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 15:17:57 752.816571 19.438646 BFGS: 1 15:17:57 749.787191 19.351725 BFGS: 2 15:17:57 746.782426 19.265197 BFGS: 3 15:17:57 743.799876 19.179040 BFGS: 4 15:17:57 740.837745 19.093235 BFGS: 5 15:17:57 737.894660 19.007770 BFGS: 6 15:17:58 734.969551 18.922632 BFGS: 7 15:17:58 732.061569 18.837815 BFGS: 8 15:17:58 729.170032 18.753308 BFGS: 9 15:17:58 726.294309 18.670392 BFGS: 10 15:17:58 723.433758 18.588171 BFGS: 11 15:17:58 720.587916 18.507578 BFGS: 12 15:17:58 717.756349 18.427470 BFGS: 13 15:17:58 714.938808 18.347625 BFGS: 14 15:17:58 712.135082 18.268043 BFGS: 15 15:17:58 709.344984 18.188722 BFGS: 16 15:17:58 706.568344 18.109660 BFGS: 17 15:17:58 703.805015 18.030858 BFGS: 18 15:17:58 701.054859 17.952313 BFGS: 19 15:17:58 698.317752 17.874026 BFGS: 20 15:17:58 695.593582 17.795994 BFGS: 21 15:17:58 692.882241 17.718217 BFGS: 22 15:17:58 690.183632 17.640694 BFGS: 23 15:17:58 687.497663 17.563423 BFGS: 24 15:17:58 684.824247 17.486405 BFGS: 25 15:17:58 682.163301 17.409637 BFGS: 26 15:17:58 679.514748 17.333120 BFGS: 27 15:17:58 676.878514 17.256851 BFGS: 28 15:17:58 674.254525 17.180831 BFGS: 29 15:17:58 671.642715 17.105058 BFGS: 30 15:17:58 669.043016 17.029531 BFGS: 31 15:17:58 666.455365 16.954250 BFGS: 32 15:17:58 663.879698 16.879213 BFGS: 33 15:17:58 661.315957 16.804419 BFGS: 34 15:17:58 658.764081 16.729868 BFGS: 35 15:17:59 656.224014 16.655559 BFGS: 36 15:17:59 653.695699 16.581490 BFGS: 37 15:17:59 651.179082 16.507661 BFGS: 38 15:17:59 648.674110 16.434071 BFGS: 39 15:17:59 646.180729 16.360719 BFGS: 40 15:17:59 643.698888 16.287604 BFGS: 41 15:17:59 641.228537 16.214725 BFGS: 42 15:17:59 638.769625 16.142081 BFGS: 43 15:17:59 636.322104 16.069672 BFGS: 44 15:18:00 633.885925 15.997496 BFGS: 45 15:18:00 631.461041 15.925552 BFGS: 46 15:18:00 629.047405 15.853840 BFGS: 47 15:18:00 626.644971 15.782359 BFGS: 48 15:18:00 624.253693 15.711108 BFGS: 49 15:18:00 621.873526 15.640085 BFGS: 50 15:18:00 619.504426 15.569291 BFGS: 51 15:18:01 617.146349 15.498724 BFGS: 52 15:18:01 614.799251 15.428383 BFGS: 53 15:18:01 612.463090 15.358268 BFGS: 54 15:18:01 610.137823 15.288377 BFGS: 55 15:18:01 607.823408 15.218709 BFGS: 56 15:18:01 605.519803 15.149265 BFGS: 57 15:18:01 603.226963 15.080351 BFGS: 58 15:18:01 600.944687 15.012985 BFGS: 59 15:18:01 598.672897 14.945835 BFGS: 60 15:18:01 596.411531 14.878900 BFGS: 61 15:18:01 594.160530 14.812357 BFGS: 62 15:18:01 591.919701 14.746327 BFGS: 63 15:18:01 589.688864 14.680507 BFGS: 64 15:18:01 587.467995 14.614898 BFGS: 65 15:18:01 585.257068 14.549497 BFGS: 66 15:18:01 583.056058 14.484305 BFGS: 67 15:18:01 580.864921 14.419898 BFGS: 68 15:18:01 578.683608 14.356455 BFGS: 69 15:18:01 576.512196 14.293213 BFGS: 70 15:18:01 574.350636 14.230171 BFGS: 71 15:18:01 572.198877 14.167328 BFGS: 72 15:18:01 570.056873 14.104683 BFGS: 73 15:18:01 567.924581 14.042236 BFGS: 74 15:18:01 565.801957 13.979985 BFGS: 75 15:18:01 563.688959 13.917929 BFGS: 76 15:18:01 561.585548 13.856068 BFGS: 77 15:18:01 559.491684 13.794401 BFGS: 78 15:18:01 557.407328 13.733014 BFGS: 79 15:18:02 555.332379 13.672470 BFGS: 80 15:18:02 553.266763 13.612437 BFGS: 81 15:18:02 551.210316 13.553704 BFGS: 82 15:18:02 549.163000 13.495159 BFGS: 83 15:18:02 547.124762 13.436802 BFGS: 84 15:18:02 545.095554 13.378630 BFGS: 85 15:18:02 543.075331 13.320643 BFGS: 86 15:18:02 541.064052 13.262839 BFGS: 87 15:18:02 539.061678 13.205217 BFGS: 88 15:18:02 537.068170 13.147776 BFGS: 89 15:18:02 535.083495 13.090514 BFGS: 90 15:18:02 533.107618 13.033432 BFGS: 91 15:18:02 531.140506 12.976527 BFGS: 92 15:18:02 529.182127 12.919800 BFGS: 93 15:18:02 527.232450 12.863248 BFGS: 94 15:18:02 525.291444 12.806872 BFGS: 95 15:18:02 523.359043 12.751505 BFGS: 96 15:18:02 521.435007 12.696949 BFGS: 97 15:18:02 519.519254 12.642569 BFGS: 98 15:18:02 517.611760 12.588363 BFGS: 99 15:18:02 515.712499 12.534331 BFGS: 100 15:18:02 513.821447 12.480470 BFGS: 101 15:18:03 511.938580 12.426780 BFGS: 102 15:18:03 510.063876 12.373258 BFGS: 103 15:18:03 508.197298 12.320359 BFGS: 104 15:18:03 506.338782 12.269028 BFGS: 105 15:18:03 504.488506 12.217858 BFGS: 106 15:18:03 502.646409 12.166849 BFGS: 107 15:18:03 500.812434 12.115998 BFGS: 108 15:18:03 498.986495 12.065685 BFGS: 109 15:18:03 497.168340 12.015566 BFGS: 110 15:18:03 495.357898 11.966039 BFGS: 111 15:18:03 493.555071 11.916983 BFGS: 112 15:18:03 491.759827 11.868079 BFGS: 113 15:18:03 489.972126 11.819325 BFGS: 114 15:18:03 488.191931 11.770720 BFGS: 115 15:18:03 486.419205 11.722263 BFGS: 116 15:18:03 484.653915 11.673954 BFGS: 117 15:18:03 482.896027 11.625792 BFGS: 118 15:18:03 481.145511 11.577776 BFGS: 119 15:18:03 479.402336 11.529905 BFGS: 120 15:18:03 477.666473 11.482179 BFGS: 121 15:18:03 475.937893 11.434596 BFGS: 122 15:18:03 474.216570 11.387157 BFGS: 123 15:18:03 472.502476 11.339860 BFGS: 124 15:18:04 470.795584 11.292706 BFGS: 125 15:18:04 469.095871 11.245693 BFGS: 126 15:18:04 467.403310 11.198821 BFGS: 127 15:18:04 465.717876 11.152089 BFGS: 128 15:18:04 464.039546 11.105496 BFGS: 129 15:18:04 462.368296 11.059043 BFGS: 130 15:18:04 460.704101 11.012728 BFGS: 131 15:18:04 459.046940 10.966552 BFGS: 132 15:18:04 457.396789 10.920513 BFGS: 133 15:18:04 455.753625 10.874611 BFGS: 134 15:18:04 454.117426 10.828845 BFGS: 135 15:18:04 452.488170 10.783215 BFGS: 136 15:18:04 450.865835 10.737721 BFGS: 137 15:18:04 449.250399 10.692361 BFGS: 138 15:18:04 447.641841 10.647136 BFGS: 139 15:18:04 446.040139 10.602044 BFGS: 140 15:18:04 444.445271 10.557086 BFGS: 141 15:18:04 442.857218 10.512261 BFGS: 142 15:18:04 441.275958 10.467568 BFGS: 143 15:18:04 439.701470 10.423006 BFGS: 144 15:18:04 438.133734 10.378577 BFGS: 145 15:18:04 436.572728 10.334278 BFGS: 146 15:18:04 435.018433 10.290109 BFGS: 147 15:18:04 433.470829 10.246070 BFGS: 148 15:18:05 431.929894 10.202161 BFGS: 149 15:18:05 430.395610 10.158380 BFGS: 150 15:18:05 428.867955 10.114728 BFGS: 151 15:18:05 427.346911 10.071204 BFGS: 152 15:18:05 425.832456 10.027807 BFGS: 153 15:18:05 424.324573 9.984537 BFGS: 154 15:18:05 422.823240 9.941394 BFGS: 155 15:18:05 421.328438 9.898377 BFGS: 156 15:18:05 419.840149 9.855486 BFGS: 157 15:18:05 418.358352 9.812719 BFGS: 158 15:18:05 416.883028 9.770112 BFGS: 159 15:18:05 415.414144 9.727757 BFGS: 160 15:18:05 413.951665 9.685701 BFGS: 161 15:18:05 412.495513 9.644220 BFGS: 162 15:18:05 411.045650 9.602859 BFGS: 163 15:18:05 409.602059 9.561616 BFGS: 164 15:18:05 408.164724 9.520493 BFGS: 165 15:18:05 406.733627 9.479489 BFGS: 166 15:18:05 405.308749 9.438603 BFGS: 167 15:18:05 403.890074 9.397835 BFGS: 168 15:18:05 402.477582 9.357184 BFGS: 169 15:18:06 401.071257 9.316651 BFGS: 170 15:18:06 399.671080 9.276234 BFGS: 171 15:18:06 398.277032 9.235934 BFGS: 172 15:18:06 396.889096 9.195750 BFGS: 173 15:18:06 395.507254 9.155682 BFGS: 174 15:18:06 394.131488 9.115728 BFGS: 175 15:18:06 392.761772 9.076213 BFGS: 176 15:18:06 391.397927 9.037657 BFGS: 177 15:18:06 390.039775 8.999211 BFGS: 178 15:18:06 388.687323 8.960876 BFGS: 179 15:18:06 387.340571 8.922650 BFGS: 180 15:18:06 385.999519 8.884533 BFGS: 181 15:18:06 384.664165 8.846526 BFGS: 182 15:18:06 383.334473 8.809322 BFGS: 183 15:18:06 382.010451 8.772639 BFGS: 184 15:18:06 380.692143 8.736064 BFGS: 185 15:18:06 379.379523 8.699597 BFGS: 186 15:18:06 378.072566 8.663237 BFGS: 187 15:18:06 376.771246 8.626985 BFGS: 188 15:18:06 375.475539 8.590839 BFGS: 189 15:18:06 374.185420 8.554798 BFGS: 190 15:18:06 372.900866 8.518864 BFGS: 191 15:18:06 371.621854 8.483034 BFGS: 192 15:18:06 370.348359 8.447309 BFGS: 193 15:18:06 369.080360 8.411688 BFGS: 194 15:18:06 367.817835 8.376171 BFGS: 195 15:18:07 366.560762 8.340756 BFGS: 196 15:18:07 365.309118 8.305445 BFGS: 197 15:18:07 364.062884 8.270236 BFGS: 198 15:18:07 362.822039 8.235129 BFGS: 199 15:18:07 361.586561 8.200123 BFGS: 200 15:18:07 360.356431 8.165218 BFGS: 201 15:18:07 359.131630 8.130413 BFGS: 202 15:18:07 357.912137 8.095709 BFGS: 203 15:18:07 356.697934 8.061104 BFGS: 204 15:18:07 355.489001 8.026599 BFGS: 205 15:18:07 354.285320 7.992193 BFGS: 206 15:18:07 353.086872 7.957885 BFGS: 207 15:18:07 351.893640 7.923675 BFGS: 208 15:18:07 350.705606 7.889562 BFGS: 209 15:18:07 349.522751 7.855547 BFGS: 210 15:18:07 348.345058 7.821629 BFGS: 211 15:18:07 347.172510 7.787807 BFGS: 212 15:18:07 346.005090 7.754081 BFGS: 213 15:18:07 344.842781 7.720451 BFGS: 214 15:18:07 343.685566 7.686916 BFGS: 215 15:18:07 342.533428 7.653477 BFGS: 216 15:18:07 341.386352 7.620131 BFGS: 217 15:18:07 340.244320 7.586880 BFGS: 218 15:18:07 339.107318 7.553723 BFGS: 219 15:18:07 337.975329 7.520659 BFGS: 220 15:18:07 336.848336 7.487688 BFGS: 221 15:18:07 335.726325 7.454810 BFGS: 222 15:18:07 334.609281 7.422024 BFGS: 223 15:18:07 333.497187 7.389330 BFGS: 224 15:18:07 332.390028 7.356728 BFGS: 225 15:18:07 331.287788 7.324353 BFGS: 226 15:18:07 330.190369 7.293034 BFGS: 227 15:18:07 329.097797 7.261809 BFGS: 228 15:18:08 328.010048 7.230675 BFGS: 229 15:18:08 326.927097 7.199632 BFGS: 230 15:18:08 325.848919 7.168681 BFGS: 231 15:18:08 324.775487 7.138029 BFGS: 232 15:18:08 323.706691 7.107817 BFGS: 233 15:18:08 322.642452 7.077690 BFGS: 234 15:18:08 321.582754 7.047647 BFGS: 235 15:18:08 320.527581 7.017689 BFGS: 236 15:18:08 319.476918 6.987815 BFGS: 237 15:18:08 318.430751 6.958024 BFGS: 238 15:18:08 317.389066 6.928316 BFGS: 239 15:18:08 316.351849 6.898691 BFGS: 240 15:18:08 315.319087 6.869148 BFGS: 241 15:18:08 314.290765 6.839687 BFGS: 242 15:18:08 313.266872 6.810308 BFGS: 243 15:18:08 312.247393 6.781010 BFGS: 244 15:18:08 311.232317 6.751834 BFGS: 245 15:18:08 310.221537 6.723789 BFGS: 246 15:18:08 309.214861 6.695822 BFGS: 247 15:18:08 308.212282 6.667933 BFGS: 248 15:18:08 307.213795 6.640120 BFGS: 249 15:18:08 306.219393 6.612385 BFGS: 250 15:18:08 305.229070 6.584725 BFGS: 251 15:18:08 304.242820 6.557141 BFGS: 252 15:18:08 303.260636 6.529633 BFGS: 253 15:18:08 302.282513 6.502199 BFGS: 254 15:18:08 301.308404 6.475571 BFGS: 255 15:18:08 300.338182 6.449364 BFGS: 256 15:18:08 299.371831 6.423228 BFGS: 257 15:18:08 298.409345 6.397164 BFGS: 258 15:18:08 297.450719 6.371171 BFGS: 259 15:18:08 296.495947 6.345250 BFGS: 260 15:18:08 295.545021 6.319399 BFGS: 261 15:18:08 294.597936 6.293618 BFGS: 262 15:18:09 293.654685 6.267908 BFGS: 263 15:18:09 292.715260 6.242267 BFGS: 264 15:18:09 291.779654 6.216696 BFGS: 265 15:18:09 290.847860 6.191193 BFGS: 266 15:18:09 289.919869 6.165760 BFGS: 267 15:18:09 288.995674 6.140395 BFGS: 268 15:18:09 288.075252 6.115542 BFGS: 269 15:18:09 287.158519 6.091353 BFGS: 270 15:18:09 286.245488 6.067231 BFGS: 271 15:18:09 285.336144 6.043178 BFGS: 272 15:18:09 284.430470 6.019191 BFGS: 273 15:18:09 283.528446 5.995536 BFGS: 274 15:18:09 282.629930 5.972644 BFGS: 275 15:18:09 281.734785 5.949813 BFGS: 276 15:18:09 280.843007 5.927042 BFGS: 277 15:18:09 279.954595 5.904332 BFGS: 278 15:18:09 279.069545 5.881682 BFGS: 279 15:18:09 278.187854 5.859091 BFGS: 280 15:18:09 277.309516 5.836560 BFGS: 281 15:18:09 276.434527 5.814087 BFGS: 282 15:18:09 275.562881 5.791674 BFGS: 283 15:18:09 274.694573 5.769319 BFGS: 284 15:18:09 273.829596 5.747022 BFGS: 285 15:18:09 272.967945 5.724784 BFGS: 286 15:18:09 272.109612 5.702603 BFGS: 287 15:18:09 271.254590 5.680480 BFGS: 288 15:18:09 270.402873 5.658415 BFGS: 289 15:18:10 269.554454 5.636406 BFGS: 290 15:18:10 268.709324 5.614455 BFGS: 291 15:18:10 267.867476 5.592561 BFGS: 292 15:18:10 267.028904 5.570723 BFGS: 293 15:18:10 266.193598 5.548942 BFGS: 294 15:18:10 265.361552 5.527217 BFGS: 295 15:18:10 264.532757 5.505548 BFGS: 296 15:18:10 263.707205 5.483935 BFGS: 297 15:18:10 262.884890 5.462377 BFGS: 298 15:18:10 262.065802 5.440875 BFGS: 299 15:18:10 261.249934 5.419429 BFGS: 300 15:18:10 260.437278 5.398038 BFGS: 301 15:18:10 259.627826 5.376701 BFGS: 302 15:18:10 258.821570 5.355420 BFGS: 303 15:18:10 258.018465 5.334893 BFGS: 304 15:18:10 257.218427 5.314669 BFGS: 305 15:18:10 256.421445 5.294499 BFGS: 306 15:18:10 255.627508 5.274382 BFGS: 307 15:18:10 254.836601 5.254316 BFGS: 308 15:18:10 254.048641 5.235279 BFGS: 309 15:18:10 253.263387 5.216350 BFGS: 310 15:18:10 252.480780 5.198302 BFGS: 311 15:18:10 251.700790 5.180406 BFGS: 312 15:18:10 250.923419 5.162562 BFGS: 313 15:18:10 250.148661 5.144770 BFGS: 314 15:18:10 249.376511 5.127028 BFGS: 315 15:18:10 248.606964 5.109337 BFGS: 316 15:18:10 247.840015 5.091696 BFGS: 317 15:18:10 247.075657 5.074104 BFGS: 318 15:18:10 246.313886 5.056561 BFGS: 319 15:18:10 245.554696 5.039066 BFGS: 320 15:18:10 244.798081 5.021620 BFGS: 321 15:18:10 244.044035 5.004222 BFGS: 322 15:18:11 243.292552 4.986871 BFGS: 323 15:18:11 242.543628 4.969568 BFGS: 324 15:18:11 241.797255 4.952312 BFGS: 325 15:18:11 241.053429 4.935102 BFGS: 326 15:18:11 240.312143 4.917961 BFGS: 327 15:18:11 239.573331 4.901719 BFGS: 328 15:18:11 238.837037 4.885519 BFGS: 329 15:18:11 238.103247 4.869361 BFGS: 330 15:18:11 237.371946 4.853246 BFGS: 331 15:18:11 236.643121 4.837172 BFGS: 332 15:18:11 235.916759 4.821141 BFGS: 333 15:18:11 235.192850 4.805150 BFGS: 334 15:18:11 234.471381 4.789202 BFGS: 335 15:18:11 233.752342 4.773294 BFGS: 336 15:18:11 233.035723 4.757427 BFGS: 337 15:18:11 232.321515 4.741601 BFGS: 338 15:18:11 231.609708 4.725816 BFGS: 339 15:18:11 230.900294 4.710071 BFGS: 340 15:18:11 230.193263 4.694366 BFGS: 341 15:18:11 229.488608 4.678702 BFGS: 342 15:18:11 228.786320 4.663077 BFGS: 343 15:18:11 228.086392 4.647491 BFGS: 344 15:18:11 227.388817 4.631946 BFGS: 345 15:18:11 226.693586 4.616439 BFGS: 346 15:18:11 226.000692 4.600972 BFGS: 347 15:18:11 225.310117 4.585934 BFGS: 348 15:18:11 224.621790 4.571422 BFGS: 349 15:18:11 223.935718 4.556948 BFGS: 350 15:18:11 223.251890 4.542512 BFGS: 351 15:18:11 222.570292 4.528113 BFGS: 352 15:18:11 221.890914 4.513752 BFGS: 353 15:18:11 221.213746 4.499428 BFGS: 354 15:18:11 220.538777 4.485141 BFGS: 355 15:18:11 219.865998 4.470890 BFGS: 356 15:18:11 219.195399 4.456676 BFGS: 357 15:18:11 218.526972 4.442497 BFGS: 358 15:18:11 217.860708 4.428463 BFGS: 359 15:18:11 217.196514 4.415265 BFGS: 360 15:18:11 216.534323 4.402099 BFGS: 361 15:18:11 215.874129 4.388966 BFGS: 362 15:18:11 215.215926 4.375866 BFGS: 363 15:18:11 214.559707 4.362798 BFGS: 364 15:18:11 213.905466 4.349762 BFGS: 365 15:18:11 213.253197 4.336759 BFGS: 366 15:18:11 212.602895 4.323787 BFGS: 367 15:18:11 211.954553 4.310848 BFGS: 368 15:18:11 211.308167 4.297940 BFGS: 369 15:18:11 210.663730 4.285064 BFGS: 370 15:18:11 210.021237 4.272219 BFGS: 371 15:18:11 209.380683 4.259405 BFGS: 372 15:18:11 208.742062 4.246623 BFGS: 373 15:18:12 208.105369 4.233872 BFGS: 374 15:18:12 207.470598 4.221152 BFGS: 375 15:18:12 206.837745 4.208462 BFGS: 376 15:18:12 206.206804 4.195804 BFGS: 377 15:18:12 205.577771 4.183176 BFGS: 378 15:18:12 204.950639 4.170578 BFGS: 379 15:18:12 204.325406 4.158011 BFGS: 380 15:18:12 203.702064 4.145474 BFGS: 381 15:18:12 203.080610 4.132967 BFGS: 382 15:18:12 202.461035 4.120639 BFGS: 383 15:18:12 201.843291 4.108617 BFGS: 384 15:18:12 201.227369 4.096625 BFGS: 385 15:18:12 200.613263 4.084661 BFGS: 386 15:18:12 200.000966 4.072725 BFGS: 387 15:18:12 199.390474 4.060818 BFGS: 388 15:18:12 198.781782 4.048940 BFGS: 389 15:18:12 198.174885 4.037090 BFGS: 390 15:18:12 197.569777 4.025268 BFGS: 391 15:18:12 196.966455 4.013474 BFGS: 392 15:18:12 196.364912 4.001708 BFGS: 393 15:18:12 195.765144 3.989970 BFGS: 394 15:18:12 195.167147 3.978260 BFGS: 395 15:18:12 194.570916 3.966577 BFGS: 396 15:18:12 193.976446 3.954922 BFGS: 397 15:18:12 193.383732 3.943295 BFGS: 398 15:18:12 192.792771 3.931695 BFGS: 399 15:18:12 192.203557 3.920122 BFGS: 400 15:18:12 191.616087 3.908576 BFGS: 401 15:18:12 191.030355 3.897058 BFGS: 402 15:18:12 190.446358 3.885567 BFGS: 403 15:18:12 189.864088 3.874167 BFGS: 404 15:18:12 189.283529 3.862835 BFGS: 405 15:18:12 188.704676 3.851528 BFGS: 406 15:18:12 188.127525 3.840249 BFGS: 407 15:18:12 187.552072 3.828995 BFGS: 408 15:18:12 186.978313 3.817768 BFGS: 409 15:18:13 186.406243 3.806567 BFGS: 410 15:18:13 185.835858 3.795392 BFGS: 411 15:18:13 185.267154 3.784244 BFGS: 412 15:18:13 184.700127 3.773121 BFGS: 413 15:18:13 184.134773 3.762024 BFGS: 414 15:18:13 183.571088 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61.411175 1.135538 BFGS: 777 15:18:24 61.240898 1.131422 BFGS: 778 15:18:24 61.071237 1.127315 BFGS: 779 15:18:24 60.902189 1.123215 BFGS: 780 15:18:24 60.733755 1.119123 BFGS: 781 15:18:24 60.565934 1.115040 BFGS: 782 15:18:25 60.398723 1.110964 BFGS: 783 15:18:25 60.232122 1.106895 BFGS: 784 15:18:25 60.066130 1.102835 BFGS: 785 15:18:25 59.900746 1.098782 BFGS: 786 15:18:25 59.735968 1.094738 BFGS: 787 15:18:25 59.571796 1.090701 BFGS: 788 15:18:25 59.408227 1.086671 BFGS: 789 15:18:25 59.245262 1.082649 BFGS: 790 15:18:25 59.082899 1.078636 BFGS: 791 15:18:25 58.921137 1.074629 BFGS: 792 15:18:25 58.759975 1.070631 BFGS: 793 15:18:25 58.599411 1.066639 BFGS: 794 15:18:25 58.439445 1.062656 BFGS: 795 15:18:25 58.280075 1.058680 BFGS: 796 15:18:25 58.121301 1.054712 BFGS: 797 15:18:25 57.963121 1.050780 BFGS: 798 15:18:25 57.805494 1.047314 BFGS: 799 15:18:25 57.648388 1.043856 BFGS: 800 15:18:25 57.491797 1.040409 BFGS: 801 15:18:25 57.335719 1.036970 BFGS: 802 15:18:25 57.180150 1.033541 BFGS: 803 15:18:25 57.025088 1.030121 BFGS: 804 15:18:25 56.870529 1.026710 BFGS: 805 15:18:25 56.716472 1.023309 BFGS: 806 15:18:25 56.562913 1.019916 BFGS: 807 15:18:25 56.409850 1.016532 BFGS: 808 15:18:25 56.257282 1.013156 BFGS: 809 15:18:25 56.105206 1.009789 BFGS: 810 15:18:26 55.953621 1.006431 BFGS: 811 15:18:26 55.802524 1.003082 BFGS: 812 15:18:26 55.651913 0.999741 BFGS: 813 15:18:26 55.501788 0.996408 BFGS: 814 15:18:26 55.352146 0.993083 BFGS: 815 15:18:26 55.202986 0.989767 BFGS: 816 15:18:26 55.054306 0.986459 BFGS: 817 15:18:26 54.906105 0.983159 BFGS: 818 15:18:26 54.758382 0.979866 BFGS: 819 15:18:26 54.611135 0.976582 BFGS: 820 15:18:26 54.464363 0.973306 BFGS: 821 15:18:26 54.318065 0.970038 BFGS: 822 15:18:26 54.172239 0.966777 BFGS: 823 15:18:26 54.026885 0.963524 BFGS: 824 15:18:26 53.882001 0.960279 BFGS: 825 15:18:26 53.737586 0.957042 BFGS: 826 15:18:26 53.593639 0.953812 BFGS: 827 15:18:26 53.450159 0.950589 BFGS: 828 15:18:26 53.307145 0.947374 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15:18:27 49.611414 0.869856 BFGS: 856 15:18:27 49.479901 0.867360 BFGS: 857 15:18:27 49.348739 0.864871 BFGS: 858 15:18:27 49.217925 0.862390 BFGS: 859 15:18:27 49.087460 0.859915 BFGS: 860 15:18:27 48.957342 0.857447 BFGS: 861 15:18:27 48.827571 0.854986 BFGS: 862 15:18:27 48.698146 0.852531 BFGS: 863 15:18:27 48.569067 0.850083 BFGS: 864 15:18:27 48.440331 0.847642 BFGS: 865 15:18:27 48.311940 0.845207 BFGS: 866 15:18:27 48.183890 0.842868 BFGS: 867 15:18:27 48.056166 0.840634 BFGS: 868 15:18:27 47.928768 0.838407 BFGS: 869 15:18:27 47.801697 0.836187 BFGS: 870 15:18:27 47.674949 0.833975 BFGS: 871 15:18:27 47.548524 0.831816 BFGS: 872 15:18:27 47.422392 0.830007 BFGS: 873 15:18:27 47.296535 0.828202 BFGS: 874 15:18:27 47.170954 0.826399 BFGS: 875 15:18:27 47.045649 0.824599 BFGS: 876 15:18:27 46.920618 0.822802 BFGS: 877 15:18:27 46.795861 0.821008 BFGS: 878 15:18:27 46.671377 0.819218 BFGS: 879 15:18:27 46.547167 0.817430 BFGS: 880 15:18:27 46.423229 0.815645 BFGS: 881 15:18:27 46.299563 0.813863 BFGS: 882 15:18:27 46.176169 0.812084 BFGS: 883 15:18:27 46.053046 0.810308 BFGS: 884 15:18:27 45.930193 0.808535 BFGS: 885 15:18:27 45.807611 0.806765 BFGS: 886 15:18:27 45.685299 0.804998 BFGS: 887 15:18:27 45.563256 0.803233 BFGS: 888 15:18:27 45.441482 0.801472 BFGS: 889 15:18:27 45.319977 0.799714 BFGS: 890 15:18:28 45.198739 0.797958 BFGS: 891 15:18:28 45.077770 0.796206 BFGS: 892 15:18:28 44.957067 0.794456 BFGS: 893 15:18:28 44.836632 0.792709 BFGS: 894 15:18:28 44.716463 0.790966 BFGS: 895 15:18:28 44.596560 0.789225 BFGS: 896 15:18:28 44.476923 0.787487 BFGS: 897 15:18:28 44.357551 0.785752 BFGS: 898 15:18:28 44.238444 0.784019 BFGS: 899 15:18:28 44.119602 0.782290 BFGS: 900 15:18:28 44.001024 0.780564 BFGS: 901 15:18:28 43.882709 0.778840 BFGS: 902 15:18:28 43.764657 0.777119 BFGS: 903 15:18:28 43.646869 0.775401 BFGS: 904 15:18:28 43.529343 0.773686 BFGS: 905 15:18:28 43.412079 0.771974 BFGS: 906 15:18:28 43.295076 0.770265 BFGS: 907 15:18:28 43.178335 0.768559 BFGS: 908 15:18:28 43.061855 0.766855 BFGS: 909 15:18:28 42.945635 0.765154 BFGS: 910 15:18:28 42.829675 0.763456 BFGS: 911 15:18:28 42.713975 0.761761 BFGS: 912 15:18:28 42.598535 0.760069 BFGS: 913 15:18:28 42.483353 0.758379 BFGS: 914 15:18:28 42.368429 0.756692 BFGS: 915 15:18:28 42.253764 0.755009 BFGS: 916 15:18:28 42.139356 0.753327 BFGS: 917 15:18:28 42.025206 0.751649 BFGS: 918 15:18:28 41.911312 0.749974 BFGS: 919 15:18:28 41.797675 0.748301 BFGS: 920 15:18:28 41.684294 0.746631 BFGS: 921 15:18:28 41.571169 0.744963 BFGS: 922 15:18:28 41.458299 0.743299 BFGS: 923 15:18:29 41.345683 0.741637 BFGS: 924 15:18:29 41.233322 0.739978 BFGS: 925 15:18:29 41.121216 0.738322 BFGS: 926 15:18:29 41.009362 0.736668 BFGS: 927 15:18:29 40.897762 0.735018 BFGS: 928 15:18:29 40.786415 0.733370 BFGS: 929 15:18:29 40.675321 0.731724 BFGS: 930 15:18:29 40.564478 0.730082 BFGS: 931 15:18:29 40.453887 0.728442 BFGS: 932 15:18:29 40.343547 0.726804 BFGS: 933 15:18:29 40.233458 0.725170 BFGS: 934 15:18:29 40.123620 0.723538 BFGS: 935 15:18:29 40.014031 0.721909 BFGS: 936 15:18:29 39.904692 0.720282 BFGS: 937 15:18:29 39.795602 0.718659 BFGS: 938 15:18:29 39.686761 0.717037 BFGS: 939 15:18:29 39.578169 0.715419 BFGS: 940 15:18:29 39.469824 0.713803 BFGS: 941 15:18:29 39.361727 0.712190 BFGS: 942 15:18:29 39.253877 0.710579 BFGS: 943 15:18:29 39.146274 0.708971 BFGS: 944 15:18:29 39.038918 0.707366 BFGS: 945 15:18:29 38.931807 0.705764 BFGS: 946 15:18:29 38.824942 0.704164 BFGS: 947 15:18:29 38.718322 0.702566 BFGS: 948 15:18:29 38.611947 0.700971 BFGS: 949 15:18:29 38.505817 0.699379 BFGS: 950 15:18:29 38.399930 0.697790 BFGS: 951 15:18:29 38.294287 0.696203 BFGS: 952 15:18:29 38.188887 0.694618 BFGS: 953 15:18:29 38.083730 0.693037 BFGS: 954 15:18:29 37.978816 0.691457 BFGS: 955 15:18:29 37.874143 0.689881 BFGS: 956 15:18:29 37.769712 0.688307 BFGS: 957 15:18:29 37.665523 0.686735 BFGS: 958 15:18:29 37.561574 0.685166 BFGS: 959 15:18:29 37.457865 0.683600 BFGS: 960 15:18:29 37.354397 0.682036 BFGS: 961 15:18:29 37.251168 0.680475 BFGS: 962 15:18:29 37.148178 0.678916 BFGS: 963 15:18:29 37.045428 0.677360 BFGS: 964 15:18:29 36.942916 0.675806 BFGS: 965 15:18:29 36.840641 0.674255 BFGS: 966 15:18:29 36.738605 0.672706 BFGS: 967 15:18:29 36.636806 0.671160 BFGS: 968 15:18:29 36.535243 0.669616 BFGS: 969 15:18:29 36.433918 0.668075 BFGS: 970 15:18:29 36.332828 0.666536 BFGS: 971 15:18:29 36.231974 0.665000 BFGS: 972 15:18:29 36.131356 0.663467 BFGS: 973 15:18:29 36.030972 0.661935 BFGS: 974 15:18:29 35.930823 0.660407 BFGS: 975 15:18:29 35.830908 0.658880 BFGS: 976 15:18:29 35.731227 0.657357 BFGS: 977 15:18:29 35.631780 0.655835 BFGS: 978 15:18:29 35.532565 0.654316 BFGS: 979 15:18:29 35.433583 0.652800 BFGS: 980 15:18:30 35.334833 0.651286 BFGS: 981 15:18:30 35.236316 0.649774 BFGS: 982 15:18:30 35.138029 0.648265 BFGS: 983 15:18:30 35.039974 0.646758 BFGS: 984 15:18:30 34.942150 0.645254 BFGS: 985 15:18:30 34.844556 0.643752 BFGS: 986 15:18:30 34.747192 0.642253 BFGS: 987 15:18:30 34.650057 0.640756 BFGS: 988 15:18:30 34.553152 0.639261 BFGS: 989 15:18:30 34.456476 0.637769 BFGS: 990 15:18:30 34.360028 0.636279 BFGS: 991 15:18:30 34.263808 0.634792 BFGS: 992 15:18:30 34.167816 0.633307 BFGS: 993 15:18:30 34.072051 0.631824 BFGS: 994 15:18:30 33.976514 0.630344 BFGS: 995 15:18:30 33.881203 0.628866 BFGS: 996 15:18:30 33.786118 0.627390 BFGS: 997 15:18:30 33.691259 0.625917 BFGS: 998 15:18:30 33.596625 0.624446 BFGS: 999 15:18:30 33.502217 0.622977 BFGS: 1000 15:18:30 33.408033 0.621511 BFGS: 1001 15:18:30 33.314074 0.620047 BFGS: 1002 15:18:30 33.220339 0.618586 BFGS: 1003 15:18:30 33.126827 0.617127 BFGS: 1004 15:18:30 33.033539 0.615670 BFGS: 1005 15:18:30 32.940473 0.614215 BFGS: 1006 15:18:30 32.847630 0.612763 BFGS: 1007 15:18:30 32.755010 0.611313 BFGS: 1008 15:18:30 32.662611 0.609866 BFGS: 1009 15:18:30 32.570433 0.608420 BFGS: 1010 15:18:30 32.478477 0.606977 BFGS: 1011 15:18:30 32.386741 0.605537 BFGS: 1012 15:18:30 32.295226 0.604098 BFGS: 1013 15:18:30 32.203931 0.602662 BFGS: 1014 15:18:30 32.112855 0.601228 BFGS: 1015 15:18:30 32.021999 0.599797 BFGS: 1016 15:18:30 31.931361 0.598367 BFGS: 1017 15:18:30 31.840942 0.596940 BFGS: 1018 15:18:30 31.750742 0.595516 BFGS: 1019 15:18:30 31.660759 0.594093 BFGS: 1020 15:18:30 31.570994 0.592673 BFGS: 1021 15:18:30 31.481446 0.591255 BFGS: 1022 15:18:30 31.392114 0.589839 BFGS: 1023 15:18:30 31.302999 0.588426 BFGS: 1024 15:18:30 31.214101 0.587014 BFGS: 1025 15:18:30 31.125418 0.585605 BFGS: 1026 15:18:30 31.036950 0.584198 BFGS: 1027 15:18:30 30.948697 0.582794 BFGS: 1028 15:18:30 30.860659 0.581391 BFGS: 1029 15:18:30 30.772835 0.579991 BFGS: 1030 15:18:30 30.685226 0.578593 BFGS: 1031 15:18:30 30.597830 0.577197 BFGS: 1032 15:18:30 30.510647 0.575804 BFGS: 1033 15:18:30 30.423677 0.574412 BFGS: 1034 15:18:30 30.336920 0.573023 BFGS: 1035 15:18:31 30.250375 0.571636 BFGS: 1036 15:18:31 30.164042 0.570251 BFGS: 1037 15:18:31 30.077920 0.568868 BFGS: 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15:18:39 2.462070 0.118943 BFGS: 1633 15:18:39 2.444196 0.118467 BFGS: 1634 15:18:39 2.426394 0.117990 BFGS: 1635 15:18:39 2.408666 0.117515 BFGS: 1636 15:18:39 2.391012 0.117040 BFGS: 1637 15:18:39 2.373430 0.116565 BFGS: 1638 15:18:39 2.355922 0.116091 BFGS: 1639 15:18:39 2.338486 0.115618 BFGS: 1640 15:18:39 2.321123 0.115145 BFGS: 1641 15:18:39 2.303833 0.114673 BFGS: 1642 15:18:39 2.286616 0.114201 BFGS: 1643 15:18:39 2.269471 0.113730 BFGS: 1644 15:18:39 2.252399 0.113259 BFGS: 1645 15:18:39 2.235399 0.112789 BFGS: 1646 15:18:39 2.218471 0.112319 BFGS: 1647 15:18:39 2.201616 0.111850 BFGS: 1648 15:18:39 2.184832 0.111381 BFGS: 1649 15:18:39 2.168120 0.110913 BFGS: 1650 15:18:40 2.151481 0.110446 BFGS: 1651 15:18:40 2.134913 0.109979 BFGS: 1652 15:18:40 2.118416 0.109512 BFGS: 1653 15:18:40 2.101991 0.109046 BFGS: 1654 15:18:40 2.085638 0.108581 BFGS: 1655 15:18:40 2.069356 0.108116 BFGS: 1656 15:18:40 2.053146 0.107652 BFGS: 1657 15:18:40 2.037006 0.107188 BFGS: 1658 15:18:40 2.020938 0.106725 BFGS: 1659 15:18:40 2.004940 0.106262 BFGS: 1660 15:18:40 1.989014 0.105800 BFGS: 1661 15:18:40 1.973158 0.105338 BFGS: 1662 15:18:40 1.957373 0.104877 BFGS: 1663 15:18:40 1.941658 0.104416 BFGS: 1664 15:18:40 1.926014 0.103956 BFGS: 1665 15:18:40 1.910441 0.103496 BFGS: 1666 15:18:40 1.894937 0.103037 BFGS: 1667 15:18:40 1.879504 0.102579 BFGS: 1668 15:18:40 1.864141 0.102121 BFGS: 1669 15:18:40 1.848848 0.101663 BFGS: 1670 15:18:40 1.833626 0.101206 BFGS: 1671 15:18:40 1.818472 0.100750 BFGS: 1672 15:18:40 1.803389 0.100294 BFGS: 1673 15:18:40 1.788375 0.099838 BFGS: 1674 15:18:40 1.773431 0.099383 BFGS: 1675 15:18:40 1.758556 0.098929 BFGS: 1676 15:18:40 1.743751 0.098475 BFGS: 1677 15:18:40 1.729015 0.098022 BFGS: 1678 15:18:40 1.714348 0.097569 BFGS: 1679 15:18:40 1.699750 0.097117 BFGS: 1680 15:18:40 1.685221 0.096665 BFGS: 1681 15:18:40 1.670761 0.096214 BFGS: 1682 15:18:40 1.656370 0.095763 BFGS: 1683 15:18:40 1.642048 0.095313 BFGS: 1684 15:18:40 1.627794 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BFGS: 1816 15:18:42 0.314946 0.039768 BFGS: 1817 15:18:42 0.309068 0.039381 BFGS: 1818 15:18:42 0.303248 0.038995 BFGS: 1819 15:18:42 0.297485 0.038609 BFGS: 1820 15:18:42 0.291781 0.038223 BFGS: 1821 15:18:42 0.286133 0.037838 BFGS: 1822 15:18:42 0.280544 0.037454 BFGS: 1823 15:18:42 0.275011 0.037069 BFGS: 1824 15:18:42 0.269537 0.036686 BFGS: 1825 15:18:42 0.264119 0.036302 BFGS: 1826 15:18:42 0.258759 0.035919 BFGS: 1827 15:18:42 0.253456 0.035537 BFGS: 1828 15:18:42 0.248209 0.035155 BFGS: 1829 15:18:42 0.243020 0.034773 BFGS: 1830 15:18:42 0.237888 0.034392 BFGS: 1831 15:18:42 0.232813 0.034011 BFGS: 1832 15:18:42 0.227795 0.033631 BFGS: 1833 15:18:42 0.222833 0.033251 BFGS: 1834 15:18:42 0.217928 0.032871 BFGS: 1835 15:18:42 0.213079 0.032492 BFGS: 1836 15:18:42 0.208287 0.032114 BFGS: 1837 15:18:42 0.203552 0.031735 BFGS: 1838 15:18:42 0.198873 0.031358 BFGS: 1839 15:18:42 0.194250 0.030980 BFGS: 1840 15:18:42 0.189684 0.030603 BFGS: 1841 15:18:42 0.185173 0.030227 BFGS: 1842 15:18:42 0.180719 0.029851 BFGS: 1843 15:18:42 0.176321 0.029475 BFGS: 1844 15:18:42 0.171979 0.029099 BFGS: 1845 15:18:42 0.167693 0.028725 BFGS: 1846 15:18:42 0.163463 0.028350 BFGS: 1847 15:18:42 0.159288 0.027976 BFGS: 1848 15:18:42 0.155169 0.027602 BFGS: 1849 15:18:42 0.151106 0.027229 BFGS: 1850 15:18:42 0.147098 0.026856 BFGS: 1851 15:18:42 0.143146 0.026484 BFGS: 1852 15:18:42 0.139250 0.026112 BFGS: 1853 15:18:42 0.135408 0.025740 BFGS: 1854 15:18:42 0.131622 0.025369 BFGS: 1855 15:18:42 0.127892 0.024998 BFGS: 1856 15:18:42 0.124216 0.024628 BFGS: 1857 15:18:42 0.120596 0.024258 BFGS: 1858 15:18:43 0.117030 0.023888 BFGS: 1859 15:18:43 0.113520 0.023519 BFGS: 1860 15:18:43 0.110065 0.023150 BFGS: 1861 15:18:43 0.106664 0.022782 BFGS: 1862 15:18:43 0.103318 0.022414 BFGS: 1863 15:18:43 0.100027 0.022046 BFGS: 1864 15:18:43 0.096791 0.021679 BFGS: 1865 15:18:43 0.093609 0.021313 BFGS: 1866 15:18:43 0.090482 0.020946 BFGS: 1867 15:18:43 0.087409 0.020580 BFGS: 1868 15:18:43 0.084390 0.020215 BFGS: 1869 15:18:43 0.081426 0.019850 BFGS: 1870 15:18:43 0.078516 0.019485 BFGS: 1871 15:18:43 0.075661 0.019120 BFGS: 1872 15:18:43 0.072859 0.018756 BFGS: 1873 15:18:43 0.070112 0.018393 BFGS: 1874 15:18:43 0.067419 0.018030 BFGS: 1875 15:18:43 0.064779 0.017667 BFGS: 1876 15:18:43 0.062194 0.017304 BFGS: 1877 15:18:43 0.059662 0.016942 BFGS: 1878 15:18:43 0.057184 0.016581 BFGS: 1879 15:18:43 0.054760 0.016219 BFGS: 1880 15:18:43 0.052389 0.015858 BFGS: 1881 15:18:43 0.050072 0.015498 BFGS: 1882 15:18:43 0.047808 0.015138 BFGS: 1883 15:18:43 0.045598 0.014778 BFGS: 1884 15:18:43 0.043441 0.014419 BFGS: 1885 15:18:43 0.041338 0.014060 BFGS: 1886 15:18:43 0.039288 0.013701 BFGS: 1887 15:18:43 0.037291 0.013343 BFGS: 1888 15:18:43 0.035347 0.012985 BFGS: 1889 15:18:43 0.033456 0.012628 BFGS: 1890 15:18:43 0.031619 0.012270 BFGS: 1891 15:18:43 0.029834 0.011914 BFGS: 1892 15:18:43 0.028102 0.011557 BFGS: 1893 15:18:43 0.026423 0.011201 BFGS: 1894 15:18:43 0.024796 0.010846 BFGS: 1895 15:18:43 0.023223 0.010490 BFGS: 1896 15:18:43 0.021702 0.010135 BFGS: 1897 15:18:43 0.020233 0.009781 BFGS: 1898 15:18:43 0.018817 0.009427 BFGS: 1899 15:18:43 0.017454 0.009073 BFGS: 1900 15:18:43 0.016143 0.008719 BFGS: 1901 15:18:43 0.014884 0.008366 BFGS: 1902 15:18:43 0.013678 0.008013 BFGS: 1903 15:18:43 0.012523 0.007661 BFGS: 1904 15:18:43 0.011421 0.007309 BFGS: 1905 15:18:43 0.010371 0.006957 BFGS: 1906 15:18:43 0.009373 0.006605 BFGS: 1907 15:18:43 0.008427 0.006254 BFGS: 1908 15:18:43 0.007533 0.005903 BFGS: 1909 15:18:43 0.006691 0.005553 BFGS: 1910 15:18:43 0.005900 0.005203 BFGS: 1911 15:18:43 0.005161 0.005026 BFGS: 1912 15:18:43 0.004474 0.004942 BFGS: 1913 15:18:43 0.003838 0.004856 BFGS: 1914 15:18:43 0.003254 0.004766 BFGS: 1915 15:18:43 0.002722 0.004672 BFGS: 1916 15:18:43 0.002240 0.004574 BFGS: 1917 15:18:43 0.001810 0.004472 BFGS: 1918 15:18:43 0.001431 0.004366 BFGS: 1919 15:18:43 0.001103 0.004253 BFGS: 1920 15:18:43 0.000827 0.004134 BFGS: 1921 15:18:43 0.000601 0.004007 BFGS: 1922 15:18:43 0.000419 0.003461 BFGS: 1923 15:18:43 0.000276 0.002947 BFGS: 1924 15:18:43 0.000165 0.002308 BFGS: 1925 15:18:43 0.000085 0.002130 BFGS: 1926 15:18:43 0.000034 0.001933 BFGS: 1927 15:18:43 0.000012 0.001551 BFGS: 1928 15:18:44 0.000006 0.001104 BFGS: 1929 15:18:44 0.000000 0.000237 BFGS: 1930 15:18:44 0.000000 0.000000 BFGS: 1931 15:18:44 -0.000000 0.000000 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