.619008 3.2624 BFGS: 431 15:18:57 139.119424 3.2530 BFGS: 432 15:18:57 138.621395 3.2436 BFGS: 433 15:18:57 138.124916 3.2343 BFGS: 434 15:18:58 137.629979 3.2249 BFGS: 435 15:18:58 137.136581 3.2156 BFGS: 436 15:18:58 136.644714 3.2063 BFGS: 437 15:18:58 136.154375 3.1971 BFGS: 438 15:18:58 135.665558 3.1878 BFGS: 439 15:18:59 135.178257 3.1786 BFGS: 440 15:18:59 134.692467 3.1693 BFGS: 441 15:18:59 134.208183 3.1601 BFGS: 442 15:18:59 133.725399 3.1509 BFGS: 443 15:18:59 133.244111 3.1418 BFGS: 444 15:19:00 132.764313 3.1326 BFGS: 445 15:19:00 132.286000 3.1235 BFGS: 446 15:19:00 131.809167 3.1143 BFGS: 447 15:19:00 131.333810 3.1052 BFGS: 448 15:19:00 130.859923 3.0962 BFGS: 449 15:19:01 130.387502 3.0871 BFGS: 450 15:19:01 129.916541 3.0780 BFGS: 451 15:19:01 129.447036 3.0690 BFGS: 452 15:19:01 128.978983 3.0600 BFGS: 453 15:19:02 128.512376 3.0510 BFGS: 454 15:19:02 128.047211 3.0420 BFGS: 455 15:19:02 127.583484 3.0331 BFGS: 456 15:19:02 127.121190 3.0241 BFGS: 457 15:19:02 126.660324 3.0152 BFGS: 458 15:19:03 126.200883 3.0063 BFGS: 459 15:19:03 125.742861 2.9974 BFGS: 460 15:19:03 125.286255 2.9885 BFGS: 461 15:19:03 124.831060 2.9797 BFGS: 462 15:19:04 124.377273 2.9708 BFGS: 463 15:19:04 123.924888 2.9620 BFGS: 464 15:19:04 123.473903 2.9532 BFGS: 465 15:19:04 123.024312 2.9444 BFGS: 466 15:19:04 122.576111 2.9357 BFGS: 467 15:19:05 122.129298 2.9269 BFGS: 468 15:19:05 121.683867 2.9182 BFGS: 469 15:19:05 121.239815 2.9095 BFGS: 470 15:19:05 120.797137 2.9008 BFGS: 471 15:19:05 120.355831 2.8921 BFGS: 472 15:19:06 119.915893 2.8835 BFGS: 473 15:19:06 119.477317 2.8748 BFGS: 474 15:19:06 119.040102 2.8662 BFGS: 475 15:19:06 118.604242 2.8576 BFGS: 476 15:19:06 118.169735 2.8490 BFGS: 477 15:19:07 117.736576 2.8405 BFGS: 478 15:19:07 117.304763 2.8319 BFGS: 479 15:19:07 116.874291 2.8234 BFGS: 480 15:19:07 116.445156 2.8149 BFGS: 481 15:19:07 116.017357 2.8064 BFGS: 482 15:19:08 115.590888 2.7979 BFGS: 483 15:19:08 115.165746 2.7894 BFGS: 484 15:19:08 114.741928 2.7810 BFGS: 485 15:19:08 114.319431 2.7726 BFGS: 486 15:19:08 113.898251 2.7642 BFGS: 487 15:19:09 113.478385 2.7558 BFGS: 488 15:19:09 113.059829 2.7474 BFGS: 489 15:19:09 112.642580 2.7390 BFGS: 490 15:19:09 112.226634 2.7307 BFGS: 491 15:19:09 111.811989 2.7224 BFGS: 492 15:19:10 111.398641 2.7141 BFGS: 493 15:19:10 110.986588 2.7058 BFGS: 494 15:19:10 110.575824 2.6975 BFGS: 495 15:19:10 110.166349 2.6893 BFGS: 496 15:19:10 109.758157 2.6810 BFGS: 497 15:19:11 109.351247 2.6728 BFGS: 498 15:19:11 108.945614 2.6646 BFGS: 499 15:19:11 108.541257 2.6564 BFGS: 500 15:19:11 108.138171 2.6483 BFGS: 501 15:19:11 107.736354 2.6401 BFGS: 502 15:19:12 107.335802 2.6320 BFGS: 503 15:19:12 106.936513 2.6239 BFGS: 504 15:19:12 106.538483 2.6158 BFGS: 505 15:19:12 106.141710 2.6077 BFGS: 506 15:19:12 105.746190 2.5996 BFGS: 507 15:19:13 105.351921 2.5916 BFGS: 508 15:19:13 104.958899 2.5835 BFGS: 509 15:19:13 104.567121 2.5755 BFGS: 510 15:19:13 104.176586 2.5675 BFGS: 511 15:19:14 103.787288 2.5595 BFGS: 512 15:19:14 103.399227 2.5516 BFGS: 513 15:19:14 103.012398 2.5436 BFGS: 514 15:19:14 102.626799 2.5357 BFGS: 515 15:19:14 102.242427 2.5278 BFGS: 516 15:19:15 101.859280 2.5199 BFGS: 517 15:19:15 101.477353 2.5120 BFGS: 518 15:19:15 101.096645 2.5041 BFGS: 519 15:19:15 100.717153 2.4963 BFGS: 520 15:19:15 100.338874 2.4885 BFGS: 521 15:19:16 99.961804 2.4806 BFGS: 522 15:19:16 99.585942 2.4728 BFGS: 523 15:19:16 99.211285 2.4650 BFGS: 524 15:19:16 98.837829 2.4573 BFGS: 525 15:19:16 98.465572 2.4495 BFGS: 526 15:19:17 98.094511 2.4418 BFGS: 527 15:19:17 97.724644 2.4341 BFGS: 528 15:19:17 97.355967 2.4264 BFGS: 529 15:19:17 96.988479 2.4187 BFGS: 530 15:19:17 96.622176 2.4110 BFGS: 531 15:19:18 96.257056 2.4033 BFGS: 532 15:19:18 95.893115 2.3957 BFGS: 533 15:19:18 95.530352 2.3881 BFGS: 534 15:19:18 95.168764 2.3805 BFGS: 535 15:19:18 94.808348 2.3729 BFGS: 536 15:19:19 94.449101 2.3653 BFGS: 537 15:19:19 94.091021 2.3577 BFGS: 538 15:19:19 93.734105 2.3502 BFGS: 539 15:19:19 93.378350 2.3426 BFGS: 540 15:19:19 93.023755 2.3351 BFGS: 541 15:19:20 92.670316 2.3276 BFGS: 542 15:19:20 92.318031 2.3201 BFGS: 543 15:19:20 91.966897 2.3127 BFGS: 544 15:19:20 91.616912 2.3052 BFGS: 545 15:19:20 91.268073 2.2978 BFGS: 546 15:19:21 90.920378 2.2904 BFGS: 547 15:19:21 90.573823 2.2829 BFGS: 548 15:19:21 90.228408 2.2755 BFGS: 549 15:19:21 89.884128 2.2682 BFGS: 550 15:19:22 89.540982 2.2608 BFGS: 551 15:19:22 89.198967 2.2535 BFGS: 552 15:19:22 88.858080 2.2462 BFGS: 553 15:19:22 88.518301 2.2394 BFGS: 554 15:19:22 88.179635 2.2326 BFGS: 555 15:19:23 87.842078 2.2258 BFGS: 556 15:19:23 87.505625 2.2190 BFGS: 557 15:19:23 87.170271 2.2123 BFGS: 558 15:19:23 86.836009 2.2056 BFGS: 559 15:19:23 86.502836 2.1989 BFGS: 560 15:19:24 86.170747 2.1922 BFGS: 561 15:19:24 85.839735 2.1855 BFGS: 562 15:19:24 85.509796 2.1789 BFGS: 563 15:19:24 85.180926 2.1723 BFGS: 564 15:19:25 84.853118 2.1657 BFGS: 565 15:19:25 84.526369 2.1591 BFGS: 566 15:19:25 84.200673 2.1525 BFGS: 567 15:19:25 83.876025 2.1459 BFGS: 568 15:19:25 83.552420 2.1394 BFGS: 569 15:19:26 83.229854 2.1329 BFGS: 570 15:19:26 82.908323 2.1264 BFGS: 571 15:19:26 82.587820 2.1199 BFGS: 572 15:19:26 82.268342 2.1134 BFGS: 573 15:19:26 81.949884 2.1070 BFGS: 574 15:19:26 81.632441 2.1005 BFGS: 575 15:19:26 81.316008 2.0941 BFGS: 576 15:19:27 81.000583 2.0877 BFGS: 577 15:19:27 80.686159 2.0813 BFGS: 578 15:19:27 80.372732 2.0750 BFGS: 579 15:19:27 80.060299 2.0686 BFGS: 580 15:19:27 79.748855 2.0623 BFGS: 581 15:19:28 79.438395 2.0560 BFGS: 582 15:19:28 79.128916 2.0497 BFGS: 583 15:19:28 78.820414 2.0434 BFGS: 584 15:19:28 78.512884 2.0371 BFGS: 585 15:19:28 78.206322 2.0309 BFGS: 586 15:19:29 77.900725 2.0246 BFGS: 587 15:19:29 77.596089 2.0184 BFGS: 588 15:19:29 77.292409 2.0122 BFGS: 589 15:19:29 76.989683 2.0060 BFGS: 590 15:19:30 76.687905 1.9999 BFGS: 591 15:19:30 76.387063 1.9941 BFGS: 592 15:19:30 76.087210 1.9884 BFGS: 593 15:19:30 75.788336 1.9826 BFGS: 594 15:19:30 75.490428 1.9769 BFGS: 595 15:19:31 75.193477 1.9712 BFGS: 596 15:19:31 74.897472 1.9656 BFGS: 597 15:19:31 74.602403 1.9599 BFGS: 598 15:19:31 74.308261 1.9543 BFGS: 599 15:19:31 74.015037 1.9487 BFGS: 600 15:19:32 73.722722 1.9431 BFGS: 601 15:19:32 73.431308 1.9375 BFGS: 602 15:19:32 73.140785 1.9320 BFGS: 603 15:19:32 72.851147 1.9265 BFGS: 604 15:19:33 72.562385 1.9210 BFGS: 605 15:19:33 72.274492 1.9155 BFGS: 606 15:19:33 71.987461 1.9101 BFGS: 607 15:19:33 71.701284 1.9046 BFGS: 608 15:19:33 71.415956 1.8992 BFGS: 609 15:19:34 71.131469 1.8938 BFGS: 610 15:19:34 70.847817 1.8885 BFGS: 611 15:19:34 70.564993 1.8831 BFGS: 612 15:19:34 70.282993 1.8778 BFGS: 613 15:19:34 70.001809 1.8725 BFGS: 614 15:19:35 69.721437 1.8672 BFGS: 615 15:19:35 69.441871 1.8619 BFGS: 616 15:19:35 69.163106 1.8566 BFGS: 617 15:19:35 68.885136 1.8514 BFGS: 618 15:19:35 68.607957 1.8461 BFGS: 619 15:19:36 68.331563 1.8409 BFGS: 620 15:19:36 68.055951 1.8358 BFGS: 621 15:19:36 67.781115 1.8306 BFGS: 622 15:19:36 67.507051 1.8254 BFGS: 623 15:19:36 67.233755 1.8203 BFGS: 624 15:19:37 66.961223 1.8152 BFGS: 625 15:19:37 66.689451 1.8101 BFGS: 626 15:19:37 66.418435 1.8050 BFGS: 627 15:19:37 66.148171 1.7999 BFGS: 628 15:19:37 65.878655 1.7949 BFGS: 629 15:19:38 65.609885 1.7898 BFGS: 630 15:19:38 65.341856 1.7848 BFGS: 631 15:19:38 65.074566 1.7798 BFGS: 632 15:19:38 64.808010 1.7748 BFGS: 633 15:19:39 64.542187 1.7698 BFGS: 634 15:19:39 64.277092 1.7649 BFGS: 635 15:19:39 64.012724 1.7599 BFGS: 636 15:19:39 63.749079 1.7550 BFGS: 637 15:19:40 63.486154 1.7501 BFGS: 638 15:19:40 63.223947 1.7452 BFGS: 639 15:19:40 62.962456 1.7403 BFGS: 640 15:19:40 62.701677 1.7354 BFGS: 641 15:19:41 62.441609 1.7306 BFGS: 642 15:19:41 62.182248 1.7257 BFGS: 643 15:19:41 61.923594 1.7209 BFGS: 644 15:19:41 61.665643 1.7161 BFGS: 645 15:19:42 61.408393 1.7113 BFGS: 646 15:19:42 61.151843 1.7065 BFGS: 647 15:19:42 60.895991 1.7017 BFGS: 648 15:19:42 60.640834 1.6970 BFGS: 649 15:19:42 60.386370 1.6922 BFGS: 650 15:19:43 60.132598 1.6875 BFGS: 651 15:19:43 59.879517 1.6827 BFGS: 652 15:19:43 59.627124 1.6780 BFGS: 653 15:19:43 59.375417 1.6733 BFGS: 654 15:19:44 59.124396 1.6687 BFGS: 655 15:19:44 58.874058 1.6640 BFGS: 656 15:19:44 58.624403 1.6593 BFGS: 657 15:19:44 58.375428 1.6547 BFGS: 658 15:19:45 58.127132 1.6500 BFGS: 659 15:19:45 57.879514 1.6454 BFGS: 660 15:19:45 57.632573 1.6408 BFGS: 661 15:19:45 57.386307 1.6362 BFGS: 662 15:19:45 57.140714 1.6316 BFGS: 663 15:19:46 56.895795 1.6270 BFGS: 664 15:19:46 56.651547 1.6225 BFGS: 665 15:19:46 56.407969 1.6179 BFGS: 666 15:19:46 56.165061 1.6134 BFGS: 667 15:19:47 55.922821 1.6088 BFGS: 668 15:19:47 55.681248 1.6043 BFGS: 669 15:19:47 55.440341 1.5998 BFGS: 670 15:19:47 55.200098 1.5953 BFGS: 671 15:19:48 54.960520 1.5908 BFGS: 672 15:19:48 54.721605 1.5863 BFGS: 673 15:19:48 54.483352 1.5819 BFGS: 674 15:19:48 54.245760 1.5774 BFGS: 675 15:19:49 54.008829 1.5730 BFGS: 676 15:19:49 53.772556 1.5685 BFGS: 677 15:19:49 53.536942 1.5641 BFGS: 678 15:19:49 53.301985 1.5597 BFGS: 679 15:19:50 53.067685 1.5553 BFGS: 680 15:19:50 52.834041 1.5509 BFGS: 681 15:19:50 52.601052 1.5465 BFGS: 682 15:19:50 52.368717 1.5421 BFGS: 683 15:19:51 52.137035 1.5377 BFGS: 684 15:19:51 51.906005 1.5333 BFGS: 685 15:19:51 51.675627 1.5290 BFGS: 686 15:19:52 51.445901 1.5247 BFGS: 687 15:19:52 51.216824 1.5203 BFGS: 688 15:19:52 50.988396 1.5160 BFGS: 689 15:19:52 50.760617 1.5117 BFGS: 690 15:19:53 50.533485 1.5074 BFGS: 691 15:19:53 50.307001 1.5031 BFGS: 692 15:19:53 50.081162 1.4988 BFGS: 693 15:19:53 49.855969 1.4945 BFGS: 694 15:19:54 49.631420 1.4902 BFGS: 695 15:19:54 49.407516 1.4860 BFGS: 696 15:19:54 49.184254 1.4817 BFGS: 697 15:19:54 48.961634 1.4774 BFGS: 698 15:19:54 48.739656 1.4732 BFGS: 699 15:19:55 48.518319 1.4690 BFGS: 700 15:19:55 48.297621 1.4647 BFGS: 701 15:19:55 48.077562 1.4605 BFGS: 702 15:19:55 47.858142 1.4563 BFGS: 703 15:19:55 47.639360 1.4521 BFGS: 704 15:19:56 47.421214 1.4479 BFGS: 705 15:19:56 47.203704 1.4437 BFGS: 706 15:19:56 46.986829 1.4396 BFGS: 707 15:19:56 46.770588 1.4354 BFGS: 708 15:19:56 46.554981 1.4312 BFGS: 709 15:19:57 46.340006 1.4271 BFGS: 710 15:19:57 46.125664 1.4229 BFGS: 711 15:19:57 45.911952 1.4188 BFGS: 712 15:19:57 45.698871 1.4147 BFGS: 713 15:19:57 45.486419 1.4105 BFGS: 714 15:19:58 45.274595 1.4064 BFGS: 715 15:19:58 45.063399 1.4023 BFGS: 716 15:19:58 44.852830 1.3982 BFGS: 717 15:19:58 44.642887 1.3941 BFGS: 718 15:19:58 44.433569 1.3900 BFGS: 719 15:19:59 44.224875 1.3860 BFGS: 720 15:19:59 44.016805 1.3819 BFGS: 721 15:19:59 43.809357 1.3778 BFGS: 722 15:19:59 43.602530 1.3738 BFGS: 723 15:19:59 43.396325 1.3697 BFGS: 724 15:20:00 43.190739 1.3657 BFGS: 725 15:20:00 42.985771 1.3616 BFGS: 726 15:20:00 42.781422 1.3576 BFGS: 727 15:20:00 42.577690 1.3536 BFGS: 728 15:20:00 42.374574 1.3495 BFGS: 729 15:20:01 42.172073 1.3455 BFGS: 730 15:20:01 41.970187 1.3415 BFGS: 731 15:20:01 41.768913 1.3375 BFGS: 732 15:20:01 41.568252 1.3335 BFGS: 733 15:20:01 41.368203 1.3296 BFGS: 734 15:20:02 41.168764 1.3256 BFGS: 735 15:20:02 40.969935 1.3216 BFGS: 736 15:20:02 40.771714 1.3176 BFGS: 737 15:20:02 40.574101 1.3137 BFGS: 738 15:20:02 40.377094 1.3097 BFGS: 739 15:20:03 40.180694 1.3058 BFGS: 740 15:20:03 39.984898 1.3018 BFGS: 741 15:20:03 39.789705 1.2979 BFGS: 742 15:20:03 39.595116 1.2940 BFGS: 743 15:20:03 39.401128 1.2901 BFGS: 744 15:20:04 39.207741 1.2862 BFGS: 745 15:20:04 39.014954 1.2822 BFGS: 746 15:20:04 38.822765 1.2783 BFGS: 747 15:20:04 38.631174 1.2745 BFGS: 748 15:20:04 38.440181 1.2706 BFGS: 749 15:20:05 38.249783 1.2667 BFGS: 750 15:20:05 38.059979 1.2628 BFGS: 751 15:20:05 37.870770 1.2589 BFGS: 752 15:20:05 37.682153 1.2551 BFGS: 753 15:20:05 37.494129 1.2512 BFGS: 754 15:20:06 37.306695 1.2474 BFGS: 755 15:20:06 37.119850 1.2435 BFGS: 756 15:20:06 36.933595 1.2397 BFGS: 757 15:20:06 36.747927 1.2358 BFGS: 758 15:20:06 36.562846 1.2320 BFGS: 759 15:20:07 36.378351 1.2282 BFGS: 760 15:20:07 36.194440 1.2244 BFGS: 761 15:20:07 36.011113 1.2206 BFGS: 762 15:20:07 35.828369 1.2168 BFGS: 763 15:20:07 35.646206 1.2130 BFGS: 764 15:20:08 35.464624 1.2092 BFGS: 765 15:20:08 35.283622 1.2054 BFGS: 766 15:20:08 35.103198 1.2016 BFGS: 767 15:20:08 34.923352 1.1978 BFGS: 768 15:20:08 34.744082 1.1941 BFGS: 769 15:20:09 34.565388 1.1903 BFGS: 770 15:20:09 34.387268 1.1866 BFGS: 771 15:20:09 34.209722 1.1828 BFGS: 772 15:20:09 34.032748 1.1791 BFGS: 773 15:20:09 33.856346 1.1753 BFGS: 774 15:20:10 33.680514 1.1716 BFGS: 775 15:20:10 33.505251 1.1679 BFGS: 776 15:20:10 33.330557 1.1641 BFGS: 777 15:20:10 33.156431 1.1604 BFGS: 778 15:20:10 32.982870 1.1567 BFGS: 779 15:20:11 32.809876 1.1530 BFGS: 780 15:20:11 32.637445 1.1493 BFGS: 781 15:20:11 32.465578 1.1456 BFGS: 782 15:20:11 32.294273 1.1419 BFGS: 783 15:20:11 32.123530 1.1383 BFGS: 784 15:20:12 31.953346 1.1346 BFGS: 785 15:20:12 31.783723 1.1309 BFGS: 786 15:20:12 31.614657 1.1273 BFGS: 787 15:20:12 31.446149 1.1236 BFGS: 788 15:20:12 31.278197 1.1199 BFGS: 789 15:20:13 31.110801 1.1163 BFGS: 790 15:20:13 30.943959 1.1127 BFGS: 791 15:20:13 30.777670 1.1090 BFGS: 792 15:20:13 30.611934 1.1054 BFGS: 793 15:20:13 30.446748 1.1018 BFGS: 794 15:20:14 30.282114 1.0981 BFGS: 795 15:20:14 30.118029 1.0945 BFGS: 796 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15:21:23 0.901498 0.1570 BFGS: 1131 15:21:23 0.878243 0.1549 BFGS: 1132 15:21:23 0.855303 0.1528 BFGS: 1133 15:21:23 0.832678 0.1507 BFGS: 1134 15:21:23 0.810369 0.1485 BFGS: 1135 15:21:24 0.788373 0.1464 BFGS: 1136 15:21:24 0.766692 0.1443 BFGS: 1137 15:21:24 0.745324 0.1422 BFGS: 1138 15:21:24 0.724268 0.1401 BFGS: 1139 15:21:24 0.703525 0.1381 BFGS: 1140 15:21:25 0.683095 0.1360 BFGS: 1141 15:21:25 0.662975 0.1339 BFGS: 1142 15:21:25 0.643166 0.1318 BFGS: 1143 15:21:25 0.623668 0.1297 BFGS: 1144 15:21:25 0.604480 0.1276 BFGS: 1145 15:21:26 0.585602 0.1256 BFGS: 1146 15:21:26 0.567032 0.1235 BFGS: 1147 15:21:26 0.548771 0.1214 BFGS: 1148 15:21:26 0.530818 0.1194 BFGS: 1149 15:21:26 0.513173 0.1173 BFGS: 1150 15:21:27 0.495835 0.1153 BFGS: 1151 15:21:27 0.478804 0.1132 BFGS: 1152 15:21:27 0.462078 0.1111 BFGS: 1153 15:21:27 0.445659 0.1091 BFGS: 1154 15:21:27 0.429545 0.1071 BFGS: 1155 15:21:28 0.413735 0.1050 BFGS: 1156 15:21:28 0.398230 0.1030 BFGS: 1157 15:21:28 0.383029 0.1009 BFGS: 1158 15:21:28 0.368131 0.0989 BFGS: 1159 15:21:29 0.353536 0.0969 BFGS: 1160 15:21:29 0.339243 0.0949 BFGS: 1161 15:21:29 0.325253 0.0928 BFGS: 1162 15:21:30 0.311564 0.0908 BFGS: 1163 15:21:30 0.298176 0.0888 BFGS: 1164 15:21:30 0.285089 0.0868 BFGS: 1165 15:21:30 0.272302 0.0848 BFGS: 1166 15:21:31 0.259815 0.0828 BFGS: 1167 15:21:31 0.247627 0.0808 BFGS: 1168 15:21:31 0.235737 0.0788 BFGS: 1169 15:21:31 0.224146 0.0768 BFGS: 1170 15:21:32 0.212853 0.0748 BFGS: 1171 15:21:32 0.201858 0.0728 BFGS: 1172 15:21:32 0.191159 0.0708 BFGS: 1173 15:21:33 0.180757 0.0688 BFGS: 1174 15:21:33 0.170651 0.0668 BFGS: 1175 15:21:33 0.160840 0.0648 BFGS: 1176 15:21:33 0.151325 0.0629 BFGS: 1177 15:21:34 0.142104 0.0609 BFGS: 1178 15:21:34 0.133178 0.0589 BFGS: 1179 15:21:34 0.124546 0.0569 BFGS: 1180 15:21:34 0.116206 0.0550 BFGS: 1181 15:21:35 0.108160 0.0530 BFGS: 1182 15:21:35 0.100407 0.0511 BFGS: 1183 15:21:35 0.092945 0.0491 BFGS: 1184 15:21:36 0.085775 0.0471 BFGS: 1185 15:21:36 0.078896 0.0452 BFGS: 1186 15:21:36 0.072308 0.0432 BFGS: 1187 15:21:36 0.066010 0.0413 BFGS: 1188 15:21:37 0.060003 0.0394 BFGS: 1189 15:21:37 0.054284 0.0374 BFGS: 1190 15:21:37 0.048855 0.0355 BFGS: 1191 15:21:38 0.043714 0.0336 BFGS: 1192 15:21:38 0.038861 0.0316 BFGS: 1193 15:21:38 0.034296 0.0297 BFGS: 1194 15:21:38 0.030018 0.0278 BFGS: 1195 15:21:39 0.026027 0.0258 BFGS: 1196 15:21:39 0.022322 0.0239 BFGS: 1197 15:21:39 0.018904 0.0220 BFGS: 1198 15:21:39 0.015771 0.0201 BFGS: 1199 15:21:40 0.012923 0.0182 BFGS: 1200 15:21:40 0.010359 0.0163 BFGS: 1201 15:21:40 0.008080 0.0144 BFGS: 1202 15:21:40 0.006085 0.0125 BFGS: 1203 15:21:40 0.004374 0.0106 BFGS: 1204 15:21:41 0.002945 0.0087 BFGS: 1205 15:21:41 0.001799 0.0068 BFGS: 1206 15:21:41 0.000936 0.0049 BFGS: 1207 15:21:41 0.000354 0.0030 BFGS: 1208 15:21:41 0.000053 0.0015 BFGS: 1209 15:21:42 0.000004 0.0006 BFGS: 1210 15:21:42 0.000001 0.0005 BFGS: 1211 15:21:42 0.000000 0.0004 BFGS: 1212 15:21:42 0.000000 0.0003 BFGS: 1213 15:21:42 -0.000000 0.0000 BFGS: 1214 15:21:43 -0.000000 0.0000 Minimization converged after 1214 steps. Maximum force component: 1.9765725552163404e-13 eV/Angstrom Maximum stress component: 3.7885099335419516e-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 6.51056017e-34] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.19596485e-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] [1.09855411e-33 3.09863904e-01 1.16232977e-01] [7.60537269e-34 6.90136096e-01 1.16232977e-01] [1.09838263e-33 3.09863904e-01 8.83767023e-01] [0.00000000e+00 6.90136096e-01 8.83767023e-01] [1.16232977e-01 1.30211203e-33 3.09863904e-01] [1.16232977e-01 0.00000000e+00 6.90136096e-01] [8.83767023e-01 0.00000000e+00 3.09863904e-01] [8.83767023e-01 0.00000000e+00 6.90136096e-01] [3.09863904e-01 1.16232977e-01 0.00000000e+00] [6.90136096e-01 1.16232977e-01 0.00000000e+00] [3.09863904e-01 8.83767023e-01 2.08337925e-33] [6.90136096e-01 8.83767023e-01 0.00000000e+00] [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, 1.2067960210094734e-30, 2.4726232106799216e-31], [1.600872248357844e-31, 23.665305522661896, -8.236149856748286e-17], [3.8718944508190206e-31, -8.23614985674825e-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] [-1.97657256e-13 -1.97657256e-13 -1.97657256e-13] [ 1.97657256e-13 1.97657256e-13 -1.97657256e-13] [ 1.97657256e-13 -1.97657256e-13 1.97657256e-13] [-1.97657256e-13 1.97657256e-13 1.97657256e-13] [-1.97657256e-13 -1.97657256e-13 1.97657256e-13] [ 1.97657256e-13 1.97657256e-13 1.97657256e-13] [-1.97657256e-13 1.97657256e-13 -1.97657256e-13] [ 1.97657256e-13 -1.97657256e-13 -1.97657256e-13] [ 1.97657256e-13 1.97657256e-13 1.97657256e-13] [-1.97657256e-13 -1.97657256e-13 1.97657256e-13] [-1.97657256e-13 1.97657256e-13 -1.97657256e-13] [ 1.97657256e-13 -1.97657256e-13 -1.97657256e-13] [ 1.97657256e-13 1.97657256e-13 -1.97657256e-13] [-1.97657256e-13 -1.97657256e-13 -1.97657256e-13] [ 1.97657256e-13 -1.97657256e-13 1.97657256e-13] [-1.97657256e-13 1.97657256e-13 1.97657256e-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 = [-3.78850993e-16 -3.78850993e-16 -3.78850993e-16 -5.42018276e-32 -4.58516524e-37 -6.58839962e-53] energy per atom = -1.1584935909132068e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0