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 14:21:42 778.540628 21.2605 BFGS: 1 14:21:43 774.870878 21.1468 BFGS: 2 14:21:43 771.286779 21.0346 BFGS: 3 14:21:43 767.771239 20.9233 BFGS: 4 14:21:43 764.313540 20.8168 BFGS: 5 14:21:43 760.907531 20.7114 BFGS: 6 14:21:43 757.547192 20.6074 BFGS: 7 14:21:43 754.227233 20.5097 BFGS: 8 14:21:43 750.943561 20.4127 BFGS: 9 14:21:43 747.692917 20.3165 BFGS: 10 14:21:43 744.472666 20.2209 BFGS: 11 14:21:43 741.280503 20.1289 BFGS: 12 14:21:43 738.112521 20.0402 BFGS: 13 14:21:43 734.966128 19.9518 BFGS: 14 14:21:43 731.840555 19.8638 BFGS: 15 14:21:43 728.735091 19.7761 BFGS: 16 14:21:43 725.649085 19.6886 BFGS: 17 14:21:43 722.581942 19.6015 BFGS: 18 14:21:43 719.533093 19.5160 BFGS: 19 14:21:44 716.502129 19.4337 BFGS: 20 14:21:44 713.489374 19.3517 BFGS: 21 14:21:44 710.494222 19.2700 BFGS: 22 14:21:44 707.516139 19.1887 BFGS: 23 14:21:44 704.554653 19.1076 BFGS: 24 14:21:44 701.609344 19.0268 BFGS: 25 14:21:44 698.679832 18.9462 BFGS: 26 14:21:44 695.765773 18.8660 BFGS: 27 14:21:44 692.866854 18.7860 BFGS: 28 14:21:44 689.982792 18.7063 BFGS: 29 14:21:44 687.113325 18.6269 BFGS: 30 14:21:44 684.258212 18.5477 BFGS: 31 14:21:44 681.417233 18.4688 BFGS: 32 14:21:44 678.590184 18.3902 BFGS: 33 14:21:44 675.776875 18.3118 BFGS: 34 14:21:44 672.977132 18.2337 BFGS: 35 14:21:44 670.190791 18.1558 BFGS: 36 14:21:44 667.417701 18.0782 BFGS: 37 14:21:45 664.657717 18.0012 BFGS: 38 14:21:45 661.910298 17.9291 BFGS: 39 14:21:45 659.175269 17.8573 BFGS: 40 14:21:45 656.452475 17.7857 BFGS: 41 14:21:45 653.741773 17.7143 BFGS: 42 14:21:45 651.043028 17.6432 BFGS: 43 14:21:46 648.356114 17.5723 BFGS: 44 14:21:46 645.680912 17.5017 BFGS: 45 14:21:46 643.017315 17.4313 BFGS: 46 14:21:46 640.365218 17.3611 BFGS: 47 14:21:46 637.724525 17.2912 BFGS: 48 14:21:47 635.095148 17.2214 BFGS: 49 14:21:47 632.477002 17.1519 BFGS: 50 14:21:47 629.870007 17.0827 BFGS: 51 14:21:47 627.274088 17.0136 BFGS: 52 14:21:47 624.689087 16.9465 BFGS: 53 14:21:47 622.114899 16.8802 BFGS: 54 14:21:48 619.551494 16.8143 BFGS: 55 14:21:48 616.998719 16.7501 BFGS: 56 14:21:48 614.456696 16.6861 BFGS: 57 14:21:48 611.925378 16.6223 BFGS: 58 14:21:48 609.404706 16.5587 BFGS: 59 14:21:48 606.894617 16.4954 BFGS: 60 14:21:49 604.395040 16.4323 BFGS: 61 14:21:49 601.905908 16.3694 BFGS: 62 14:21:49 599.427147 16.3067 BFGS: 63 14:21:49 596.958686 16.2442 BFGS: 64 14:21:49 594.500455 16.1819 BFGS: 65 14:21:50 592.052382 16.1199 BFGS: 66 14:21:50 589.614399 16.0580 BFGS: 67 14:21:50 587.186437 15.9964 BFGS: 68 14:21:50 584.768431 15.9349 BFGS: 69 14:21:50 582.360315 15.8737 BFGS: 70 14:21:50 579.962018 15.8130 BFGS: 71 14:21:50 577.573426 15.7527 BFGS: 72 14:21:50 575.194481 15.6927 BFGS: 73 14:21:50 572.825122 15.6328 BFGS: 74 14:21:50 570.465290 15.5732 BFGS: 75 14:21:50 568.114926 15.5137 BFGS: 76 14:21:50 565.773976 15.4544 BFGS: 77 14:21:51 563.442384 15.3954 BFGS: 78 14:21:51 561.120099 15.3365 BFGS: 79 14:21:51 558.807069 15.2778 BFGS: 80 14:21:51 556.503245 15.2193 BFGS: 81 14:21:51 554.208578 15.1610 BFGS: 82 14:21:51 551.923022 15.1029 BFGS: 83 14:21:51 549.646532 15.0450 BFGS: 84 14:21:51 547.379061 14.9872 BFGS: 85 14:21:51 545.120569 14.9297 BFGS: 86 14:21:51 542.871011 14.8723 BFGS: 87 14:21:51 540.630347 14.8151 BFGS: 88 14:21:51 538.398536 14.7581 BFGS: 89 14:21:51 536.175538 14.7013 BFGS: 90 14:21:51 533.961316 14.6447 BFGS: 91 14:21:51 531.755832 14.5882 BFGS: 92 14:21:51 529.559047 14.5319 BFGS: 93 14:21:51 527.370926 14.4758 BFGS: 94 14:21:51 525.191434 14.4199 BFGS: 95 14:21:51 523.020534 14.3641 BFGS: 96 14:21:51 520.858193 14.3085 BFGS: 97 14:21:51 518.704377 14.2531 BFGS: 98 14:21:51 516.559053 14.1979 BFGS: 99 14:21:52 514.422187 14.1428 BFGS: 100 14:21:52 512.293747 14.0879 BFGS: 101 14:21:52 510.173702 14.0332 BFGS: 102 14:21:52 508.062020 13.9787 BFGS: 103 14:21:52 505.958670 13.9243 BFGS: 104 14:21:52 503.863622 13.8701 BFGS: 105 14:21:52 501.776845 13.8161 BFGS: 106 14:21:52 499.698310 13.7622 BFGS: 107 14:21:52 497.627987 13.7085 BFGS: 108 14:21:52 495.565847 13.6550 BFGS: 109 14:21:52 493.511862 13.6016 BFGS: 110 14:21:52 491.466002 13.5484 BFGS: 111 14:21:52 489.428240 13.4953 BFGS: 112 14:21:52 487.398548 13.4425 BFGS: 113 14:21:52 485.376898 13.3897 BFGS: 114 14:21:52 483.363263 13.3372 BFGS: 115 14:21:52 481.357615 13.2848 BFGS: 116 14:21:52 479.359928 13.2326 BFGS: 117 14:21:53 477.370176 13.1805 BFGS: 118 14:21:53 475.388331 13.1286 BFGS: 119 14:21:53 473.414367 13.0768 BFGS: 120 14:21:53 471.448259 13.0252 BFGS: 121 14:21:53 469.489980 12.9738 BFGS: 122 14:21:53 467.539506 12.9225 BFGS: 123 14:21:53 465.596810 12.8714 BFGS: 124 14:21:53 463.661867 12.8204 BFGS: 125 14:21:53 461.734653 12.7696 BFGS: 126 14:21:53 459.815142 12.7189 BFGS: 127 14:21:53 457.903310 12.6684 BFGS: 128 14:21:53 455.999131 12.6181 BFGS: 129 14:21:53 454.102582 12.5679 BFGS: 130 14:21:53 452.213639 12.5178 BFGS: 131 14:21:53 450.332276 12.4679 BFGS: 132 14:21:53 448.458471 12.4182 BFGS: 133 14:21:54 446.592199 12.3685 BFGS: 134 14:21:54 444.733437 12.3191 BFGS: 135 14:21:54 442.882160 12.2698 BFGS: 136 14:21:54 441.038346 12.2206 BFGS: 137 14:21:54 439.201972 12.1716 BFGS: 138 14:21:54 437.373013 12.1228 BFGS: 139 14:21:54 435.551447 12.0741 BFGS: 140 14:21:54 433.737251 12.0255 BFGS: 141 14:21:54 431.930403 11.9771 BFGS: 142 14:21:54 430.130878 11.9288 BFGS: 143 14:21:54 428.338656 11.8807 BFGS: 144 14:21:54 426.553712 11.8327 BFGS: 145 14:21:55 424.776026 11.7848 BFGS: 146 14:21:55 423.005574 11.7371 BFGS: 147 14:21:55 421.242334 11.6895 BFGS: 148 14:21:55 419.486285 11.6421 BFGS: 149 14:21:55 417.737404 11.5948 BFGS: 150 14:21:55 415.995670 11.5477 BFGS: 151 14:21:55 414.261060 11.5007 BFGS: 152 14:21:55 412.533553 11.4538 BFGS: 153 14:21:55 410.813128 11.4071 BFGS: 154 14:21:55 409.099762 11.3605 BFGS: 155 14:21:55 407.393435 11.3141 BFGS: 156 14:21:56 405.694126 11.2678 BFGS: 157 14:21:56 404.001812 11.2216 BFGS: 158 14:21:56 402.316473 11.1756 BFGS: 159 14:21:56 400.638088 11.1297 BFGS: 160 14:21:56 398.966637 11.0839 BFGS: 161 14:21:56 397.302097 11.0383 BFGS: 162 14:21:56 395.644448 10.9928 BFGS: 163 14:21:56 393.993671 10.9474 BFGS: 164 14:21:56 392.349743 10.9022 BFGS: 165 14:21:56 390.712645 10.8571 BFGS: 166 14:21:56 389.082357 10.8121 BFGS: 167 14:21:57 387.458857 10.7673 BFGS: 168 14:21:57 385.842126 10.7226 BFGS: 169 14:21:57 384.232143 10.6780 BFGS: 170 14:21:57 382.628889 10.6335 BFGS: 171 14:21:57 381.032343 10.5892 BFGS: 172 14:21:57 379.442486 10.5450 BFGS: 173 14:21:57 377.859298 10.5010 BFGS: 174 14:21:57 376.282758 10.4571 BFGS: 175 14:21:57 374.712847 10.4133 BFGS: 176 14:21:57 373.149547 10.3696 BFGS: 177 14:21:57 371.592836 10.3260 BFGS: 178 14:21:57 370.042696 10.2826 BFGS: 179 14:21:57 368.499107 10.2393 BFGS: 180 14:21:57 366.962051 10.1961 BFGS: 181 14:21:57 365.431507 10.1531 BFGS: 182 14:21:57 363.907457 10.1102 BFGS: 183 14:21:58 362.389881 10.0674 BFGS: 184 14:21:58 360.878761 10.0247 BFGS: 185 14:21:58 359.374078 9.9821 BFGS: 186 14:21:58 357.875813 9.9397 BFGS: 187 14:21:58 356.383946 9.8974 BFGS: 188 14:21:58 354.898460 9.8552 BFGS: 189 14:21:58 353.419336 9.8132 BFGS: 190 14:21:58 351.946555 9.7712 BFGS: 191 14:21:58 350.480099 9.7294 BFGS: 192 14:21:58 349.019949 9.6877 BFGS: 193 14:21:58 347.566088 9.6461 BFGS: 194 14:21:58 346.118496 9.6046 BFGS: 195 14:21:58 344.677155 9.5633 BFGS: 196 14:21:58 343.242048 9.5221 BFGS: 197 14:21:58 341.813156 9.4809 BFGS: 198 14:21:58 340.390462 9.4400 BFGS: 199 14:21:58 338.973947 9.3991 BFGS: 200 14:21:58 337.563593 9.3583 BFGS: 201 14:21:58 336.159384 9.3177 BFGS: 202 14:21:58 334.761300 9.2771 BFGS: 203 14:21:58 333.369325 9.2367 BFGS: 204 14:21:58 331.983441 9.1964 BFGS: 205 14:21:58 330.603630 9.1562 BFGS: 206 14:21:58 329.229874 9.1162 BFGS: 207 14:21:58 327.862158 9.0762 BFGS: 208 14:21:59 326.500462 9.0364 BFGS: 209 14:21:59 325.144771 8.9966 BFGS: 210 14:21:59 323.795066 8.9570 BFGS: 211 14:21:59 322.451330 8.9175 BFGS: 212 14:21:59 321.113547 8.8781 BFGS: 213 14:21:59 319.781700 8.8388 BFGS: 214 14:21:59 318.455771 8.7996 BFGS: 215 14:21:59 317.135744 8.7606 BFGS: 216 14:21:59 315.821602 8.7216 BFGS: 217 14:21:59 314.513328 8.6828 BFGS: 218 14:21:59 313.210905 8.6440 BFGS: 219 14:21:59 311.914317 8.6054 BFGS: 220 14:21:59 310.623547 8.5669 BFGS: 221 14:21:59 309.338579 8.5285 BFGS: 222 14:21:59 308.059397 8.4902 BFGS: 223 14:21:59 306.785983 8.4520 BFGS: 224 14:21:59 305.518322 8.4139 BFGS: 225 14:21:59 304.256397 8.3759 BFGS: 226 14:21:59 303.000192 8.3380 BFGS: 227 14:21:59 301.749691 8.3002 BFGS: 228 14:21:59 300.504878 8.2625 BFGS: 229 14:21:59 299.265737 8.2250 BFGS: 230 14:21:59 298.032252 8.1875 BFGS: 231 14:21:59 296.804407 8.1502 BFGS: 232 14:21:59 295.582186 8.1129 BFGS: 233 14:21:59 294.365574 8.0758 BFGS: 234 14:21:59 293.154554 8.0387 BFGS: 235 14:21:59 291.949110 8.0018 BFGS: 236 14:21:59 290.749229 7.9649 BFGS: 237 14:21:59 289.554893 7.9282 BFGS: 238 14:22:00 288.366087 7.8916 BFGS: 239 14:22:00 287.182796 7.8550 BFGS: 240 14:22:00 286.005004 7.8186 BFGS: 241 14:22:00 284.832697 7.7822 BFGS: 242 14:22:00 283.665858 7.7460 BFGS: 243 14:22:00 282.504472 7.7099 BFGS: 244 14:22:00 281.348526 7.6738 BFGS: 245 14:22:00 280.198002 7.6379 BFGS: 246 14:22:00 279.052886 7.6021 BFGS: 247 14:22:00 277.913164 7.5663 BFGS: 248 14:22:00 276.778820 7.5307 BFGS: 249 14:22:00 275.649839 7.4951 BFGS: 250 14:22:00 274.526206 7.4597 BFGS: 251 14:22:00 273.407908 7.4243 BFGS: 252 14:22:00 272.294928 7.3891 BFGS: 253 14:22:00 271.187252 7.3539 BFGS: 254 14:22:00 270.084866 7.3189 BFGS: 255 14:22:00 268.987755 7.2839 BFGS: 256 14:22:00 267.895904 7.2490 BFGS: 257 14:22:00 266.809299 7.2142 BFGS: 258 14:22:00 265.727905 7.1800 BFGS: 259 14:22:00 264.651966 7.1462 BFGS: 260 14:22:00 263.581624 7.1126 BFGS: 261 14:22:00 262.516805 7.0790 BFGS: 262 14:22:00 261.457445 7.0455 BFGS: 263 14:22:00 260.403485 7.0122 BFGS: 264 14:22:01 259.354870 6.9789 BFGS: 265 14:22:01 258.311549 6.9458 BFGS: 266 14:22:01 257.273475 6.9127 BFGS: 267 14:22:01 256.240606 6.8798 BFGS: 268 14:22:01 255.212902 6.8470 BFGS: 269 14:22:01 254.190324 6.8142 BFGS: 270 14:22:01 253.172838 6.7816 BFGS: 271 14:22:01 252.160410 6.7491 BFGS: 272 14:22:01 251.153010 6.7166 BFGS: 273 14:22:01 250.150608 6.6843 BFGS: 274 14:22:01 249.153176 6.6520 BFGS: 275 14:22:01 248.160689 6.6199 BFGS: 276 14:22:01 247.173120 6.5878 BFGS: 277 14:22:01 246.190446 6.5558 BFGS: 278 14:22:01 245.212644 6.5240 BFGS: 279 14:22:01 244.239693 6.4922 BFGS: 280 14:22:01 243.271570 6.4605 BFGS: 281 14:22:01 242.308255 6.4288 BFGS: 282 14:22:01 241.349730 6.3973 BFGS: 283 14:22:02 240.395974 6.3659 BFGS: 284 14:22:02 239.446969 6.3345 BFGS: 285 14:22:02 238.502698 6.3033 BFGS: 286 14:22:02 237.563143 6.2721 BFGS: 287 14:22:02 236.628288 6.2410 BFGS: 288 14:22:02 235.698115 6.2100 BFGS: 289 14:22:02 234.772608 6.1791 BFGS: 290 14:22:02 233.851752 6.1482 BFGS: 291 14:22:02 232.935532 6.1175 BFGS: 292 14:22:02 232.023931 6.0868 BFGS: 293 14:22:02 231.116936 6.0562 BFGS: 294 14:22:02 230.214531 6.0257 BFGS: 295 14:22:02 229.316702 5.9953 BFGS: 296 14:22:02 228.423436 5.9649 BFGS: 297 14:22:02 227.534717 5.9347 BFGS: 298 14:22:02 226.650533 5.9045 BFGS: 299 14:22:02 225.770869 5.8744 BFGS: 300 14:22:02 224.895712 5.8444 BFGS: 301 14:22:02 224.025050 5.8144 BFGS: 302 14:22:02 223.158868 5.7846 BFGS: 303 14:22:02 222.297155 5.7548 BFGS: 304 14:22:02 221.439896 5.7251 BFGS: 305 14:22:02 220.587080 5.6954 BFGS: 306 14:22:02 219.738694 5.6659 BFGS: 307 14:22:02 218.894700 5.6371 BFGS: 308 14:22:02 218.055073 5.6093 BFGS: 309 14:22:02 217.219956 5.5817 BFGS: 310 14:22:02 216.389294 5.5541 BFGS: 311 14:22:02 215.563037 5.5266 BFGS: 312 14:22:02 214.741141 5.4992 BFGS: 313 14:22:02 213.923563 5.4719 BFGS: 314 14:22:03 213.110264 5.4447 BFGS: 315 14:22:03 212.301208 5.4176 BFGS: 316 14:22:03 211.496364 5.3906 BFGS: 317 14:22:03 210.695699 5.3637 BFGS: 318 14:22:03 209.899185 5.3369 BFGS: 319 14:22:03 209.106796 5.3101 BFGS: 320 14:22:03 208.318505 5.2834 BFGS: 321 14:22:03 207.534289 5.2568 BFGS: 322 14:22:03 206.754125 5.2303 BFGS: 323 14:22:03 205.977940 5.2053 BFGS: 324 14:22:03 205.205060 5.1813 BFGS: 325 14:22:03 204.435182 5.1574 BFGS: 326 14:22:03 203.668314 5.1335 BFGS: 327 14:22:03 202.904467 5.1097 BFGS: 328 14:22:03 202.143653 5.0860 BFGS: 329 14:22:03 201.385880 5.0623 BFGS: 330 14:22:03 200.631159 5.0388 BFGS: 331 14:22:03 199.879499 5.0152 BFGS: 332 14:22:03 199.130910 4.9918 BFGS: 333 14:22:03 198.385399 4.9684 BFGS: 334 14:22:03 197.642975 4.9451 BFGS: 335 14:22:03 196.903646 4.9218 BFGS: 336 14:22:03 196.167418 4.8986 BFGS: 337 14:22:03 195.434300 4.8755 BFGS: 338 14:22:03 194.704298 4.8524 BFGS: 339 14:22:03 193.977417 4.8294 BFGS: 340 14:22:03 193.253664 4.8064 BFGS: 341 14:22:04 192.533045 4.7835 BFGS: 342 14:22:04 191.815563 4.7607 BFGS: 343 14:22:04 191.101225 4.7379 BFGS: 344 14:22:04 190.390034 4.7152 BFGS: 345 14:22:04 189.681995 4.6925 BFGS: 346 14:22:04 188.977111 4.6699 BFGS: 347 14:22:04 188.275386 4.6474 BFGS: 348 14:22:04 187.576823 4.6249 BFGS: 349 14:22:04 186.881424 4.6025 BFGS: 350 14:22:04 186.189192 4.5801 BFGS: 351 14:22:04 185.500129 4.5578 BFGS: 352 14:22:04 184.814236 4.5356 BFGS: 353 14:22:04 184.131517 4.5134 BFGS: 354 14:22:04 183.451970 4.4912 BFGS: 355 14:22:04 182.775598 4.4691 BFGS: 356 14:22:04 182.102401 4.4471 BFGS: 357 14:22:04 181.432379 4.4252 BFGS: 358 14:22:04 180.765532 4.4033 BFGS: 359 14:22:04 180.101860 4.3814 BFGS: 360 14:22:04 179.441363 4.3596 BFGS: 361 14:22:04 178.784039 4.3379 BFGS: 362 14:22:04 178.129889 4.3162 BFGS: 363 14:22:04 177.478910 4.2945 BFGS: 364 14:22:04 176.831100 4.2730 BFGS: 365 14:22:04 176.186459 4.2515 BFGS: 366 14:22:04 175.544984 4.2300 BFGS: 367 14:22:05 174.906674 4.2086 BFGS: 368 14:22:05 174.271524 4.1872 BFGS: 369 14:22:05 173.639534 4.1659 BFGS: 370 14:22:05 173.010700 4.1447 BFGS: 371 14:22:05 172.385019 4.1235 BFGS: 372 14:22:05 171.762488 4.1023 BFGS: 373 14:22:05 171.143104 4.0812 BFGS: 374 14:22:05 170.526862 4.0602 BFGS: 375 14:22:05 169.913759 4.0392 BFGS: 376 14:22:05 169.303754 4.0194 BFGS: 377 14:22:05 168.696413 4.0014 BFGS: 378 14:22:05 168.091498 3.9834 BFGS: 379 14:22:05 167.488976 3.9656 BFGS: 380 14:22:05 166.888826 3.9478 BFGS: 381 14:22:05 166.291032 3.9302 BFGS: 382 14:22:05 165.695583 3.9126 BFGS: 383 14:22:05 165.102472 3.8950 BFGS: 384 14:22:05 164.511694 3.8776 BFGS: 385 14:22:05 163.923245 3.8602 BFGS: 386 14:22:05 163.337124 3.8429 BFGS: 387 14:22:05 162.753330 3.8257 BFGS: 388 14:22:05 162.171863 3.8085 BFGS: 389 14:22:05 161.592724 3.7914 BFGS: 390 14:22:05 161.015915 3.7744 BFGS: 391 14:22:05 160.441437 3.7574 BFGS: 392 14:22:05 159.869293 3.7405 BFGS: 393 14:22:05 159.299484 3.7236 BFGS: 394 14:22:05 158.732015 3.7068 BFGS: 395 14:22:05 158.166887 3.6901 BFGS: 396 14:22:05 157.604103 3.6734 BFGS: 397 14:22:05 157.043666 3.6567 BFGS: 398 14:22:06 156.485580 3.6402 BFGS: 399 14:22:06 155.929847 3.6236 BFGS: 400 14:22:06 155.376470 3.6071 BFGS: 401 14:22:06 154.825421 3.5917 BFGS: 402 14:22:06 154.276331 3.5783 BFGS: 403 14:22:06 153.729075 3.5649 BFGS: 404 14:22:06 153.183645 3.5516 BFGS: 405 14:22:06 152.640036 3.5383 BFGS: 406 14:22:06 152.098242 3.5252 BFGS: 407 14:22:06 151.558260 3.5121 BFGS: 408 14:22:06 151.020088 3.4990 BFGS: 409 14:22:06 150.483724 3.4861 BFGS: 410 14:22:06 149.949167 3.4731 BFGS: 411 14:22:06 149.416417 3.4603 BFGS: 412 14:22:06 148.885474 3.4475 BFGS: 413 14:22:06 148.356337 3.4347 BFGS: 414 14:22:06 147.829009 3.4220 BFGS: 415 14:22:06 147.303489 3.4093 BFGS: 416 14:22:06 146.779736 3.3975 BFGS: 417 14:22:06 146.257736 3.3859 BFGS: 418 14:22:07 145.737398 3.3761 BFGS: 419 14:22:07 145.218689 3.3665 BFGS: 420 14:22:07 144.701614 3.3570 BFGS: 421 14:22:07 144.186162 3.3475 BFGS: 422 14:22:07 143.672326 3.3379 BFGS: 423 14:22:07 143.160099 3.3284 BFGS: 424 14:22:07 142.649473 3.3190 BFGS: 425 14:22:07 142.140442 3.3095 BFGS: 426 14:22:07 141.633001 3.3000 BFGS: 427 14:22:07 141.127142 3.2906 BFGS: 428 14:22:07 140.622861 3.2812 BFGS: 429 14:22:07 140.120152 3.2718 BFGS: 430 14:22:07 139.619008 3.2624 BFGS: 431 14:22:07 139.119424 3.2530 BFGS: 432 14:22:07 138.621395 3.2436 BFGS: 433 14:22:07 138.124916 3.2343 BFGS: 434 14:22:07 137.629979 3.2249 BFGS: 435 14:22:07 137.136581 3.2156 BFGS: 436 14:22:07 136.644714 3.2063 BFGS: 437 14:22:08 136.154375 3.1971 BFGS: 438 14:22:08 135.665558 3.1878 BFGS: 439 14:22:08 135.178257 3.1786 BFGS: 440 14:22:08 134.692467 3.1693 BFGS: 441 14:22:08 134.208183 3.1601 BFGS: 442 14:22:08 133.725399 3.1509 BFGS: 443 14:22:08 133.244111 3.1418 BFGS: 444 14:22:08 132.764313 3.1326 BFGS: 445 14:22:08 132.286000 3.1235 BFGS: 446 14:22:08 131.809167 3.1143 BFGS: 447 14:22:08 131.333810 3.1052 BFGS: 448 14:22:08 130.859923 3.0962 BFGS: 449 14:22:08 130.387502 3.0871 BFGS: 450 14:22:08 129.916541 3.0780 BFGS: 451 14:22:08 129.447036 3.0690 BFGS: 452 14:22:08 128.978983 3.0600 BFGS: 453 14:22:08 128.512376 3.0510 BFGS: 454 14:22:08 128.047211 3.0420 BFGS: 455 14:22:08 127.583484 3.0331 BFGS: 456 14:22:08 127.121190 3.0241 BFGS: 457 14:22:08 126.660324 3.0152 BFGS: 458 14:22:09 126.200883 3.0063 BFGS: 459 14:22:09 125.742861 2.9974 BFGS: 460 14:22:09 125.286255 2.9885 BFGS: 461 14:22:09 124.831060 2.9797 BFGS: 462 14:22:09 124.377273 2.9708 BFGS: 463 14:22:09 123.924888 2.9620 BFGS: 464 14:22:09 123.473903 2.9532 BFGS: 465 14:22:09 123.024312 2.9444 BFGS: 466 14:22:09 122.576111 2.9357 BFGS: 467 14:22:09 122.129298 2.9269 BFGS: 468 14:22:09 121.683867 2.9182 BFGS: 469 14:22:09 121.239815 2.9095 BFGS: 470 14:22:09 120.797137 2.9008 BFGS: 471 14:22:09 120.355831 2.8921 BFGS: 472 14:22:09 119.915893 2.8835 BFGS: 473 14:22:09 119.477317 2.8748 BFGS: 474 14:22:09 119.040102 2.8662 BFGS: 475 14:22:09 118.604242 2.8576 BFGS: 476 14:22:09 118.169735 2.8490 BFGS: 477 14:22:09 117.736576 2.8405 BFGS: 478 14:22:10 117.304763 2.8319 BFGS: 479 14:22:10 116.874291 2.8234 BFGS: 480 14:22:10 116.445156 2.8149 BFGS: 481 14:22:10 116.017357 2.8064 BFGS: 482 14:22:10 115.590888 2.7979 BFGS: 483 14:22:10 115.165746 2.7894 BFGS: 484 14:22:10 114.741928 2.7810 BFGS: 485 14:22:10 114.319431 2.7726 BFGS: 486 14:22:10 113.898251 2.7642 BFGS: 487 14:22:10 113.478385 2.7558 BFGS: 488 14:22:10 113.059829 2.7474 BFGS: 489 14:22:10 112.642580 2.7390 BFGS: 490 14:22:10 112.226634 2.7307 BFGS: 491 14:22:10 111.811989 2.7224 BFGS: 492 14:22:10 111.398641 2.7141 BFGS: 493 14:22:10 110.986588 2.7058 BFGS: 494 14:22:10 110.575824 2.6975 BFGS: 495 14:22:10 110.166349 2.6893 BFGS: 496 14:22:10 109.758157 2.6810 BFGS: 497 14:22:10 109.351247 2.6728 BFGS: 498 14:22:10 108.945614 2.6646 BFGS: 499 14:22:10 108.541257 2.6564 BFGS: 500 14:22:11 108.138171 2.6483 BFGS: 501 14:22:11 107.736354 2.6401 BFGS: 502 14:22:11 107.335802 2.6320 BFGS: 503 14:22:11 106.936513 2.6239 BFGS: 504 14:22:11 106.538483 2.6158 BFGS: 505 14:22:11 106.141710 2.6077 BFGS: 506 14:22:11 105.746190 2.5996 BFGS: 507 14:22:11 105.351921 2.5916 BFGS: 508 14:22:11 104.958899 2.5835 BFGS: 509 14:22:11 104.567121 2.5755 BFGS: 510 14:22:11 104.176586 2.5675 BFGS: 511 14:22:11 103.787288 2.5595 BFGS: 512 14:22:11 103.399227 2.5516 BFGS: 513 14:22:11 103.012398 2.5436 BFGS: 514 14:22:11 102.626799 2.5357 BFGS: 515 14:22:11 102.242427 2.5278 BFGS: 516 14:22:11 101.859280 2.5199 BFGS: 517 14:22:11 101.477353 2.5120 BFGS: 518 14:22:11 101.096645 2.5041 BFGS: 519 14:22:11 100.717153 2.4963 BFGS: 520 14:22:11 100.338874 2.4885 BFGS: 521 14:22:12 99.961804 2.4806 BFGS: 522 14:22:12 99.585942 2.4728 BFGS: 523 14:22:12 99.211285 2.4650 BFGS: 524 14:22:12 98.837829 2.4573 BFGS: 525 14:22:12 98.465572 2.4495 BFGS: 526 14:22:12 98.094511 2.4418 BFGS: 527 14:22:12 97.724644 2.4341 BFGS: 528 14:22:12 97.355967 2.4264 BFGS: 529 14:22:12 96.988479 2.4187 BFGS: 530 14:22:12 96.622176 2.4110 BFGS: 531 14:22:12 96.257056 2.4033 BFGS: 532 14:22:12 95.893115 2.3957 BFGS: 533 14:22:12 95.530352 2.3881 BFGS: 534 14:22:12 95.168764 2.3805 BFGS: 535 14:22:12 94.808348 2.3729 BFGS: 536 14:22:12 94.449101 2.3653 BFGS: 537 14:22:12 94.091021 2.3577 BFGS: 538 14:22:12 93.734105 2.3502 BFGS: 539 14:22:12 93.378350 2.3426 BFGS: 540 14:22:12 93.023755 2.3351 BFGS: 541 14:22:12 92.670316 2.3276 BFGS: 542 14:22:13 92.318031 2.3201 BFGS: 543 14:22:13 91.966897 2.3127 BFGS: 544 14:22:13 91.616912 2.3052 BFGS: 545 14:22:13 91.268073 2.2978 BFGS: 546 14:22:13 90.920378 2.2904 BFGS: 547 14:22:13 90.573823 2.2829 BFGS: 548 14:22:13 90.228408 2.2755 BFGS: 549 14:22:13 89.884128 2.2682 BFGS: 550 14:22:13 89.540982 2.2608 BFGS: 551 14:22:13 89.198967 2.2535 BFGS: 552 14:22:13 88.858080 2.2462 BFGS: 553 14:22:13 88.518301 2.2394 BFGS: 554 14:22:13 88.179635 2.2326 BFGS: 555 14:22:13 87.842078 2.2258 BFGS: 556 14:22:13 87.505625 2.2190 BFGS: 557 14:22:13 87.170271 2.2123 BFGS: 558 14:22:13 86.836009 2.2056 BFGS: 559 14:22:13 86.502836 2.1989 BFGS: 560 14:22:13 86.170747 2.1922 BFGS: 561 14:22:13 85.839735 2.1855 BFGS: 562 14:22:13 85.509796 2.1789 BFGS: 563 14:22:14 85.180926 2.1723 BFGS: 564 14:22:14 84.853118 2.1657 BFGS: 565 14:22:14 84.526369 2.1591 BFGS: 566 14:22:14 84.200673 2.1525 BFGS: 567 14:22:14 83.876025 2.1459 BFGS: 568 14:22:14 83.552420 2.1394 BFGS: 569 14:22:14 83.229854 2.1329 BFGS: 570 14:22:14 82.908323 2.1264 BFGS: 571 14:22:14 82.587820 2.1199 BFGS: 572 14:22:14 82.268342 2.1134 BFGS: 573 14:22:14 81.949884 2.1070 BFGS: 574 14:22:14 81.632441 2.1005 BFGS: 575 14:22:14 81.316008 2.0941 BFGS: 576 14:22:14 81.000583 2.0877 BFGS: 577 14:22:14 80.686159 2.0813 BFGS: 578 14:22:14 80.372732 2.0750 BFGS: 579 14:22:14 80.060299 2.0686 BFGS: 580 14:22:14 79.748855 2.0623 BFGS: 581 14:22:14 79.438395 2.0560 BFGS: 582 14:22:14 79.128916 2.0497 BFGS: 583 14:22:14 78.820414 2.0434 BFGS: 584 14:22:15 78.512884 2.0371 BFGS: 585 14:22:15 78.206322 2.0309 BFGS: 586 14:22:15 77.900725 2.0246 BFGS: 587 14:22:15 77.596089 2.0184 BFGS: 588 14:22:15 77.292409 2.0122 BFGS: 589 14:22:15 76.989683 2.0060 BFGS: 590 14:22:15 76.687905 1.9999 BFGS: 591 14:22:15 76.387063 1.9941 BFGS: 592 14:22:15 76.087210 1.9884 BFGS: 593 14:22:15 75.788336 1.9826 BFGS: 594 14:22:15 75.490428 1.9769 BFGS: 595 14:22:15 75.193477 1.9712 BFGS: 596 14:22:15 74.897472 1.9656 BFGS: 597 14:22:15 74.602403 1.9599 BFGS: 598 14:22:15 74.308261 1.9543 BFGS: 599 14:22:16 74.015037 1.9487 BFGS: 600 14:22:16 73.722722 1.9431 BFGS: 601 14:22:16 73.431308 1.9375 BFGS: 602 14:22:16 73.140785 1.9320 BFGS: 603 14:22:16 72.851147 1.9265 BFGS: 604 14:22:16 72.562385 1.9210 BFGS: 605 14:22:16 72.274492 1.9155 BFGS: 606 14:22:16 71.987461 1.9101 BFGS: 607 14:22:16 71.701284 1.9046 BFGS: 608 14:22:16 71.415956 1.8992 BFGS: 609 14:22:16 71.131469 1.8938 BFGS: 610 14:22:16 70.847817 1.8885 BFGS: 611 14:22:16 70.564993 1.8831 BFGS: 612 14:22:16 70.282993 1.8778 BFGS: 613 14:22:17 70.001809 1.8725 BFGS: 614 14:22:17 69.721437 1.8672 BFGS: 615 14:22:17 69.441871 1.8619 BFGS: 616 14:22:17 69.163106 1.8566 BFGS: 617 14:22:17 68.885136 1.8514 BFGS: 618 14:22:17 68.607957 1.8461 BFGS: 619 14:22:17 68.331563 1.8409 BFGS: 620 14:22:17 68.055951 1.8358 BFGS: 621 14:22:17 67.781115 1.8306 BFGS: 622 14:22:17 67.507051 1.8254 BFGS: 623 14:22:17 67.233755 1.8203 BFGS: 624 14:22:17 66.961223 1.8152 BFGS: 625 14:22:17 66.689451 1.8101 BFGS: 626 14:22:17 66.418435 1.8050 BFGS: 627 14:22:17 66.148171 1.7999 BFGS: 628 14:22:17 65.878655 1.7949 BFGS: 629 14:22:17 65.609885 1.7898 BFGS: 630 14:22:17 65.341856 1.7848 BFGS: 631 14:22:17 65.074566 1.7798 BFGS: 632 14:22:17 64.808010 1.7748 BFGS: 633 14:22:17 64.542187 1.7698 BFGS: 634 14:22:17 64.277092 1.7649 BFGS: 635 14:22:18 64.012724 1.7599 BFGS: 636 14:22:18 63.749079 1.7550 BFGS: 637 14:22:18 63.486154 1.7501 BFGS: 638 14:22:18 63.223947 1.7452 BFGS: 639 14:22:18 62.962456 1.7403 BFGS: 640 14:22:18 62.701677 1.7354 BFGS: 641 14:22:18 62.441609 1.7306 BFGS: 642 14:22:18 62.182248 1.7257 BFGS: 643 14:22:18 61.923594 1.7209 BFGS: 644 14:22:18 61.665643 1.7161 BFGS: 645 14:22:18 61.408393 1.7113 BFGS: 646 14:22:18 61.151843 1.7065 BFGS: 647 14:22:18 60.895991 1.7017 BFGS: 648 14:22:18 60.640834 1.6970 BFGS: 649 14:22:18 60.386370 1.6922 BFGS: 650 14:22:18 60.132598 1.6875 BFGS: 651 14:22:19 59.879517 1.6827 BFGS: 652 14:22:19 59.627124 1.6780 BFGS: 653 14:22:19 59.375417 1.6733 BFGS: 654 14:22:19 59.124396 1.6687 BFGS: 655 14:22:19 58.874058 1.6640 BFGS: 656 14:22:19 58.624403 1.6593 BFGS: 657 14:22:19 58.375428 1.6547 BFGS: 658 14:22:19 58.127132 1.6500 BFGS: 659 14:22:19 57.879514 1.6454 BFGS: 660 14:22:19 57.632573 1.6408 BFGS: 661 14:22:19 57.386307 1.6362 BFGS: 662 14:22:19 57.140714 1.6316 BFGS: 663 14:22:19 56.895795 1.6270 BFGS: 664 14:22:19 56.651547 1.6225 BFGS: 665 14:22:19 56.407969 1.6179 BFGS: 666 14:22:19 56.165061 1.6134 BFGS: 667 14:22:19 55.922821 1.6088 BFGS: 668 14:22:19 55.681248 1.6043 BFGS: 669 14:22:19 55.440341 1.5998 BFGS: 670 14:22:19 55.200098 1.5953 BFGS: 671 14:22:19 54.960520 1.5908 BFGS: 672 14:22:19 54.721605 1.5863 BFGS: 673 14:22:19 54.483352 1.5819 BFGS: 674 14:22:19 54.245760 1.5774 BFGS: 675 14:22:19 54.008829 1.5730 BFGS: 676 14:22:19 53.772556 1.5685 BFGS: 677 14:22:19 53.536942 1.5641 BFGS: 678 14:22:20 53.301985 1.5597 BFGS: 679 14:22:20 53.067685 1.5553 BFGS: 680 14:22:20 52.834041 1.5509 BFGS: 681 14:22:20 52.601052 1.5465 BFGS: 682 14:22:20 52.368717 1.5421 BFGS: 683 14:22:20 52.137035 1.5377 BFGS: 684 14:22:20 51.906005 1.5333 BFGS: 685 14:22:20 51.675627 1.5290 BFGS: 686 14:22:20 51.445901 1.5247 BFGS: 687 14:22:20 51.216824 1.5203 BFGS: 688 14:22:20 50.988396 1.5160 BFGS: 689 14:22:20 50.760617 1.5117 BFGS: 690 14:22:20 50.533485 1.5074 BFGS: 691 14:22:20 50.307001 1.5031 BFGS: 692 14:22:20 50.081162 1.4988 BFGS: 693 14:22:20 49.855969 1.4945 BFGS: 694 14:22:20 49.631420 1.4902 BFGS: 695 14:22:20 49.407516 1.4860 BFGS: 696 14:22:20 49.184254 1.4817 BFGS: 697 14:22:20 48.961634 1.4774 BFGS: 698 14:22:20 48.739656 1.4732 BFGS: 699 14:22:20 48.518319 1.4690 BFGS: 700 14:22:20 48.297621 1.4647 BFGS: 701 14:22:20 48.077562 1.4605 BFGS: 702 14:22:20 47.858142 1.4563 BFGS: 703 14:22:20 47.639360 1.4521 BFGS: 704 14:22:20 47.421214 1.4479 BFGS: 705 14:22:20 47.203704 1.4437 BFGS: 706 14:22:20 46.986829 1.4396 BFGS: 707 14:22:20 46.770588 1.4354 BFGS: 708 14:22:21 46.554981 1.4312 BFGS: 709 14:22:21 46.340006 1.4271 BFGS: 710 14:22:21 46.125664 1.4229 BFGS: 711 14:22:21 45.911952 1.4188 BFGS: 712 14:22:21 45.698871 1.4147 BFGS: 713 14:22:21 45.486419 1.4105 BFGS: 714 14:22:21 45.274595 1.4064 BFGS: 715 14:22:21 45.063399 1.4023 BFGS: 716 14:22:21 44.852830 1.3982 BFGS: 717 14:22:21 44.642887 1.3941 BFGS: 718 14:22:21 44.433569 1.3900 BFGS: 719 14:22:21 44.224875 1.3860 BFGS: 720 14:22:21 44.016805 1.3819 BFGS: 721 14:22:21 43.809357 1.3778 BFGS: 722 14:22:21 43.602530 1.3738 BFGS: 723 14:22:21 43.396325 1.3697 BFGS: 724 14:22:21 43.190739 1.3657 BFGS: 725 14:22:21 42.985771 1.3616 BFGS: 726 14:22:21 42.781422 1.3576 BFGS: 727 14:22:21 42.577690 1.3536 BFGS: 728 14:22:21 42.374574 1.3495 BFGS: 729 14:22:21 42.172073 1.3455 BFGS: 730 14:22:21 41.970187 1.3415 BFGS: 731 14:22:21 41.768913 1.3375 BFGS: 732 14:22:21 41.568252 1.3335 BFGS: 733 14:22:22 41.368203 1.3296 BFGS: 734 14:22:22 41.168764 1.3256 BFGS: 735 14:22:22 40.969935 1.3216 BFGS: 736 14:22:22 40.771714 1.3176 BFGS: 737 14:22:22 40.574101 1.3137 BFGS: 738 14:22:22 40.377094 1.3097 BFGS: 739 14:22:22 40.180694 1.3058 BFGS: 740 14:22:22 39.984898 1.3018 BFGS: 741 14:22:22 39.789705 1.2979 BFGS: 742 14:22:22 39.595116 1.2940 BFGS: 743 14:22:22 39.401128 1.2901 BFGS: 744 14:22:22 39.207741 1.2862 BFGS: 745 14:22:22 39.014954 1.2822 BFGS: 746 14:22:22 38.822765 1.2783 BFGS: 747 14:22:22 38.631174 1.2745 BFGS: 748 14:22:22 38.440181 1.2706 BFGS: 749 14:22:22 38.249783 1.2667 BFGS: 750 14:22:22 38.059979 1.2628 BFGS: 751 14:22:22 37.870770 1.2589 BFGS: 752 14:22:22 37.682153 1.2551 BFGS: 753 14:22:22 37.494129 1.2512 BFGS: 754 14:22:23 37.306695 1.2474 BFGS: 755 14:22:23 37.119850 1.2435 BFGS: 756 14:22:23 36.933595 1.2397 BFGS: 757 14:22:23 36.747927 1.2358 BFGS: 758 14:22:23 36.562846 1.2320 BFGS: 759 14:22:23 36.378351 1.2282 BFGS: 760 14:22:23 36.194440 1.2244 BFGS: 761 14:22:23 36.011113 1.2206 BFGS: 762 14:22:23 35.828369 1.2168 BFGS: 763 14:22:23 35.646206 1.2130 BFGS: 764 14:22:23 35.464624 1.2092 BFGS: 765 14:22:23 35.283622 1.2054 BFGS: 766 14:22:23 35.103198 1.2016 BFGS: 767 14:22:23 34.923352 1.1978 BFGS: 768 14:22:23 34.744082 1.1941 BFGS: 769 14:22:23 34.565388 1.1903 BFGS: 770 14:22:23 34.387268 1.1866 BFGS: 771 14:22:23 34.209722 1.1828 BFGS: 772 14:22:23 34.032748 1.1791 BFGS: 773 14:22:23 33.856346 1.1753 BFGS: 774 14:22:24 33.680514 1.1716 BFGS: 775 14:22:24 33.505251 1.1679 BFGS: 776 14:22:24 33.330557 1.1641 BFGS: 777 14:22:24 33.156431 1.1604 BFGS: 778 14:22:24 32.982870 1.1567 BFGS: 779 14:22:24 32.809876 1.1530 BFGS: 780 14:22:24 32.637445 1.1493 BFGS: 781 14:22:24 32.465578 1.1456 BFGS: 782 14:22:24 32.294273 1.1419 BFGS: 783 14:22:24 32.123530 1.1383 BFGS: 784 14:22:24 31.953346 1.1346 BFGS: 785 14:22:24 31.783723 1.1309 BFGS: 786 14:22:24 31.614657 1.1273 BFGS: 787 14:22:24 31.446149 1.1236 BFGS: 788 14:22:24 31.278197 1.1199 BFGS: 789 14:22:24 31.110801 1.1163 BFGS: 790 14:22:24 30.943959 1.1127 BFGS: 791 14:22:25 30.777670 1.1090 BFGS: 792 14:22:25 30.611934 1.1054 BFGS: 793 14:22:25 30.446748 1.1018 BFGS: 794 14:22:25 30.282114 1.0981 BFGS: 795 14:22:25 30.118029 1.0945 BFGS: 796 14:22:25 29.954492 1.0909 BFGS: 797 14:22:25 29.791502 1.0873 BFGS: 798 14:22:25 29.629059 1.0837 BFGS: 799 14:22:25 29.467162 1.0801 BFGS: 800 14:22:25 29.305809 1.0766 BFGS: 801 14:22:25 29.145000 1.0730 BFGS: 802 14:22:25 28.984733 1.0694 BFGS: 803 14:22:25 28.825008 1.0658 BFGS: 804 14:22:25 28.665823 1.0623 BFGS: 805 14:22:25 28.507178 1.0587 BFGS: 806 14:22:25 28.349072 1.0552 BFGS: 807 14:22:25 28.191503 1.0516 BFGS: 808 14:22:25 28.034471 1.0481 BFGS: 809 14:22:25 27.877976 1.0445 BFGS: 810 14:22:25 27.722015 1.0410 BFGS: 811 14:22:25 27.566588 1.0375 BFGS: 812 14:22:25 27.411693 1.0340 BFGS: 813 14:22:25 27.257331 1.0305 BFGS: 814 14:22:25 27.103500 1.0270 BFGS: 815 14:22:25 26.950200 1.0235 BFGS: 816 14:22:25 26.797428 1.0200 BFGS: 817 14:22:25 26.645185 1.0165 BFGS: 818 14:22:25 26.493469 1.0130 BFGS: 819 14:22:25 26.342279 1.0095 BFGS: 820 14:22:25 26.191615 1.0060 BFGS: 821 14:22:25 26.041476 1.0026 BFGS: 822 14:22:26 25.891860 0.9991 BFGS: 823 14:22:26 25.742767 0.9956 BFGS: 824 14:22:26 25.594196 0.9922 BFGS: 825 14:22:26 25.446145 0.9887 BFGS: 826 14:22:26 25.298615 0.9853 BFGS: 827 14:22:26 25.151603 0.9819 BFGS: 828 14:22:26 25.005110 0.9784 BFGS: 829 14:22:26 24.859134 0.9750 BFGS: 830 14:22:26 24.713675 0.9716 BFGS: 831 14:22:26 24.568730 0.9682 BFGS: 832 14:22:26 24.424301 0.9648 BFGS: 833 14:22:26 24.280384 0.9614 BFGS: 834 14:22:26 24.136981 0.9580 BFGS: 835 14:22:26 23.994090 0.9546 BFGS: 836 14:22:26 23.851709 0.9512 BFGS: 837 14:22:26 23.709839 0.9478 BFGS: 838 14:22:26 23.568477 0.9444 BFGS: 839 14:22:26 23.427624 0.9410 BFGS: 840 14:22:26 23.287279 0.9377 BFGS: 841 14:22:26 23.147440 0.9343 BFGS: 842 14:22:26 23.008106 0.9310 BFGS: 843 14:22:26 22.869277 0.9276 BFGS: 844 14:22:26 22.730953 0.9243 BFGS: 845 14:22:26 22.593131 0.9209 BFGS: 846 14:22:26 22.455811 0.9176 BFGS: 847 14:22:26 22.318993 0.9143 BFGS: 848 14:22:26 22.182675 0.9109 BFGS: 849 14:22:26 22.046857 0.9076 BFGS: 850 14:22:26 21.911538 0.9043 BFGS: 851 14:22:26 21.776716 0.9010 BFGS: 852 14:22:26 21.642391 0.8977 BFGS: 853 14:22:26 21.508563 0.8944 BFGS: 854 14:22:26 21.375229 0.8911 BFGS: 855 14:22:26 21.242390 0.8878 BFGS: 856 14:22:27 21.110045 0.8845 BFGS: 857 14:22:27 20.978193 0.8812 BFGS: 858 14:22:27 20.846832 0.8780 BFGS: 859 14:22:27 20.715963 0.8747 BFGS: 860 14:22:27 20.585583 0.8714 BFGS: 861 14:22:27 20.455693 0.8682 BFGS: 862 14:22:27 20.326292 0.8649 BFGS: 863 14:22:27 20.197378 0.8617 BFGS: 864 14:22:27 20.068952 0.8584 BFGS: 865 14:22:27 19.941011 0.8552 BFGS: 866 14:22:27 19.813556 0.8520 BFGS: 867 14:22:27 19.686585 0.8488 BFGS: 868 14:22:27 19.560097 0.8455 BFGS: 869 14:22:27 19.434092 0.8423 BFGS: 870 14:22:27 19.308570 0.8391 BFGS: 871 14:22:27 19.183528 0.8359 BFGS: 872 14:22:27 19.058967 0.8327 BFGS: 873 14:22:27 18.934885 0.8295 BFGS: 874 14:22:27 18.811282 0.8263 BFGS: 875 14:22:27 18.688157 0.8231 BFGS: 876 14:22:27 18.565508 0.8200 BFGS: 877 14:22:27 18.443336 0.8168 BFGS: 878 14:22:27 18.321640 0.8136 BFGS: 879 14:22:27 18.200418 0.8104 BFGS: 880 14:22:27 18.079670 0.8073 BFGS: 881 14:22:27 17.959395 0.8041 BFGS: 882 14:22:27 17.839593 0.8010 BFGS: 883 14:22:27 17.720262 0.7978 BFGS: 884 14:22:27 17.601401 0.7947 BFGS: 885 14:22:27 17.483011 0.7916 BFGS: 886 14:22:27 17.365089 0.7884 BFGS: 887 14:22:27 17.247636 0.7853 BFGS: 888 14:22:27 17.130650 0.7822 BFGS: 889 14:22:27 17.014131 0.7791 BFGS: 890 14:22:27 16.898078 0.7760 BFGS: 891 14:22:27 16.782491 0.7729 BFGS: 892 14:22:27 16.667367 0.7698 BFGS: 893 14:22:27 16.552707 0.7667 BFGS: 894 14:22:27 16.438511 0.7636 BFGS: 895 14:22:27 16.324776 0.7605 BFGS: 896 14:22:27 16.211502 0.7574 BFGS: 897 14:22:27 16.098689 0.7543 BFGS: 898 14:22:27 15.986336 0.7513 BFGS: 899 14:22:27 15.874441 0.7482 BFGS: 900 14:22:27 15.763005 0.7451 BFGS: 901 14:22:27 15.652027 0.7421 BFGS: 902 14:22:28 15.541505 0.7390 BFGS: 903 14:22:28 15.431439 0.7360 BFGS: 904 14:22:28 15.321828 0.7330 BFGS: 905 14:22:28 15.212672 0.7299 BFGS: 906 14:22:28 15.103969 0.7269 BFGS: 907 14:22:28 14.995719 0.7239 BFGS: 908 14:22:28 14.887921 0.7208 BFGS: 909 14:22:28 14.780575 0.7178 BFGS: 910 14:22:28 14.673679 0.7148 BFGS: 911 14:22:28 14.567234 0.7118 BFGS: 912 14:22:28 14.461237 0.7088 BFGS: 913 14:22:28 14.355689 0.7058 BFGS: 914 14:22:28 14.250589 0.7028 BFGS: 915 14:22:28 14.145935 0.6998 BFGS: 916 14:22:28 14.041728 0.6969 BFGS: 917 14:22:28 13.937966 0.6939 BFGS: 918 14:22:28 13.834649 0.6909 BFGS: 919 14:22:28 13.731776 0.6879 BFGS: 920 14:22:28 13.629346 0.6850 BFGS: 921 14:22:28 13.527359 0.6820 BFGS: 922 14:22:28 13.425813 0.6791 BFGS: 923 14:22:28 13.324709 0.6761 BFGS: 924 14:22:28 13.224044 0.6732 BFGS: 925 14:22:28 13.123820 0.6702 BFGS: 926 14:22:28 13.024034 0.6673 BFGS: 927 14:22:28 12.924687 0.6644 BFGS: 928 14:22:28 12.825777 0.6614 BFGS: 929 14:22:28 12.727303 0.6585 BFGS: 930 14:22:28 12.629266 0.6556 BFGS: 931 14:22:28 12.531664 0.6527 BFGS: 932 14:22:28 12.434496 0.6498 BFGS: 933 14:22:28 12.337762 0.6469 BFGS: 934 14:22:28 12.241462 0.6440 BFGS: 935 14:22:28 12.145594 0.6411 BFGS: 936 14:22:28 12.050157 0.6382 BFGS: 937 14:22:28 11.955152 0.6353 BFGS: 938 14:22:28 11.860577 0.6324 BFGS: 939 14:22:28 11.766431 0.6296 BFGS: 940 14:22:28 11.672715 0.6267 BFGS: 941 14:22:28 11.579426 0.6238 BFGS: 942 14:22:28 11.486565 0.6210 BFGS: 943 14:22:28 11.394131 0.6181 BFGS: 944 14:22:28 11.302123 0.6153 BFGS: 945 14:22:28 11.210540 0.6124 BFGS: 946 14:22:28 11.119382 0.6096 BFGS: 947 14:22:28 11.028648 0.6068 BFGS: 948 14:22:28 10.938337 0.6039 BFGS: 949 14:22:28 10.848449 0.6011 BFGS: 950 14:22:28 10.758983 0.5983 BFGS: 951 14:22:28 10.669938 0.5955 BFGS: 952 14:22:28 10.581313 0.5926 BFGS: 953 14:22:28 10.493109 0.5898 BFGS: 954 14:22:28 10.405323 0.5870 BFGS: 955 14:22:29 10.317956 0.5842 BFGS: 956 14:22:29 10.231007 0.5814 BFGS: 957 14:22:29 10.144475 0.5786 BFGS: 958 14:22:29 10.058359 0.5758 BFGS: 959 14:22:29 9.972659 0.5731 BFGS: 960 14:22:29 9.887375 0.5703 BFGS: 961 14:22:29 9.802504 0.5675 BFGS: 962 14:22:29 9.718048 0.5647 BFGS: 963 14:22:29 9.634004 0.5620 BFGS: 964 14:22:29 9.550373 0.5592 BFGS: 965 14:22:29 9.467153 0.5565 BFGS: 966 14:22:29 9.384345 0.5537 BFGS: 967 14:22:29 9.301947 0.5510 BFGS: 968 14:22:29 9.219959 0.5482 BFGS: 969 14:22:29 9.138379 0.5455 BFGS: 970 14:22:29 9.057208 0.5428 BFGS: 971 14:22:29 8.976445 0.5400 BFGS: 972 14:22:29 8.896089 0.5373 BFGS: 973 14:22:29 8.816139 0.5346 BFGS: 974 14:22:29 8.736595 0.5319 BFGS: 975 14:22:29 8.657456 0.5291 BFGS: 976 14:22:29 8.578722 0.5264 BFGS: 977 14:22:29 8.500391 0.5237 BFGS: 978 14:22:29 8.422463 0.5210 BFGS: 979 14:22:29 8.344938 0.5183 BFGS: 980 14:22:29 8.267815 0.5157 BFGS: 981 14:22:29 8.191093 0.5130 BFGS: 982 14:22:29 8.114771 0.5103 BFGS: 983 14:22:29 8.038849 0.5076 BFGS: 984 14:22:29 7.963326 0.5049 BFGS: 985 14:22:29 7.888202 0.5023 BFGS: 986 14:22:29 7.813476 0.4996 BFGS: 987 14:22:29 7.739147 0.4969 BFGS: 988 14:22:29 7.665215 0.4943 BFGS: 989 14:22:29 7.591679 0.4916 BFGS: 990 14:22:29 7.518538 0.4890 BFGS: 991 14:22:29 7.445792 0.4863 BFGS: 992 14:22:29 7.373440 0.4837 BFGS: 993 14:22:29 7.301481 0.4811 BFGS: 994 14:22:29 7.229915 0.4784 BFGS: 995 14:22:29 7.158742 0.4758 BFGS: 996 14:22:29 7.087960 0.4732 BFGS: 997 14:22:29 7.017568 0.4706 BFGS: 998 14:22:29 6.947568 0.4680 BFGS: 999 14:22:29 6.877956 0.4654 BFGS: 1000 14:22:29 6.808734 0.4627 BFGS: 1001 14:22:29 6.739900 0.4601 BFGS: 1002 14:22:29 6.671454 0.4576 BFGS: 1003 14:22:29 6.603395 0.4550 BFGS: 1004 14:22:29 6.535723 0.4524 BFGS: 1005 14:22:29 6.468437 0.4498 BFGS: 1006 14:22:29 6.401536 0.4472 BFGS: 1007 14:22:29 6.335019 0.4446 BFGS: 1008 14:22:29 6.268887 0.4421 BFGS: 1009 14:22:29 6.203138 0.4395 BFGS: 1010 14:22:29 6.137772 0.4369 BFGS: 1011 14:22:30 6.072788 0.4344 BFGS: 1012 14:22:30 6.008186 0.4318 BFGS: 1013 14:22:30 5.943964 0.4293 BFGS: 1014 14:22:30 5.880123 0.4267 BFGS: 1015 14:22:30 5.816662 0.4242 BFGS: 1016 14:22:30 5.753580 0.4216 BFGS: 1017 14:22:30 5.690877 0.4191 BFGS: 1018 14:22:30 5.628551 0.4166 BFGS: 1019 14:22:30 5.566603 0.4140 BFGS: 1020 14:22:30 5.505031 0.4115 BFGS: 1021 14:22:30 5.443836 0.4090 BFGS: 1022 14:22:30 5.383016 0.4065 BFGS: 1023 14:22:30 5.322571 0.4040 BFGS: 1024 14:22:30 5.262501 0.4015 BFGS: 1025 14:22:30 5.202804 0.3990 BFGS: 1026 14:22:30 5.143480 0.3965 BFGS: 1027 14:22:30 5.084529 0.3940 BFGS: 1028 14:22:30 5.025950 0.3915 BFGS: 1029 14:22:30 4.967742 0.3890 BFGS: 1030 14:22:30 4.909905 0.3865 BFGS: 1031 14:22:30 4.852438 0.3840 BFGS: 1032 14:22:30 4.795341 0.3815 BFGS: 1033 14:22:30 4.738612 0.3791 BFGS: 1034 14:22:30 4.682252 0.3766 BFGS: 1035 14:22:30 4.626260 0.3741 BFGS: 1036 14:22:30 4.570635 0.3717 BFGS: 1037 14:22:30 4.515377 0.3692 BFGS: 1038 14:22:30 4.460485 0.3668 BFGS: 1039 14:22:30 4.405958 0.3643 BFGS: 1040 14:22:30 4.351796 0.3619 BFGS: 1041 14:22:30 4.297999 0.3594 BFGS: 1042 14:22:30 4.244565 0.3570 BFGS: 1043 14:22:30 4.191494 0.3546 BFGS: 1044 14:22:30 4.138786 0.3521 BFGS: 1045 14:22:30 4.086440 0.3497 BFGS: 1046 14:22:30 4.034455 0.3473 BFGS: 1047 14:22:30 3.982831 0.3449 BFGS: 1048 14:22:30 3.931568 0.3425 BFGS: 1049 14:22:30 3.880664 0.3401 BFGS: 1050 14:22:30 3.830119 0.3377 BFGS: 1051 14:22:30 3.779933 0.3353 BFGS: 1052 14:22:30 3.730105 0.3329 BFGS: 1053 14:22:30 3.680634 0.3305 BFGS: 1054 14:22:30 3.631520 0.3281 BFGS: 1055 14:22:30 3.582762 0.3257 BFGS: 1056 14:22:30 3.534361 0.3233 BFGS: 1057 14:22:30 3.486314 0.3209 BFGS: 1058 14:22:30 3.438622 0.3186 BFGS: 1059 14:22:30 3.391284 0.3162 BFGS: 1060 14:22:30 3.344299 0.3138 BFGS: 1061 14:22:30 3.297668 0.3115 BFGS: 1062 14:22:30 3.251388 0.3091 BFGS: 1063 14:22:31 3.205461 0.3067 BFGS: 1064 14:22:31 3.159885 0.3044 BFGS: 1065 14:22:31 3.114659 0.3020 BFGS: 1066 14:22:31 3.069784 0.2997 BFGS: 1067 14:22:31 3.025258 0.2973 BFGS: 1068 14:22:31 2.981081 0.2950 BFGS: 1069 14:22:31 2.937253 0.2927 BFGS: 1070 14:22:31 2.893773 0.2903 BFGS: 1071 14:22:31 2.850640 0.2880 BFGS: 1072 14:22:31 2.807854 0.2857 BFGS: 1073 14:22:31 2.765414 0.2834 BFGS: 1074 14:22:31 2.723320 0.2811 BFGS: 1075 14:22:31 2.681571 0.2787 BFGS: 1076 14:22:31 2.640167 0.2764 BFGS: 1077 14:22:31 2.599107 0.2741 BFGS: 1078 14:22:31 2.558391 0.2718 BFGS: 1079 14:22:31 2.518018 0.2695 BFGS: 1080 14:22:31 2.477987 0.2672 BFGS: 1081 14:22:31 2.438298 0.2649 BFGS: 1082 14:22:31 2.398950 0.2627 BFGS: 1083 14:22:31 2.359944 0.2604 BFGS: 1084 14:22:31 2.321277 0.2581 BFGS: 1085 14:22:31 2.282951 0.2558 BFGS: 1086 14:22:31 2.244964 0.2536 BFGS: 1087 14:22:31 2.207315 0.2513 BFGS: 1088 14:22:31 2.170005 0.2490 BFGS: 1089 14:22:31 2.133033 0.2468 BFGS: 1090 14:22:31 2.096397 0.2445 BFGS: 1091 14:22:31 2.060099 0.2422 BFGS: 1092 14:22:31 2.024136 0.2400 BFGS: 1093 14:22:31 1.988509 0.2377 BFGS: 1094 14:22:31 1.953217 0.2355 BFGS: 1095 14:22:31 1.918260 0.2333 BFGS: 1096 14:22:31 1.883636 0.2310 BFGS: 1097 14:22:31 1.849346 0.2288 BFGS: 1098 14:22:31 1.815389 0.2266 BFGS: 1099 14:22:31 1.781765 0.2243 BFGS: 1100 14:22:31 1.748472 0.2221 BFGS: 1101 14:22:31 1.715511 0.2199 BFGS: 1102 14:22:31 1.682881 0.2177 BFGS: 1103 14:22:31 1.650581 0.2155 BFGS: 1104 14:22:31 1.618611 0.2133 BFGS: 1105 14:22:31 1.586970 0.2110 BFGS: 1106 14:22:31 1.555658 0.2088 BFGS: 1107 14:22:31 1.524674 0.2066 BFGS: 1108 14:22:31 1.494018 0.2044 BFGS: 1109 14:22:31 1.463690 0.2023 BFGS: 1110 14:22:31 1.433688 0.2001 BFGS: 1111 14:22:31 1.404012 0.1979 BFGS: 1112 14:22:31 1.374663 0.1957 BFGS: 1113 14:22:32 1.345638 0.1935 BFGS: 1114 14:22:32 1.316938 0.1913 BFGS: 1115 14:22:32 1.288563 0.1892 BFGS: 1116 14:22:32 1.260511 0.1870 BFGS: 1117 14:22:32 1.232783 0.1848 BFGS: 1118 14:22:32 1.205377 0.1827 BFGS: 1119 14:22:32 1.178293 0.1805 BFGS: 1120 14:22:32 1.151531 0.1784 BFGS: 1121 14:22:32 1.125091 0.1762 BFGS: 1122 14:22:32 1.098971 0.1741 BFGS: 1123 14:22:32 1.073171 0.1719 BFGS: 1124 14:22:32 1.047691 0.1698 BFGS: 1125 14:22:32 1.022530 0.1676 BFGS: 1126 14:22:32 0.997688 0.1655 BFGS: 1127 14:22:32 0.973165 0.1634 BFGS: 1128 14:22:32 0.948959 0.1612 BFGS: 1129 14:22:32 0.925070 0.1591 BFGS: 1130 14:22:32 0.901498 0.1570 BFGS: 1131 14:22:32 0.878243 0.1549 BFGS: 1132 14:22:32 0.855303 0.1528 BFGS: 1133 14:22:32 0.832678 0.1507 BFGS: 1134 14:22:32 0.810369 0.1485 BFGS: 1135 14:22:32 0.788373 0.1464 BFGS: 1136 14:22:32 0.766692 0.1443 BFGS: 1137 14:22:32 0.745324 0.1422 BFGS: 1138 14:22:32 0.724268 0.1401 BFGS: 1139 14:22:32 0.703525 0.1381 BFGS: 1140 14:22:32 0.683095 0.1360 BFGS: 1141 14:22:32 0.662975 0.1339 BFGS: 1142 14:22:32 0.643166 0.1318 BFGS: 1143 14:22:32 0.623668 0.1297 BFGS: 1144 14:22:32 0.604480 0.1276 BFGS: 1145 14:22:32 0.585602 0.1256 BFGS: 1146 14:22:32 0.567032 0.1235 BFGS: 1147 14:22:32 0.548771 0.1214 BFGS: 1148 14:22:32 0.530818 0.1194 BFGS: 1149 14:22:32 0.513173 0.1173 BFGS: 1150 14:22:32 0.495835 0.1153 BFGS: 1151 14:22:32 0.478804 0.1132 BFGS: 1152 14:22:32 0.462078 0.1111 BFGS: 1153 14:22:32 0.445659 0.1091 BFGS: 1154 14:22:32 0.429545 0.1071 BFGS: 1155 14:22:32 0.413735 0.1050 BFGS: 1156 14:22:32 0.398230 0.1030 BFGS: 1157 14:22:32 0.383029 0.1009 BFGS: 1158 14:22:32 0.368131 0.0989 BFGS: 1159 14:22:32 0.353536 0.0969 BFGS: 1160 14:22:32 0.339243 0.0949 BFGS: 1161 14:22:32 0.325253 0.0928 BFGS: 1162 14:22:32 0.311564 0.0908 BFGS: 1163 14:22:32 0.298176 0.0888 BFGS: 1164 14:22:32 0.285089 0.0868 BFGS: 1165 14:22:32 0.272302 0.0848 BFGS: 1166 14:22:32 0.259815 0.0828 BFGS: 1167 14:22:32 0.247627 0.0808 BFGS: 1168 14:22:33 0.235737 0.0788 BFGS: 1169 14:22:33 0.224146 0.0768 BFGS: 1170 14:22:33 0.212853 0.0748 BFGS: 1171 14:22:33 0.201858 0.0728 BFGS: 1172 14:22:33 0.191159 0.0708 BFGS: 1173 14:22:33 0.180757 0.0688 BFGS: 1174 14:22:33 0.170651 0.0668 BFGS: 1175 14:22:33 0.160840 0.0648 BFGS: 1176 14:22:33 0.151325 0.0629 BFGS: 1177 14:22:33 0.142104 0.0609 BFGS: 1178 14:22:33 0.133178 0.0589 BFGS: 1179 14:22:33 0.124546 0.0569 BFGS: 1180 14:22:33 0.116206 0.0550 BFGS: 1181 14:22:33 0.108160 0.0530 BFGS: 1182 14:22:33 0.100407 0.0511 BFGS: 1183 14:22:33 0.092945 0.0491 BFGS: 1184 14:22:33 0.085775 0.0471 BFGS: 1185 14:22:33 0.078896 0.0452 BFGS: 1186 14:22:33 0.072308 0.0432 BFGS: 1187 14:22:33 0.066010 0.0413 BFGS: 1188 14:22:33 0.060003 0.0394 BFGS: 1189 14:22:33 0.054284 0.0374 BFGS: 1190 14:22:33 0.048855 0.0355 BFGS: 1191 14:22:33 0.043714 0.0336 BFGS: 1192 14:22:33 0.038861 0.0316 BFGS: 1193 14:22:33 0.034296 0.0297 BFGS: 1194 14:22:33 0.030018 0.0278 BFGS: 1195 14:22:33 0.026027 0.0258 BFGS: 1196 14:22:33 0.022322 0.0239 BFGS: 1197 14:22:33 0.018904 0.0220 BFGS: 1198 14:22:33 0.015771 0.0201 BFGS: 1199 14:22:33 0.012923 0.0182 BFGS: 1200 14:22:33 0.010359 0.0163 BFGS: 1201 14:22:33 0.008080 0.0144 BFGS: 1202 14:22:33 0.006085 0.0125 BFGS: 1203 14:22:33 0.004374 0.0106 BFGS: 1204 14:22:33 0.002945 0.0087 BFGS: 1205 14:22:33 0.001799 0.0068 BFGS: 1206 14:22:33 0.000936 0.0049 BFGS: 1207 14:22:33 0.000354 0.0030 BFGS: 1208 14:22:33 0.000053 0.0015 BFGS: 1209 14:22:33 0.000004 0.0006 BFGS: 1210 14:22:33 0.000001 0.0005 BFGS: 1211 14:22:33 0.000000 0.0004 BFGS: 1212 14:22:33 0.000000 0.0003 BFGS: 1213 14:22:33 -0.000000 0.0000 BFGS: 1214 14:22:33 -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