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_VashishtaKaliaNakano_2007_SiC__SM_196548226654_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 14:21:42 752.816571 19.4386 BFGS: 1 14:21:43 749.787191 19.3517 BFGS: 2 14:21:44 746.782426 19.2652 BFGS: 3 14:21:44 743.799876 19.1790 BFGS: 4 14:21:44 740.837745 19.0932 BFGS: 5 14:21:45 737.894660 19.0078 BFGS: 6 14:21:45 734.969551 18.9226 BFGS: 7 14:21:46 732.061569 18.8378 BFGS: 8 14:21:46 729.170032 18.7533 BFGS: 9 14:21:46 726.294309 18.6704 BFGS: 10 14:21:47 723.433758 18.5882 BFGS: 11 14:21:47 720.587916 18.5076 BFGS: 12 14:21:47 717.756349 18.4275 BFGS: 13 14:21:47 714.938808 18.3476 BFGS: 14 14:21:47 712.135082 18.2680 BFGS: 15 14:21:47 709.344984 18.1887 BFGS: 16 14:21:47 706.568344 18.1097 BFGS: 17 14:21:47 703.805015 18.0309 BFGS: 18 14:21:47 701.054859 17.9523 BFGS: 19 14:21:47 698.317752 17.8740 BFGS: 20 14:21:48 695.593582 17.7960 BFGS: 21 14:21:48 692.882241 17.7182 BFGS: 22 14:21:48 690.183632 17.6407 BFGS: 23 14:21:48 687.497663 17.5634 BFGS: 24 14:21:48 684.824247 17.4864 BFGS: 25 14:21:48 682.163301 17.4096 BFGS: 26 14:21:48 679.514748 17.3331 BFGS: 27 14:21:48 676.878514 17.2569 BFGS: 28 14:21:48 674.254525 17.1808 BFGS: 29 14:21:48 671.642715 17.1051 BFGS: 30 14:21:48 669.043016 17.0295 BFGS: 31 14:21:49 666.455365 16.9542 BFGS: 32 14:21:49 663.879698 16.8792 BFGS: 33 14:21:49 661.315957 16.8044 BFGS: 34 14:21:49 658.764081 16.7299 BFGS: 35 14:21:49 656.224014 16.6556 BFGS: 36 14:21:50 653.695699 16.5815 BFGS: 37 14:21:50 651.179082 16.5077 BFGS: 38 14:21:50 648.674110 16.4341 BFGS: 39 14:21:50 646.180729 16.3607 BFGS: 40 14:21:50 643.698888 16.2876 BFGS: 41 14:21:50 641.228537 16.2147 BFGS: 42 14:21:50 638.769625 16.1421 BFGS: 43 14:21:50 636.322104 16.0697 BFGS: 44 14:21:50 633.885925 15.9975 BFGS: 45 14:21:50 631.461041 15.9256 BFGS: 46 14:21:50 629.047405 15.8538 BFGS: 47 14:21:50 626.644971 15.7824 BFGS: 48 14:21:50 624.253693 15.7111 BFGS: 49 14:21:50 621.873526 15.6401 BFGS: 50 14:21:50 619.504426 15.5693 BFGS: 51 14:21:50 617.146349 15.4987 BFGS: 52 14:21:50 614.799251 15.4284 BFGS: 53 14:21:51 612.463090 15.3583 BFGS: 54 14:21:51 610.137823 15.2884 BFGS: 55 14:21:51 607.823408 15.2187 BFGS: 56 14:21:51 605.519803 15.1493 BFGS: 57 14:21:51 603.226963 15.0804 BFGS: 58 14:21:51 600.944687 15.0130 BFGS: 59 14:21:51 598.672897 14.9458 BFGS: 60 14:21:51 596.411531 14.8789 BFGS: 61 14:21:51 594.160530 14.8124 BFGS: 62 14:21:51 591.919701 14.7463 BFGS: 63 14:21:51 589.688864 14.6805 BFGS: 64 14:21:51 587.467995 14.6149 BFGS: 65 14:21:51 585.257068 14.5495 BFGS: 66 14:21:51 583.056058 14.4843 BFGS: 67 14:21:51 580.864921 14.4199 BFGS: 68 14:21:51 578.683608 14.3565 BFGS: 69 14:21:51 576.512196 14.2932 BFGS: 70 14:21:51 574.350636 14.2302 BFGS: 71 14:21:51 572.198877 14.1673 BFGS: 72 14:21:51 570.056873 14.1047 BFGS: 73 14:21:51 567.924581 14.0422 BFGS: 74 14:21:51 565.801957 13.9800 BFGS: 75 14:21:51 563.688959 13.9179 BFGS: 76 14:21:52 561.585548 13.8561 BFGS: 77 14:21:52 559.491684 13.7944 BFGS: 78 14:21:52 557.407328 13.7330 BFGS: 79 14:21:52 555.332379 13.6725 BFGS: 80 14:21:52 553.266763 13.6124 BFGS: 81 14:21:52 551.210316 13.5537 BFGS: 82 14:21:52 549.163000 13.4952 BFGS: 83 14:21:52 547.124762 13.4368 BFGS: 84 14:21:52 545.095554 13.3786 BFGS: 85 14:21:52 543.075331 13.3206 BFGS: 86 14:21:52 541.064052 13.2628 BFGS: 87 14:21:52 539.061678 13.2052 BFGS: 88 14:21:52 537.068170 13.1478 BFGS: 89 14:21:52 535.083495 13.0905 BFGS: 90 14:21:52 533.107618 13.0334 BFGS: 91 14:21:52 531.140506 12.9765 BFGS: 92 14:21:52 529.182127 12.9198 BFGS: 93 14:21:52 527.232450 12.8632 BFGS: 94 14:21:52 525.291444 12.8069 BFGS: 95 14:21:52 523.359043 12.7515 BFGS: 96 14:21:52 521.435007 12.6969 BFGS: 97 14:21:52 519.519254 12.6426 BFGS: 98 14:21:52 517.611760 12.5884 BFGS: 99 14:21:53 515.712499 12.5343 BFGS: 100 14:21:53 513.821447 12.4805 BFGS: 101 14:21:53 511.938580 12.4268 BFGS: 102 14:21:53 510.063876 12.3733 BFGS: 103 14:21:53 508.197298 12.3204 BFGS: 104 14:21:53 506.338782 12.2690 BFGS: 105 14:21:53 504.488506 12.2179 BFGS: 106 14:21:53 502.646409 12.1668 BFGS: 107 14:21:53 500.812434 12.1160 BFGS: 108 14:21:53 498.986495 12.0657 BFGS: 109 14:21:53 497.168340 12.0156 BFGS: 110 14:21:53 495.357898 11.9660 BFGS: 111 14:21:53 493.555071 11.9170 BFGS: 112 14:21:53 491.759827 11.8681 BFGS: 113 14:21:53 489.972126 11.8193 BFGS: 114 14:21:53 488.191931 11.7707 BFGS: 115 14:21:53 486.419205 11.7223 BFGS: 116 14:21:53 484.653915 11.6740 BFGS: 117 14:21:53 482.896027 11.6258 BFGS: 118 14:21:53 481.145511 11.5778 BFGS: 119 14:21:53 479.402336 11.5299 BFGS: 120 14:21:53 477.666473 11.4822 BFGS: 121 14:21:53 475.937893 11.4346 BFGS: 122 14:21:53 474.216570 11.3872 BFGS: 123 14:21:53 472.502476 11.3399 BFGS: 124 14:21:54 470.795584 11.2927 BFGS: 125 14:21:54 469.095871 11.2457 BFGS: 126 14:21:54 467.403310 11.1988 BFGS: 127 14:21:54 465.717876 11.1521 BFGS: 128 14:21:54 464.039546 11.1055 BFGS: 129 14:21:54 462.368296 11.0590 BFGS: 130 14:21:54 460.704101 11.0127 BFGS: 131 14:21:54 459.046940 10.9666 BFGS: 132 14:21:54 457.396789 10.9205 BFGS: 133 14:21:54 455.753625 10.8746 BFGS: 134 14:21:54 454.117426 10.8288 BFGS: 135 14:21:54 452.488170 10.7832 BFGS: 136 14:21:54 450.865835 10.7377 BFGS: 137 14:21:54 449.250399 10.6924 BFGS: 138 14:21:54 447.641841 10.6471 BFGS: 139 14:21:54 446.040139 10.6020 BFGS: 140 14:21:55 444.445271 10.5571 BFGS: 141 14:21:55 442.857218 10.5123 BFGS: 142 14:21:55 441.275958 10.4676 BFGS: 143 14:21:55 439.701470 10.4230 BFGS: 144 14:21:55 438.133734 10.3786 BFGS: 145 14:21:55 436.572728 10.3343 BFGS: 146 14:21:55 435.018433 10.2901 BFGS: 147 14:21:55 433.470829 10.2461 BFGS: 148 14:21:55 431.929894 10.2022 BFGS: 149 14:21:55 430.395610 10.1584 BFGS: 150 14:21:55 428.867955 10.1147 BFGS: 151 14:21:55 427.346911 10.0712 BFGS: 152 14:21:55 425.832456 10.0278 BFGS: 153 14:21:55 424.324573 9.9845 BFGS: 154 14:21:55 422.823240 9.9414 BFGS: 155 14:21:56 421.328438 9.8984 BFGS: 156 14:21:56 419.840149 9.8555 BFGS: 157 14:21:56 418.358352 9.8127 BFGS: 158 14:21:56 416.883028 9.7701 BFGS: 159 14:21:56 415.414144 9.7278 BFGS: 160 14:21:56 413.951665 9.6857 BFGS: 161 14:21:56 412.495513 9.6442 BFGS: 162 14:21:56 411.045650 9.6029 BFGS: 163 14:21:56 409.602059 9.5616 BFGS: 164 14:21:56 408.164724 9.5205 BFGS: 165 14:21:56 406.733627 9.4795 BFGS: 166 14:21:56 405.308749 9.4386 BFGS: 167 14:21:56 403.890074 9.3978 BFGS: 168 14:21:56 402.477582 9.3572 BFGS: 169 14:21:57 401.071257 9.3167 BFGS: 170 14:21:57 399.671080 9.2762 BFGS: 171 14:21:57 398.277032 9.2359 BFGS: 172 14:21:57 396.889096 9.1957 BFGS: 173 14:21:57 395.507254 9.1557 BFGS: 174 14:21:57 394.131488 9.1157 BFGS: 175 14:21:57 392.761772 9.0762 BFGS: 176 14:21:57 391.397927 9.0377 BFGS: 177 14:21:57 390.039775 8.9992 BFGS: 178 14:21:57 388.687323 8.9609 BFGS: 179 14:21:57 387.340571 8.9226 BFGS: 180 14:21:57 385.999519 8.8845 BFGS: 181 14:21:57 384.664165 8.8465 BFGS: 182 14:21:57 383.334473 8.8093 BFGS: 183 14:21:57 382.010451 8.7726 BFGS: 184 14:21:57 380.692143 8.7361 BFGS: 185 14:21:58 379.379523 8.6996 BFGS: 186 14:21:58 378.072566 8.6632 BFGS: 187 14:21:58 376.771246 8.6270 BFGS: 188 14:21:58 375.475539 8.5908 BFGS: 189 14:21:58 374.185420 8.5548 BFGS: 190 14:21:58 372.900866 8.5189 BFGS: 191 14:21:58 371.621854 8.4830 BFGS: 192 14:21:58 370.348359 8.4473 BFGS: 193 14:21:58 369.080360 8.4117 BFGS: 194 14:21:58 367.817835 8.3762 BFGS: 195 14:21:58 366.560762 8.3408 BFGS: 196 14:21:58 365.309118 8.3054 BFGS: 197 14:21:58 364.062884 8.2702 BFGS: 198 14:21:58 362.822039 8.2351 BFGS: 199 14:21:58 361.586561 8.2001 BFGS: 200 14:21:58 360.356431 8.1652 BFGS: 201 14:21:59 359.131630 8.1304 BFGS: 202 14:21:59 357.912137 8.0957 BFGS: 203 14:21:59 356.697934 8.0611 BFGS: 204 14:21:59 355.489001 8.0266 BFGS: 205 14:21:59 354.285320 7.9922 BFGS: 206 14:21:59 353.086872 7.9579 BFGS: 207 14:21:59 351.893640 7.9237 BFGS: 208 14:21:59 350.705606 7.8896 BFGS: 209 14:21:59 349.522751 7.8555 BFGS: 210 14:21:59 348.345058 7.8216 BFGS: 211 14:21:59 347.172510 7.7878 BFGS: 212 14:21:59 346.005090 7.7541 BFGS: 213 14:21:59 344.842781 7.7205 BFGS: 214 14:21:59 343.685566 7.6869 BFGS: 215 14:21:59 342.533428 7.6535 BFGS: 216 14:21:59 341.386352 7.6201 BFGS: 217 14:22:00 340.244320 7.5869 BFGS: 218 14:22:00 339.107318 7.5537 BFGS: 219 14:22:00 337.975329 7.5207 BFGS: 220 14:22:00 336.848336 7.4877 BFGS: 221 14:22:00 335.726325 7.4548 BFGS: 222 14:22:00 334.609281 7.4220 BFGS: 223 14:22:00 333.497187 7.3893 BFGS: 224 14:22:00 332.390028 7.3567 BFGS: 225 14:22:00 331.287788 7.3244 BFGS: 226 14:22:00 330.190369 7.2930 BFGS: 227 14:22:00 329.097797 7.2618 BFGS: 228 14:22:00 328.010048 7.2307 BFGS: 229 14:22:00 326.927097 7.1996 BFGS: 230 14:22:00 325.848919 7.1687 BFGS: 231 14:22:00 324.775487 7.1380 BFGS: 232 14:22:01 323.706691 7.1078 BFGS: 233 14:22:01 322.642452 7.0777 BFGS: 234 14:22:01 321.582754 7.0476 BFGS: 235 14:22:01 320.527581 7.0177 BFGS: 236 14:22:01 319.476918 6.9878 BFGS: 237 14:22:01 318.430751 6.9580 BFGS: 238 14:22:01 317.389066 6.9283 BFGS: 239 14:22:01 316.351849 6.8987 BFGS: 240 14:22:01 315.319087 6.8691 BFGS: 241 14:22:01 314.290765 6.8397 BFGS: 242 14:22:01 313.266872 6.8103 BFGS: 243 14:22:01 312.247393 6.7810 BFGS: 244 14:22:01 311.232317 6.7518 BFGS: 245 14:22:01 310.221537 6.7238 BFGS: 246 14:22:02 309.214861 6.6958 BFGS: 247 14:22:02 308.212282 6.6679 BFGS: 248 14:22:02 307.213795 6.6401 BFGS: 249 14:22:02 306.219393 6.6124 BFGS: 250 14:22:02 305.229070 6.5847 BFGS: 251 14:22:02 304.242820 6.5571 BFGS: 252 14:22:02 303.260636 6.5296 BFGS: 253 14:22:02 302.282513 6.5022 BFGS: 254 14:22:02 301.308404 6.4756 BFGS: 255 14:22:02 300.338182 6.4494 BFGS: 256 14:22:02 299.371831 6.4232 BFGS: 257 14:22:02 298.409345 6.3972 BFGS: 258 14:22:02 297.450719 6.3712 BFGS: 259 14:22:02 296.495947 6.3452 BFGS: 260 14:22:02 295.545021 6.3194 BFGS: 261 14:22:02 294.597936 6.2936 BFGS: 262 14:22:03 293.654685 6.2679 BFGS: 263 14:22:03 292.715260 6.2423 BFGS: 264 14:22:03 291.779654 6.2167 BFGS: 265 14:22:03 290.847860 6.1912 BFGS: 266 14:22:03 289.919869 6.1658 BFGS: 267 14:22:03 288.995674 6.1404 BFGS: 268 14:22:03 288.075252 6.1155 BFGS: 269 14:22:03 287.158519 6.0914 BFGS: 270 14:22:03 286.245488 6.0672 BFGS: 271 14:22:03 285.336144 6.0432 BFGS: 272 14:22:03 284.430470 6.0192 BFGS: 273 14:22:03 283.528446 5.9955 BFGS: 274 14:22:03 282.629930 5.9726 BFGS: 275 14:22:03 281.734785 5.9498 BFGS: 276 14:22:04 280.843007 5.9270 BFGS: 277 14:22:04 279.954595 5.9043 BFGS: 278 14:22:04 279.069545 5.8817 BFGS: 279 14:22:04 278.187854 5.8591 BFGS: 280 14:22:04 277.309516 5.8366 BFGS: 281 14:22:04 276.434527 5.8141 BFGS: 282 14:22:04 275.562881 5.7917 BFGS: 283 14:22:04 274.694573 5.7693 BFGS: 284 14:22:04 273.829596 5.7470 BFGS: 285 14:22:04 272.967945 5.7248 BFGS: 286 14:22:04 272.109612 5.7026 BFGS: 287 14:22:04 271.254590 5.6805 BFGS: 288 14:22:04 270.402873 5.6584 BFGS: 289 14:22:04 269.554454 5.6364 BFGS: 290 14:22:05 268.709324 5.6145 BFGS: 291 14:22:05 267.867476 5.5926 BFGS: 292 14:22:05 267.028904 5.5707 BFGS: 293 14:22:05 266.193598 5.5489 BFGS: 294 14:22:05 265.361552 5.5272 BFGS: 295 14:22:05 264.532757 5.5055 BFGS: 296 14:22:05 263.707205 5.4839 BFGS: 297 14:22:05 262.884890 5.4624 BFGS: 298 14:22:05 262.065802 5.4409 BFGS: 299 14:22:05 261.249934 5.4194 BFGS: 300 14:22:05 260.437278 5.3980 BFGS: 301 14:22:05 259.627826 5.3767 BFGS: 302 14:22:05 258.821570 5.3554 BFGS: 303 14:22:05 258.018465 5.3349 BFGS: 304 14:22:06 257.218427 5.3147 BFGS: 305 14:22:06 256.421445 5.2945 BFGS: 306 14:22:06 255.627508 5.2744 BFGS: 307 14:22:06 254.836601 5.2543 BFGS: 308 14:22:06 254.048641 5.2353 BFGS: 309 14:22:06 253.263387 5.2164 BFGS: 310 14:22:06 252.480780 5.1983 BFGS: 311 14:22:06 251.700790 5.1804 BFGS: 312 14:22:06 250.923419 5.1626 BFGS: 313 14:22:06 250.148661 5.1448 BFGS: 314 14:22:06 249.376511 5.1270 BFGS: 315 14:22:06 248.606964 5.1093 BFGS: 316 14:22:07 247.840015 5.0917 BFGS: 317 14:22:07 247.075657 5.0741 BFGS: 318 14:22:07 246.313886 5.0566 BFGS: 319 14:22:07 245.554696 5.0391 BFGS: 320 14:22:07 244.798081 5.0216 BFGS: 321 14:22:07 244.044035 5.0042 BFGS: 322 14:22:07 243.292552 4.9869 BFGS: 323 14:22:07 242.543628 4.9696 BFGS: 324 14:22:07 241.797255 4.9523 BFGS: 325 14:22:07 241.053429 4.9351 BFGS: 326 14:22:07 240.312143 4.9180 BFGS: 327 14:22:07 239.573331 4.9017 BFGS: 328 14:22:08 238.837037 4.8855 BFGS: 329 14:22:08 238.103247 4.8694 BFGS: 330 14:22:08 237.371946 4.8532 BFGS: 331 14:22:08 236.643121 4.8372 BFGS: 332 14:22:08 235.916759 4.8211 BFGS: 333 14:22:08 235.192850 4.8052 BFGS: 334 14:22:08 234.471381 4.7892 BFGS: 335 14:22:08 233.752342 4.7733 BFGS: 336 14:22:08 233.035723 4.7574 BFGS: 337 14:22:08 232.321515 4.7416 BFGS: 338 14:22:08 231.609708 4.7258 BFGS: 339 14:22:08 230.900294 4.7101 BFGS: 340 14:22:09 230.193263 4.6944 BFGS: 341 14:22:09 229.488608 4.6787 BFGS: 342 14:22:09 228.786320 4.6631 BFGS: 343 14:22:09 228.086392 4.6475 BFGS: 344 14:22:09 227.388817 4.6319 BFGS: 345 14:22:09 226.693586 4.6164 BFGS: 346 14:22:09 226.000692 4.6010 BFGS: 347 14:22:09 225.310117 4.5859 BFGS: 348 14:22:09 224.621790 4.5714 BFGS: 349 14:22:09 223.935718 4.5569 BFGS: 350 14:22:09 223.251890 4.5425 BFGS: 351 14:22:09 222.570292 4.5281 BFGS: 352 14:22:09 221.890914 4.5138 BFGS: 353 14:22:09 221.213746 4.4994 BFGS: 354 14:22:10 220.538777 4.4851 BFGS: 355 14:22:10 219.865998 4.4709 BFGS: 356 14:22:10 219.195399 4.4567 BFGS: 357 14:22:10 218.526972 4.4425 BFGS: 358 14:22:10 217.860708 4.4285 BFGS: 359 14:22:10 217.196514 4.4153 BFGS: 360 14:22:10 216.534323 4.4021 BFGS: 361 14:22:10 215.874129 4.3890 BFGS: 362 14:22:10 215.215926 4.3759 BFGS: 363 14:22:10 214.559707 4.3628 BFGS: 364 14:22:10 213.905466 4.3498 BFGS: 365 14:22:10 213.253197 4.3368 BFGS: 366 14:22:10 212.602895 4.3238 BFGS: 367 14:22:10 211.954553 4.3108 BFGS: 368 14:22:10 211.308167 4.2979 BFGS: 369 14:22:10 210.663730 4.2851 BFGS: 370 14:22:11 210.021237 4.2722 BFGS: 371 14:22:11 209.380683 4.2594 BFGS: 372 14:22:11 208.742062 4.2466 BFGS: 373 14:22:11 208.105369 4.2339 BFGS: 374 14:22:11 207.470598 4.2212 BFGS: 375 14:22:11 206.837745 4.2085 BFGS: 376 14:22:11 206.206804 4.1958 BFGS: 377 14:22:11 205.577771 4.1832 BFGS: 378 14:22:11 204.950639 4.1706 BFGS: 379 14:22:11 204.325406 4.1580 BFGS: 380 14:22:11 203.702064 4.1455 BFGS: 381 14:22:11 203.080610 4.1330 BFGS: 382 14:22:11 202.461035 4.1206 BFGS: 383 14:22:11 201.843291 4.1086 BFGS: 384 14:22:11 201.227369 4.0966 BFGS: 385 14:22:11 200.613263 4.0847 BFGS: 386 14:22:12 200.000966 4.0727 BFGS: 387 14:22:12 199.390474 4.0608 BFGS: 388 14:22:12 198.781782 4.0489 BFGS: 389 14:22:12 198.174885 4.0371 BFGS: 390 14:22:12 197.569777 4.0253 BFGS: 391 14:22:12 196.966455 4.0135 BFGS: 392 14:22:12 196.364912 4.0017 BFGS: 393 14:22:12 195.765144 3.9900 BFGS: 394 14:22:12 195.167147 3.9783 BFGS: 395 14:22:12 194.570916 3.9666 BFGS: 396 14:22:12 193.976446 3.9549 BFGS: 397 14:22:12 193.383732 3.9433 BFGS: 398 14:22:12 192.792771 3.9317 BFGS: 399 14:22:12 192.203557 3.9201 BFGS: 400 14:22:12 191.616087 3.9086 BFGS: 401 14:22:13 191.030355 3.8971 BFGS: 402 14:22:13 190.446358 3.8856 BFGS: 403 14:22:13 189.864088 3.8742 BFGS: 404 14:22:13 189.283529 3.8628 BFGS: 405 14:22:13 188.704676 3.8515 BFGS: 406 14:22:13 188.127525 3.8402 BFGS: 407 14:22:13 187.552072 3.8290 BFGS: 408 14:22:13 186.978313 3.8178 BFGS: 409 14:22:13 186.406243 3.8066 BFGS: 410 14:22:13 185.835858 3.7954 BFGS: 411 14:22:13 185.267154 3.7842 BFGS: 412 14:22:13 184.700127 3.7731 BFGS: 413 14:22:13 184.134773 3.7620 BFGS: 414 14:22:13 183.571088 3.7510 BFGS: 415 14:22:13 183.009067 3.7399 BFGS: 416 14:22:13 182.448684 3.7292 BFGS: 417 14:22:13 181.889912 3.7186 BFGS: 418 14:22:14 181.332748 3.7079 BFGS: 419 14:22:14 180.777188 3.6973 BFGS: 420 14:22:14 180.223229 3.6868 BFGS: 421 14:22:14 179.670867 3.6762 BFGS: 422 14:22:14 179.120099 3.6657 BFGS: 423 14:22:14 178.570920 3.6552 BFGS: 424 14:22:14 178.023327 3.6447 BFGS: 425 14:22:14 177.477317 3.6342 BFGS: 426 14:22:14 176.932884 3.6238 BFGS: 427 14:22:14 176.390027 3.6134 BFGS: 428 14:22:14 175.848740 3.6030 BFGS: 429 14:22:14 175.309020 3.5926 BFGS: 430 14:22:14 174.770862 3.5823 BFGS: 431 14:22:14 174.234264 3.5720 BFGS: 432 14:22:14 173.699221 3.5617 BFGS: 433 14:22:14 173.165729 3.5514 BFGS: 434 14:22:15 172.633784 3.5412 BFGS: 435 14:22:15 172.103383 3.5310 BFGS: 436 14:22:15 171.574522 3.5208 BFGS: 437 14:22:15 171.047196 3.5106 BFGS: 438 14:22:15 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4.612722 0.1689 BFGS: 1534 14:23:09 4.587050 0.1684 BFGS: 1535 14:23:09 4.561463 0.1679 BFGS: 1536 14:23:09 4.535959 0.1673 BFGS: 1537 14:23:09 4.510540 0.1668 BFGS: 1538 14:23:09 4.485204 0.1663 BFGS: 1539 14:23:09 4.459952 0.1657 BFGS: 1540 14:23:09 4.434784 0.1652 BFGS: 1541 14:23:09 4.409699 0.1647 BFGS: 1542 14:23:09 4.384698 0.1642 BFGS: 1543 14:23:09 4.359780 0.1636 BFGS: 1544 14:23:09 4.334945 0.1631 BFGS: 1545 14:23:09 4.310193 0.1626 BFGS: 1546 14:23:09 4.285524 0.1620 BFGS: 1547 14:23:09 4.260937 0.1615 BFGS: 1548 14:23:09 4.236434 0.1610 BFGS: 1549 14:23:09 4.212013 0.1605 BFGS: 1550 14:23:09 4.187675 0.1599 BFGS: 1551 14:23:09 4.163419 0.1594 BFGS: 1552 14:23:09 4.139245 0.1589 BFGS: 1553 14:23:09 4.115153 0.1584 BFGS: 1554 14:23:09 4.091144 0.1579 BFGS: 1555 14:23:09 4.067216 0.1573 BFGS: 1556 14:23:09 4.043370 0.1568 BFGS: 1557 14:23:09 4.019606 0.1563 BFGS: 1558 14:23:09 3.995923 0.1558 BFGS: 1559 14:23:09 3.972322 0.1553 BFGS: 1560 14:23:09 3.948803 0.1547 BFGS: 1561 14:23:09 3.925364 0.1542 BFGS: 1562 14:23:10 3.902007 0.1537 BFGS: 1563 14:23:10 3.878730 0.1532 BFGS: 1564 14:23:10 3.855535 0.1527 BFGS: 1565 14:23:10 3.832420 0.1522 BFGS: 1566 14:23:10 3.809386 0.1516 BFGS: 1567 14:23:10 3.786433 0.1511 BFGS: 1568 14:23:10 3.763560 0.1506 BFGS: 1569 14:23:10 3.740767 0.1501 BFGS: 1570 14:23:10 3.718055 0.1496 BFGS: 1571 14:23:10 3.695423 0.1491 BFGS: 1572 14:23:10 3.672871 0.1486 BFGS: 1573 14:23:10 3.650398 0.1481 BFGS: 1574 14:23:10 3.628006 0.1475 BFGS: 1575 14:23:10 3.605693 0.1470 BFGS: 1576 14:23:10 3.583460 0.1465 BFGS: 1577 14:23:10 3.561306 0.1460 BFGS: 1578 14:23:10 3.539232 0.1455 BFGS: 1579 14:23:10 3.517237 0.1450 BFGS: 1580 14:23:10 3.495321 0.1445 BFGS: 1581 14:23:10 3.473484 0.1440 BFGS: 1582 14:23:10 3.451726 0.1435 BFGS: 1583 14:23:10 3.430046 0.1430 BFGS: 1584 14:23:10 3.408446 0.1425 BFGS: 1585 14:23:10 3.386924 0.1420 BFGS: 1586 14:23:10 3.365481 0.1415 BFGS: 1587 14:23:10 3.344115 0.1410 BFGS: 1588 14:23:10 3.322829 0.1405 BFGS: 1589 14:23:10 3.301620 0.1400 BFGS: 1590 14:23:10 3.280489 0.1395 BFGS: 1591 14:23:10 3.259437 0.1390 BFGS: 1592 14:23:10 3.238462 0.1385 BFGS: 1593 14:23:10 3.217565 0.1380 BFGS: 1594 14:23:10 3.196745 0.1375 BFGS: 1595 14:23:10 3.176003 0.1370 BFGS: 1596 14:23:11 3.155339 0.1365 BFGS: 1597 14:23:11 3.134751 0.1360 BFGS: 1598 14:23:11 3.114241 0.1355 BFGS: 1599 14:23:11 3.093808 0.1350 BFGS: 1600 14:23:11 3.073452 0.1345 BFGS: 1601 14:23:11 3.053173 0.1340 BFGS: 1602 14:23:11 3.032971 0.1335 BFGS: 1603 14:23:11 3.012845 0.1330 BFGS: 1604 14:23:11 2.992796 0.1325 BFGS: 1605 14:23:11 2.972823 0.1320 BFGS: 1606 14:23:11 2.952926 0.1315 BFGS: 1607 14:23:11 2.933106 0.1310 BFGS: 1608 14:23:11 2.913362 0.1305 BFGS: 1609 14:23:11 2.893694 0.1301 BFGS: 1610 14:23:11 2.874102 0.1296 BFGS: 1611 14:23:11 2.854586 0.1291 BFGS: 1612 14:23:11 2.835145 0.1286 BFGS: 1613 14:23:11 2.815780 0.1281 BFGS: 1614 14:23:11 2.796490 0.1276 BFGS: 1615 14:23:11 2.777276 0.1271 BFGS: 1616 14:23:11 2.758137 0.1266 BFGS: 1617 14:23:11 2.739074 0.1262 BFGS: 1618 14:23:11 2.720085 0.1257 BFGS: 1619 14:23:11 2.701171 0.1252 BFGS: 1620 14:23:11 2.682333 0.1247 BFGS: 1621 14:23:11 2.663569 0.1242 BFGS: 1622 14:23:11 2.644879 0.1237 BFGS: 1623 14:23:11 2.626265 0.1233 BFGS: 1624 14:23:11 2.607724 0.1228 BFGS: 1625 14:23:11 2.589258 0.1223 BFGS: 1626 14:23:11 2.570867 0.1218 BFGS: 1627 14:23:11 2.552549 0.1213 BFGS: 1628 14:23:11 2.534306 0.1209 BFGS: 1629 14:23:12 2.516136 0.1204 BFGS: 1630 14:23:12 2.498041 0.1199 BFGS: 1631 14:23:12 2.480019 0.1194 BFGS: 1632 14:23:12 2.462070 0.1189 BFGS: 1633 14:23:12 2.444196 0.1185 BFGS: 1634 14:23:12 2.426394 0.1180 BFGS: 1635 14:23:12 2.408666 0.1175 BFGS: 1636 14:23:12 2.391012 0.1170 BFGS: 1637 14:23:12 2.373430 0.1166 BFGS: 1638 14:23:12 2.355922 0.1161 BFGS: 1639 14:23:12 2.338486 0.1156 BFGS: 1640 14:23:12 2.321123 0.1151 BFGS: 1641 14:23:12 2.303833 0.1147 BFGS: 1642 14:23:12 2.286616 0.1142 BFGS: 1643 14:23:12 2.269471 0.1137 BFGS: 1644 14:23:12 2.252399 0.1133 BFGS: 1645 14:23:12 2.235399 0.1128 BFGS: 1646 14:23:12 2.218471 0.1123 BFGS: 1647 14:23:12 2.201616 0.1118 BFGS: 1648 14:23:12 2.184832 0.1114 BFGS: 1649 14:23:12 2.168120 0.1109 BFGS: 1650 14:23:12 2.151481 0.1104 BFGS: 1651 14:23:12 2.134913 0.1100 BFGS: 1652 14:23:12 2.118416 0.1095 BFGS: 1653 14:23:12 2.101991 0.1090 BFGS: 1654 14:23:12 2.085638 0.1086 BFGS: 1655 14:23:12 2.069356 0.1081 BFGS: 1656 14:23:12 2.053146 0.1077 BFGS: 1657 14:23:12 2.037006 0.1072 BFGS: 1658 14:23:12 2.020938 0.1067 BFGS: 1659 14:23:12 2.004940 0.1063 BFGS: 1660 14:23:12 1.989014 0.1058 BFGS: 1661 14:23:12 1.973158 0.1053 BFGS: 1662 14:23:12 1.957373 0.1049 BFGS: 1663 14:23:12 1.941658 0.1044 BFGS: 1664 14:23:13 1.926014 0.1040 BFGS: 1665 14:23:13 1.910441 0.1035 BFGS: 1666 14:23:13 1.894937 0.1030 BFGS: 1667 14:23:13 1.879504 0.1026 BFGS: 1668 14:23:13 1.864141 0.1021 BFGS: 1669 14:23:13 1.848848 0.1017 BFGS: 1670 14:23:13 1.833626 0.1012 BFGS: 1671 14:23:13 1.818472 0.1007 BFGS: 1672 14:23:13 1.803389 0.1003 BFGS: 1673 14:23:13 1.788375 0.0998 BFGS: 1674 14:23:13 1.773431 0.0994 BFGS: 1675 14:23:13 1.758556 0.0989 BFGS: 1676 14:23:13 1.743751 0.0985 BFGS: 1677 14:23:13 1.729015 0.0980 BFGS: 1678 14:23:13 1.714348 0.0976 BFGS: 1679 14:23:13 1.699750 0.0971 BFGS: 1680 14:23:13 1.685221 0.0967 BFGS: 1681 14:23:13 1.670761 0.0962 BFGS: 1682 14:23:13 1.656370 0.0958 BFGS: 1683 14:23:13 1.642048 0.0953 BFGS: 1684 14:23:13 1.627794 0.0949 BFGS: 1685 14:23:13 1.613609 0.0944 BFGS: 1686 14:23:13 1.599492 0.0940 BFGS: 1687 14:23:13 1.585444 0.0935 BFGS: 1688 14:23:13 1.571464 0.0931 BFGS: 1689 14:23:13 1.557552 0.0926 BFGS: 1690 14:23:13 1.543708 0.0922 BFGS: 1691 14:23:13 1.529932 0.0917 BFGS: 1692 14:23:13 1.516224 0.0913 BFGS: 1693 14:23:14 1.502584 0.0908 BFGS: 1694 14:23:14 1.489011 0.0904 BFGS: 1695 14:23:14 1.475507 0.0899 BFGS: 1696 14:23:14 1.462069 0.0895 BFGS: 1697 14:23:14 1.448700 0.0891 BFGS: 1698 14:23:14 1.435397 0.0886 BFGS: 1699 14:23:14 1.422162 0.0882 BFGS: 1700 14:23:14 1.408994 0.0877 BFGS: 1701 14:23:14 1.395893 0.0873 BFGS: 1702 14:23:14 1.382859 0.0869 BFGS: 1703 14:23:14 1.369892 0.0864 BFGS: 1704 14:23:14 1.356992 0.0860 BFGS: 1705 14:23:14 1.344158 0.0855 BFGS: 1706 14:23:14 1.331392 0.0851 BFGS: 1707 14:23:14 1.318692 0.0847 BFGS: 1708 14:23:14 1.306058 0.0842 BFGS: 1709 14:23:14 1.293490 0.0838 BFGS: 1710 14:23:14 1.280989 0.0833 BFGS: 1711 14:23:14 1.268555 0.0829 BFGS: 1712 14:23:14 1.256186 0.0825 BFGS: 1713 14:23:14 1.243883 0.0820 BFGS: 1714 14:23:14 1.231647 0.0816 BFGS: 1715 14:23:14 1.219476 0.0812 BFGS: 1716 14:23:14 1.207371 0.0807 BFGS: 1717 14:23:14 1.195331 0.0803 BFGS: 1718 14:23:15 1.183358 0.0799 BFGS: 1719 14:23:15 1.171449 0.0794 BFGS: 1720 14:23:15 1.159607 0.0790 BFGS: 1721 14:23:15 1.147829 0.0786 BFGS: 1722 14:23:15 1.136117 0.0781 BFGS: 1723 14:23:15 1.124470 0.0777 BFGS: 1724 14:23:15 1.112888 0.0773 BFGS: 1725 14:23:15 1.101371 0.0769 BFGS: 1726 14:23:15 1.089919 0.0764 BFGS: 1727 14:23:15 1.078532 0.0760 BFGS: 1728 14:23:15 1.067210 0.0756 BFGS: 1729 14:23:15 1.055952 0.0751 BFGS: 1730 14:23:15 1.044759 0.0747 BFGS: 1731 14:23:15 1.033631 0.0743 BFGS: 1732 14:23:15 1.022566 0.0739 BFGS: 1733 14:23:15 1.011567 0.0734 BFGS: 1734 14:23:15 1.000631 0.0730 BFGS: 1735 14:23:15 0.989760 0.0726 BFGS: 1736 14:23:15 0.978952 0.0722 BFGS: 1737 14:23:15 0.968209 0.0717 BFGS: 1738 14:23:15 0.957530 0.0713 BFGS: 1739 14:23:15 0.946914 0.0709 BFGS: 1740 14:23:15 0.936363 0.0705 BFGS: 1741 14:23:15 0.925874 0.0701 BFGS: 1742 14:23:15 0.915450 0.0696 BFGS: 1743 14:23:15 0.905089 0.0692 BFGS: 1744 14:23:15 0.894791 0.0688 BFGS: 1745 14:23:15 0.884557 0.0684 BFGS: 1746 14:23:15 0.874386 0.0680 BFGS: 1747 14:23:16 0.864279 0.0675 BFGS: 1748 14:23:16 0.854234 0.0671 BFGS: 1749 14:23:16 0.844252 0.0667 BFGS: 1750 14:23:16 0.834334 0.0663 BFGS: 1751 14:23:16 0.824478 0.0659 BFGS: 1752 14:23:16 0.814685 0.0655 BFGS: 1753 14:23:16 0.804955 0.0650 BFGS: 1754 14:23:16 0.795287 0.0646 BFGS: 1755 14:23:16 0.785682 0.0642 BFGS: 1756 14:23:16 0.776139 0.0638 BFGS: 1757 14:23:16 0.766659 0.0634 BFGS: 1758 14:23:16 0.757241 0.0630 BFGS: 1759 14:23:16 0.747885 0.0626 BFGS: 1760 14:23:16 0.738591 0.0621 BFGS: 1761 14:23:16 0.729360 0.0617 BFGS: 1762 14:23:16 0.720190 0.0613 BFGS: 1763 14:23:16 0.711082 0.0609 BFGS: 1764 14:23:16 0.702036 0.0605 BFGS: 1765 14:23:16 0.693052 0.0601 BFGS: 1766 14:23:16 0.684130 0.0597 BFGS: 1767 14:23:16 0.675269 0.0593 BFGS: 1768 14:23:16 0.666470 0.0589 BFGS: 1769 14:23:16 0.657732 0.0584 BFGS: 1770 14:23:16 0.649055 0.0580 BFGS: 1771 14:23:16 0.640440 0.0576 BFGS: 1772 14:23:16 0.631886 0.0572 BFGS: 1773 14:23:16 0.623393 0.0568 BFGS: 1774 14:23:16 0.614961 0.0564 BFGS: 1775 14:23:16 0.606590 0.0560 BFGS: 1776 14:23:16 0.598280 0.0556 BFGS: 1777 14:23:16 0.590031 0.0552 BFGS: 1778 14:23:16 0.581842 0.0548 BFGS: 1779 14:23:16 0.573714 0.0544 BFGS: 1780 14:23:16 0.565647 0.0540 BFGS: 1781 14:23:16 0.557641 0.0536 BFGS: 1782 14:23:17 0.549694 0.0532 BFGS: 1783 14:23:17 0.541808 0.0528 BFGS: 1784 14:23:17 0.533983 0.0524 BFGS: 1785 14:23:17 0.526217 0.0520 BFGS: 1786 14:23:17 0.518512 0.0516 BFGS: 1787 14:23:17 0.510867 0.0512 BFGS: 1788 14:23:17 0.503281 0.0508 BFGS: 1789 14:23:17 0.495756 0.0504 BFGS: 1790 14:23:17 0.488291 0.0500 BFGS: 1791 14:23:17 0.480885 0.0496 BFGS: 1792 14:23:17 0.473539 0.0492 BFGS: 1793 14:23:17 0.466252 0.0488 BFGS: 1794 14:23:17 0.459025 0.0484 BFGS: 1795 14:23:17 0.451858 0.0480 BFGS: 1796 14:23:17 0.444750 0.0476 BFGS: 1797 14:23:17 0.437701 0.0472 BFGS: 1798 14:23:17 0.430711 0.0468 BFGS: 1799 14:23:17 0.423781 0.0464 BFGS: 1800 14:23:17 0.416910 0.0460 BFGS: 1801 14:23:17 0.410097 0.0456 BFGS: 1802 14:23:17 0.403344 0.0452 BFGS: 1803 14:23:17 0.396650 0.0448 BFGS: 1804 14:23:17 0.390014 0.0444 BFGS: 1805 14:23:17 0.383437 0.0441 BFGS: 1806 14:23:17 0.376919 0.0437 BFGS: 1807 14:23:17 0.370459 0.0433 BFGS: 1808 14:23:17 0.364058 0.0429 BFGS: 1809 14:23:17 0.357715 0.0425 BFGS: 1810 14:23:17 0.351431 0.0421 BFGS: 1811 14:23:17 0.345204 0.0417 BFGS: 1812 14:23:17 0.339037 0.0413 BFGS: 1813 14:23:17 0.332927 0.0409 BFGS: 1814 14:23:17 0.326875 0.0405 BFGS: 1815 14:23:17 0.320881 0.0402 BFGS: 1816 14:23:18 0.314946 0.0398 BFGS: 1817 14:23:18 0.309068 0.0394 BFGS: 1818 14:23:18 0.303248 0.0390 BFGS: 1819 14:23:18 0.297485 0.0386 BFGS: 1820 14:23:18 0.291781 0.0382 BFGS: 1821 14:23:18 0.286133 0.0378 BFGS: 1822 14:23:18 0.280544 0.0375 BFGS: 1823 14:23:18 0.275011 0.0371 BFGS: 1824 14:23:18 0.269537 0.0367 BFGS: 1825 14:23:18 0.264119 0.0363 BFGS: 1826 14:23:18 0.258759 0.0359 BFGS: 1827 14:23:18 0.253456 0.0355 BFGS: 1828 14:23:18 0.248209 0.0352 BFGS: 1829 14:23:18 0.243020 0.0348 BFGS: 1830 14:23:18 0.237888 0.0344 BFGS: 1831 14:23:18 0.232813 0.0340 BFGS: 1832 14:23:18 0.227795 0.0336 BFGS: 1833 14:23:18 0.222833 0.0333 BFGS: 1834 14:23:18 0.217928 0.0329 BFGS: 1835 14:23:18 0.213079 0.0325 BFGS: 1836 14:23:18 0.208287 0.0321 BFGS: 1837 14:23:18 0.203552 0.0317 BFGS: 1838 14:23:18 0.198873 0.0314 BFGS: 1839 14:23:18 0.194250 0.0310 BFGS: 1840 14:23:18 0.189684 0.0306 BFGS: 1841 14:23:18 0.185173 0.0302 BFGS: 1842 14:23:18 0.180719 0.0299 BFGS: 1843 14:23:18 0.176321 0.0295 BFGS: 1844 14:23:18 0.171979 0.0291 BFGS: 1845 14:23:18 0.167693 0.0287 BFGS: 1846 14:23:18 0.163463 0.0284 BFGS: 1847 14:23:18 0.159288 0.0280 BFGS: 1848 14:23:18 0.155169 0.0276 BFGS: 1849 14:23:18 0.151106 0.0272 BFGS: 1850 14:23:19 0.147098 0.0269 BFGS: 1851 14:23:19 0.143146 0.0265 BFGS: 1852 14:23:19 0.139250 0.0261 BFGS: 1853 14:23:19 0.135408 0.0257 BFGS: 1854 14:23:19 0.131622 0.0254 BFGS: 1855 14:23:19 0.127892 0.0250 BFGS: 1856 14:23:19 0.124216 0.0246 BFGS: 1857 14:23:19 0.120596 0.0243 BFGS: 1858 14:23:19 0.117030 0.0239 BFGS: 1859 14:23:19 0.113520 0.0235 BFGS: 1860 14:23:19 0.110065 0.0232 BFGS: 1861 14:23:19 0.106664 0.0228 BFGS: 1862 14:23:19 0.103318 0.0224 BFGS: 1863 14:23:19 0.100027 0.0220 BFGS: 1864 14:23:19 0.096791 0.0217 BFGS: 1865 14:23:19 0.093609 0.0213 BFGS: 1866 14:23:19 0.090482 0.0209 BFGS: 1867 14:23:19 0.087409 0.0206 BFGS: 1868 14:23:19 0.084390 0.0202 BFGS: 1869 14:23:19 0.081426 0.0198 BFGS: 1870 14:23:19 0.078516 0.0195 BFGS: 1871 14:23:19 0.075661 0.0191 BFGS: 1872 14:23:19 0.072859 0.0188 BFGS: 1873 14:23:19 0.070112 0.0184 BFGS: 1874 14:23:19 0.067419 0.0180 BFGS: 1875 14:23:19 0.064779 0.0177 BFGS: 1876 14:23:19 0.062194 0.0173 BFGS: 1877 14:23:19 0.059662 0.0169 BFGS: 1878 14:23:19 0.057184 0.0166 BFGS: 1879 14:23:19 0.054760 0.0162 BFGS: 1880 14:23:19 0.052389 0.0159 BFGS: 1881 14:23:19 0.050072 0.0155 BFGS: 1882 14:23:19 0.047808 0.0151 BFGS: 1883 14:23:19 0.045598 0.0148 BFGS: 1884 14:23:19 0.043441 0.0144 BFGS: 1885 14:23:20 0.041338 0.0141 BFGS: 1886 14:23:20 0.039288 0.0137 BFGS: 1887 14:23:20 0.037291 0.0133 BFGS: 1888 14:23:20 0.035347 0.0130 BFGS: 1889 14:23:20 0.033456 0.0126 BFGS: 1890 14:23:20 0.031619 0.0123 BFGS: 1891 14:23:20 0.029834 0.0119 BFGS: 1892 14:23:20 0.028102 0.0116 BFGS: 1893 14:23:20 0.026423 0.0112 BFGS: 1894 14:23:20 0.024796 0.0108 BFGS: 1895 14:23:20 0.023223 0.0105 BFGS: 1896 14:23:20 0.021702 0.0101 BFGS: 1897 14:23:20 0.020233 0.0098 BFGS: 1898 14:23:20 0.018817 0.0094 BFGS: 1899 14:23:20 0.017454 0.0091 BFGS: 1900 14:23:20 0.016143 0.0087 BFGS: 1901 14:23:20 0.014884 0.0084 BFGS: 1902 14:23:20 0.013678 0.0080 BFGS: 1903 14:23:20 0.012523 0.0077 BFGS: 1904 14:23:20 0.011421 0.0073 BFGS: 1905 14:23:20 0.010371 0.0070 BFGS: 1906 14:23:20 0.009373 0.0066 BFGS: 1907 14:23:20 0.008427 0.0063 BFGS: 1908 14:23:20 0.007533 0.0059 BFGS: 1909 14:23:20 0.006691 0.0056 BFGS: 1910 14:23:20 0.005900 0.0052 BFGS: 1911 14:23:20 0.005161 0.0050 BFGS: 1912 14:23:20 0.004474 0.0049 BFGS: 1913 14:23:20 0.003838 0.0049 BFGS: 1914 14:23:20 0.003254 0.0048 BFGS: 1915 14:23:20 0.002722 0.0047 BFGS: 1916 14:23:20 0.002240 0.0046 BFGS: 1917 14:23:20 0.001810 0.0045 BFGS: 1918 14:23:20 0.001431 0.0044 BFGS: 1919 14:23:20 0.001103 0.0043 BFGS: 1920 14:23:21 0.000827 0.0041 BFGS: 1921 14:23:21 0.000601 0.0040 BFGS: 1922 14:23:21 0.000419 0.0035 BFGS: 1923 14:23:21 0.000276 0.0029 BFGS: 1924 14:23:21 0.000165 0.0023 BFGS: 1925 14:23:21 0.000085 0.0021 BFGS: 1926 14:23:21 0.000034 0.0019 BFGS: 1927 14:23:21 0.000012 0.0016 BFGS: 1928 14:23:21 0.000006 0.0011 BFGS: 1929 14:23:21 0.000000 0.0002 BFGS: 1930 14:23:21 0.000000 0.0000 BFGS: 1931 14:23:21 -0.000000 0.0000 Minimization converged after 1931 steps. Maximum force component: 4.487259591489485e-12 eV/Angstrom Maximum stress component: 4.796631071303093e-15 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 1.80016238e-33] [5.00000000e-01 7.50000000e-01 5.83836448e-34] [1.69491433e-33 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.82999784e-01 6.82999784e-01 6.82999784e-01] [3.17000216e-01 3.17000216e-01 6.82999784e-01] [3.17000216e-01 6.82999784e-01 3.17000216e-01] [6.82999784e-01 3.17000216e-01 3.17000216e-01] [1.82999784e-01 1.82999784e-01 8.17000216e-01] [8.17000216e-01 8.17000216e-01 8.17000216e-01] [1.82999784e-01 8.17000216e-01 1.82999784e-01] [8.17000216e-01 1.82999784e-01 1.82999784e-01] [3.17000216e-01 3.17000216e-01 3.17000216e-01] [6.82999784e-01 6.82999784e-01 3.17000216e-01] [6.82999784e-01 3.17000216e-01 6.82999784e-01] [3.17000216e-01 6.82999784e-01 6.82999784e-01] [8.17000216e-01 8.17000216e-01 1.82999784e-01] [1.82999784e-01 1.82999784e-01 1.82999784e-01] [8.17000216e-01 1.82999784e-01 8.17000216e-01] [1.82999784e-01 8.17000216e-01 8.17000216e-01] [0.00000000e+00 3.09495171e-01 1.16297999e-01] [0.00000000e+00 6.90504829e-01 1.16297999e-01] [0.00000000e+00 3.09495171e-01 8.83702001e-01] [2.30370742e-33 6.90504829e-01 8.83702001e-01] [1.16297999e-01 9.73060747e-34 3.09495171e-01] [1.16297999e-01 6.22758878e-33 6.90504829e-01] [8.83702001e-01 0.00000000e+00 3.09495171e-01] [8.83702001e-01 1.14821168e-32 6.90504829e-01] [3.09495171e-01 1.16297999e-01 0.00000000e+00] [6.90504829e-01 1.16297999e-01 0.00000000e+00] [3.09495171e-01 8.83702001e-01 5.05991588e-33] [6.90504829e-01 8.83702001e-01 3.30840654e-33] [8.09495171e-01 5.00000000e-01 3.83702001e-01] [1.90504829e-01 5.00000000e-01 3.83702001e-01] [8.09495171e-01 5.00000000e-01 6.16297999e-01] [1.90504829e-01 5.00000000e-01 6.16297999e-01] [5.00000000e-01 6.16297999e-01 1.90504829e-01] [5.00000000e-01 6.16297999e-01 8.09495171e-01] [5.00000000e-01 3.83702001e-01 1.90504829e-01] [5.00000000e-01 3.83702001e-01 8.09495171e-01] [6.16297999e-01 8.09495171e-01 5.00000000e-01] [6.16297999e-01 1.90504829e-01 5.00000000e-01] [3.83702001e-01 8.09495171e-01 5.00000000e-01] [3.83702001e-01 1.90504829e-01 5.00000000e-01]] cellpar = Cell([[31.66799113631698, 3.117708338980736e-31, 3.233693264753502e-32], [1.2274739631273153e-31, 31.66799113631698, 4.5727279889972555e-17], [-2.7929189444301354e-32, 4.5727279889972783e-17, 31.66799113631698]]) 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] [-4.48725959e-12 -4.48725959e-12 -4.48725959e-12] [ 4.48725959e-12 4.48725959e-12 -4.48725959e-12] [ 4.48725959e-12 -4.48725959e-12 4.48725959e-12] [-4.48725959e-12 4.48725959e-12 4.48725959e-12] [-4.48725959e-12 -4.48725959e-12 4.48725959e-12] [ 4.48725959e-12 4.48725959e-12 4.48725959e-12] [-4.48725959e-12 4.48725959e-12 -4.48725959e-12] [ 4.48725959e-12 -4.48725959e-12 -4.48725959e-12] [ 4.48725959e-12 4.48725959e-12 4.48725959e-12] [-4.48725959e-12 -4.48725959e-12 4.48725959e-12] [-4.48725959e-12 4.48725959e-12 -4.48725959e-12] [ 4.48725959e-12 -4.48725959e-12 -4.48725959e-12] [ 4.48725959e-12 4.48725959e-12 -4.48725959e-12] [-4.48725959e-12 -4.48725959e-12 -4.48725959e-12] [ 4.48725959e-12 -4.48725959e-12 4.48725959e-12] [-4.48725959e-12 4.48725959e-12 4.48725959e-12] [ 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 = [-4.79663107e-15 -4.79663107e-15 -4.79663107e-15 2.68507091e-32 -3.27899887e-63 2.00561194e-63] energy per atom = -9.654113257610057e-18 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0