element(s): ['C'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3798', '0.57333668', '0.81976373'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.81976373 0.81976373 0. ]] spacegroup = 139 cell = [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]] ========================================= Step Time Energy fmax BFGS: 0 09:48:34 1014.444776 215.462321 BFGS: 1 09:48:34 986.846782 206.694358 BFGS: 2 09:48:34 962.307966 212.982384 BFGS: 3 09:48:34 936.513750 203.023762 BFGS: 4 09:48:34 910.440440 195.293750 BFGS: 5 09:48:34 885.072755 187.851749 BFGS: 6 09:48:34 861.057417 180.836566 BFGS: 7 09:48:34 838.394054 174.235404 BFGS: 8 09:48:34 817.019397 168.038833 BFGS: 9 09:48:34 797.005283 162.281307 BFGS: 10 09:48:34 778.295211 156.949372 BFGS: 11 09:48:34 760.749618 151.958471 BFGS: 12 09:48:34 744.285787 147.283117 BFGS: 13 09:48:34 728.818776 142.898503 BFGS: 14 09:48:34 714.262998 138.800828 BFGS: 15 09:48:34 700.518789 134.955678 BFGS: 16 09:48:34 687.498265 131.328122 BFGS: 17 09:48:34 675.150007 127.903915 BFGS: 18 09:48:34 663.425377 124.678807 BFGS: 19 09:48:34 652.279561 121.634345 BFGS: 20 09:48:34 641.649972 118.752836 BFGS: 21 09:48:34 631.483975 116.038107 BFGS: 22 09:48:34 621.734530 113.458751 BFGS: 23 09:48:34 612.352559 110.999725 BFGS: 24 09:48:34 603.292058 108.656956 BFGS: 25 09:48:34 594.508505 106.425526 BFGS: 26 09:48:35 585.959507 104.287956 BFGS: 27 09:48:35 577.628703 102.234741 BFGS: 28 09:48:35 569.486923 100.259244 BFGS: 29 09:48:35 561.506832 98.353361 BFGS: 30 09:48:35 553.664735 96.508710 BFGS: 31 09:48:35 545.939475 94.718587 BFGS: 32 09:48:35 538.324602 92.978819 BFGS: 33 09:48:35 530.805261 91.284646 BFGS: 34 09:48:35 523.367048 89.632620 BFGS: 35 09:48:35 515.998325 88.025919 BFGS: 36 09:48:35 508.694146 86.451820 BFGS: 37 09:48:35 501.445376 84.906969 BFGS: 38 09:48:35 494.244731 83.388067 BFGS: 39 09:48:35 487.086526 81.892052 BFGS: 40 09:48:35 479.966501 80.416208 BFGS: 41 09:48:35 472.881428 78.964449 BFGS: 42 09:48:35 465.829582 77.528504 BFGS: 43 09:48:35 458.811691 76.107264 BFGS: 44 09:48:35 451.827966 74.699124 BFGS: 45 09:48:35 444.879357 73.302829 BFGS: 46 09:48:35 437.967500 71.917417 BFGS: 47 09:48:35 431.094631 70.542179 BFGS: 48 09:48:35 424.263495 69.176629 BFGS: 49 09:48:35 417.477220 67.822017 BFGS: 50 09:48:35 410.738812 66.488348 BFGS: 51 09:48:35 404.091501 65.176238 BFGS: 52 09:48:35 397.525489 63.905845 BFGS: 53 09:48:35 391.025944 62.650417 BFGS: 54 09:48:35 384.594541 61.409856 BFGS: 55 09:48:35 378.233159 60.184079 BFGS: 56 09:48:35 371.943778 58.973037 BFGS: 57 09:48:35 365.728415 57.776720 BFGS: 58 09:48:35 359.589074 56.595150 BFGS: 59 09:48:35 353.527710 55.428375 BFGS: 60 09:48:35 347.546206 54.276463 BFGS: 61 09:48:35 341.646347 53.139493 BFGS: 62 09:48:35 335.829808 52.017550 BFGS: 63 09:48:35 330.098139 50.910718 BFGS: 64 09:48:35 324.452562 49.819556 BFGS: 65 09:48:35 318.894005 48.745048 BFGS: 66 09:48:35 313.437391 47.688914 BFGS: 67 09:48:35 308.086741 46.665782 BFGS: 68 09:48:35 302.834046 45.669175 BFGS: 69 09:48:35 297.676556 44.691039 BFGS: 70 09:48:35 292.614202 43.738385 BFGS: 71 09:48:35 287.643970 42.815364 BFGS: 72 09:48:35 282.762340 41.908878 BFGS: 73 09:48:35 277.969316 41.018653 BFGS: 74 09:48:35 273.264634 40.151725 BFGS: 75 09:48:35 268.644118 39.315451 BFGS: 76 09:48:35 264.105732 38.497579 BFGS: 77 09:48:35 259.650489 37.694990 BFGS: 78 09:48:35 255.278012 36.907378 BFGS: 79 09:48:35 250.987779 36.134456 BFGS: 80 09:48:35 246.779154 35.375948 BFGS: 81 09:48:35 242.651052 34.647665 BFGS: 82 09:48:35 238.598822 33.937240 BFGS: 83 09:48:35 234.620976 33.239452 BFGS: 84 09:48:35 230.716945 32.554080 BFGS: 85 09:48:35 226.886102 31.880907 BFGS: 86 09:48:35 223.126692 31.229632 BFGS: 87 09:48:35 219.440710 30.591421 BFGS: 88 09:48:35 215.826711 29.977076 BFGS: 89 09:48:35 212.280234 29.374932 BFGS: 90 09:48:35 208.800541 28.784191 BFGS: 91 09:48:35 205.386945 28.204588 BFGS: 92 09:48:35 202.038697 27.635867 BFGS: 93 09:48:35 198.755002 27.077782 BFGS: 94 09:48:35 195.535032 26.530096 BFGS: 95 09:48:35 192.377874 25.992576 BFGS: 96 09:48:35 189.282798 25.465196 BFGS: 97 09:48:35 186.250550 24.948131 BFGS: 98 09:48:35 183.280013 24.441133 BFGS: 99 09:48:35 180.369996 23.945507 BFGS: 100 09:48:35 177.520192 23.460617 BFGS: 101 09:48:36 174.730129 22.985202 BFGS: 102 09:48:36 171.998500 22.519043 BFGS: 103 09:48:36 169.323989 22.067341 BFGS: 104 09:48:36 166.703512 21.630113 BFGS: 105 09:48:36 164.134489 21.200969 BFGS: 106 09:48:36 161.616160 20.779708 BFGS: 107 09:48:36 159.147757 20.366138 BFGS: 108 09:48:36 156.728506 19.960073 BFGS: 109 09:48:36 154.356951 19.563454 BFGS: 110 09:48:36 152.031814 19.175166 BFGS: 111 09:48:36 149.754113 18.794867 BFGS: 112 09:48:36 147.522913 18.422324 BFGS: 113 09:48:36 145.337282 18.057317 BFGS: 114 09:48:36 143.196234 17.705793 BFGS: 115 09:48:36 141.096856 17.379580 BFGS: 116 09:48:36 139.036066 17.059616 BFGS: 117 09:48:36 137.013244 16.745727 BFGS: 118 09:48:36 135.027388 16.456647 BFGS: 119 09:48:36 133.073690 16.175974 BFGS: 120 09:48:36 131.151241 15.900165 BFGS: 121 09:48:36 129.259773 15.629078 BFGS: 122 09:48:36 127.398991 15.362582 BFGS: 123 09:48:36 125.568581 15.100552 BFGS: 124 09:48:36 123.768212 14.842870 BFGS: 125 09:48:36 121.997539 14.589426 BFGS: 126 09:48:36 120.256208 14.340113 BFGS: 127 09:48:36 118.543857 14.094830 BFGS: 128 09:48:36 116.860114 13.853481 BFGS: 129 09:48:36 115.204661 13.615984 BFGS: 130 09:48:36 113.577641 13.382284 BFGS: 131 09:48:36 111.978611 13.152298 BFGS: 132 09:48:36 110.407138 12.925944 BFGS: 133 09:48:36 108.862795 12.703144 BFGS: 134 09:48:36 107.345163 12.483819 BFGS: 135 09:48:36 105.853808 12.271495 BFGS: 136 09:48:36 104.387510 12.070170 BFGS: 137 09:48:36 102.944798 11.871801 BFGS: 138 09:48:36 101.525395 11.676320 BFGS: 139 09:48:36 100.129020 11.483667 BFGS: 140 09:48:36 98.755397 11.293779 BFGS: 141 09:48:36 97.404248 11.106599 BFGS: 142 09:48:36 96.075299 10.922070 BFGS: 143 09:48:36 94.768276 10.740137 BFGS: 144 09:48:36 93.482691 10.561736 BFGS: 145 09:48:36 92.217747 10.386303 BFGS: 146 09:48:36 90.973192 10.213412 BFGS: 147 09:48:36 89.748783 10.043010 BFGS: 148 09:48:36 88.544280 9.875041 BFGS: 149 09:48:36 87.359293 9.712767 BFGS: 150 09:48:36 86.193282 9.554894 BFGS: 151 09:48:36 85.046108 9.399266 BFGS: 152 09:48:36 83.916684 9.270926 BFGS: 153 09:48:36 82.802419 9.144471 BFGS: 154 09:48:36 81.703150 9.019700 BFGS: 155 09:48:36 80.618723 8.896575 BFGS: 156 09:48:36 79.548984 8.775065 BFGS: 157 09:48:36 78.493780 8.655135 BFGS: 158 09:48:36 77.452959 8.536756 BFGS: 159 09:48:36 76.426370 8.419895 BFGS: 160 09:48:36 75.413861 8.304524 BFGS: 161 09:48:36 74.415283 8.190614 BFGS: 162 09:48:36 73.430488 8.078136 BFGS: 163 09:48:36 72.459329 7.967065 BFGS: 164 09:48:36 71.501660 7.857373 BFGS: 165 09:48:36 70.557337 7.749035 BFGS: 166 09:48:36 69.626218 7.642027 BFGS: 167 09:48:36 68.708160 7.536323 BFGS: 168 09:48:36 67.803025 7.431901 BFGS: 169 09:48:36 66.910675 7.328738 BFGS: 170 09:48:37 66.030973 7.226812 BFGS: 171 09:48:37 65.163784 7.126100 BFGS: 172 09:48:37 64.308975 7.026582 BFGS: 173 09:48:37 63.466415 6.928236 BFGS: 174 09:48:37 62.635975 6.831043 BFGS: 175 09:48:37 61.817525 6.734983 BFGS: 176 09:48:37 61.010903 6.641845 BFGS: 177 09:48:37 60.215687 6.553330 BFGS: 178 09:48:37 59.431925 6.465833 BFGS: 179 09:48:37 58.659466 6.379341 BFGS: 180 09:48:37 57.898166 6.293838 BFGS: 181 09:48:37 57.147881 6.209308 BFGS: 182 09:48:37 56.408472 6.125738 BFGS: 183 09:48:37 55.679804 6.043111 BFGS: 184 09:48:37 54.961742 5.961415 BFGS: 185 09:48:37 54.254159 5.880634 BFGS: 186 09:48:37 53.556926 5.800755 BFGS: 187 09:48:37 52.869919 5.721765 BFGS: 188 09:48:37 52.193017 5.643649 BFGS: 189 09:48:37 51.526100 5.566394 BFGS: 190 09:48:37 50.869051 5.489988 BFGS: 191 09:48:37 50.221755 5.414417 BFGS: 192 09:48:37 49.584101 5.339670 BFGS: 193 09:48:37 48.955977 5.265733 BFGS: 194 09:48:37 48.337275 5.192595 BFGS: 195 09:48:37 47.727889 5.120243 BFGS: 196 09:48:37 47.127715 5.048666 BFGS: 197 09:48:37 46.536649 4.977853 BFGS: 198 09:48:37 45.954591 4.907792 BFGS: 199 09:48:37 45.381443 4.838471 BFGS: 200 09:48:37 44.817106 4.769880 BFGS: 201 09:48:37 44.261462 4.702556 BFGS: 202 09:48:37 43.713745 4.638188 BFGS: 203 09:48:37 43.173885 4.574551 BFGS: 204 09:48:37 42.641778 4.511634 BFGS: 205 09:48:37 42.117221 4.449425 BFGS: 206 09:48:37 41.600152 4.387929 BFGS: 207 09:48:37 41.090406 4.332050 BFGS: 208 09:48:37 40.587485 4.278742 BFGS: 209 09:48:37 40.091222 4.226011 BFGS: 210 09:48:37 39.601531 4.173850 BFGS: 211 09:48:37 39.118324 4.122249 BFGS: 212 09:48:37 38.641519 4.071202 BFGS: 213 09:48:37 38.171032 4.020699 BFGS: 214 09:48:37 37.706784 3.970734 BFGS: 215 09:48:37 37.248694 3.921299 BFGS: 216 09:48:37 36.796686 3.872387 BFGS: 217 09:48:37 36.350684 3.823989 BFGS: 218 09:48:37 35.910612 3.776099 BFGS: 219 09:48:37 35.476399 3.728709 BFGS: 220 09:48:37 35.047972 3.681813 BFGS: 221 09:48:37 34.625262 3.635403 BFGS: 222 09:48:37 34.208199 3.589473 BFGS: 223 09:48:37 33.796715 3.544016 BFGS: 224 09:48:37 33.390744 3.499025 BFGS: 225 09:48:37 32.990220 3.454495 BFGS: 226 09:48:37 32.595080 3.410417 BFGS: 227 09:48:37 32.205260 3.366788 BFGS: 228 09:48:37 31.820698 3.323599 BFGS: 229 09:48:37 31.441333 3.280845 BFGS: 230 09:48:37 31.067105 3.238521 BFGS: 231 09:48:37 30.697956 3.196620 BFGS: 232 09:48:37 30.333727 3.157658 BFGS: 233 09:48:37 29.974046 3.119502 BFGS: 234 09:48:37 29.618842 3.081729 BFGS: 235 09:48:37 29.268072 3.044335 BFGS: 236 09:48:37 28.921694 3.007312 BFGS: 237 09:48:37 28.579667 2.970657 BFGS: 238 09:48:37 28.241950 2.934363 BFGS: 239 09:48:37 27.908503 2.898425 BFGS: 240 09:48:37 27.579285 2.862839 BFGS: 241 09:48:37 27.254257 2.827598 BFGS: 242 09:48:37 26.933380 2.792698 BFGS: 243 09:48:37 26.616615 2.758135 BFGS: 244 09:48:37 26.303925 2.723903 BFGS: 245 09:48:37 25.995271 2.689998 BFGS: 246 09:48:37 25.690617 2.656415 BFGS: 247 09:48:37 25.389925 2.623150 BFGS: 248 09:48:37 25.093159 2.590198 BFGS: 249 09:48:37 24.800284 2.557555 BFGS: 250 09:48:37 24.511264 2.525217 BFGS: 251 09:48:37 24.226063 2.493180 BFGS: 252 09:48:37 23.944647 2.461440 BFGS: 253 09:48:37 23.666982 2.429992 BFGS: 254 09:48:37 23.393034 2.398834 BFGS: 255 09:48:37 23.122769 2.367960 BFGS: 256 09:48:37 22.856122 2.337368 BFGS: 257 09:48:37 22.592986 2.307051 BFGS: 258 09:48:37 22.333368 2.277006 BFGS: 259 09:48:37 22.077231 2.247228 BFGS: 260 09:48:37 21.824536 2.217716 BFGS: 261 09:48:37 21.575248 2.188465 BFGS: 262 09:48:37 21.329329 2.159472 BFGS: 263 09:48:37 21.086744 2.130735 BFGS: 264 09:48:37 20.847456 2.102251 BFGS: 265 09:48:37 20.611432 2.074016 BFGS: 266 09:48:37 20.378637 2.046028 BFGS: 267 09:48:37 20.149036 2.018284 BFGS: 268 09:48:37 19.922597 1.990781 BFGS: 269 09:48:37 19.699286 1.963516 BFGS: 270 09:48:37 19.479072 1.936487 BFGS: 271 09:48:37 19.261921 1.909691 BFGS: 272 09:48:37 19.047803 1.883125 BFGS: 273 09:48:37 18.836686 1.856787 BFGS: 274 09:48:37 18.628540 1.830674 BFGS: 275 09:48:37 18.423334 1.804784 BFGS: 276 09:48:37 18.221039 1.779114 BFGS: 277 09:48:37 18.021625 1.753661 BFGS: 278 09:48:37 17.825063 1.728424 BFGS: 279 09:48:37 17.631325 1.703400 BFGS: 280 09:48:37 17.440382 1.678586 BFGS: 281 09:48:37 17.252206 1.653981 BFGS: 282 09:48:37 17.066771 1.629582 BFGS: 283 09:48:37 16.884048 1.605386 BFGS: 284 09:48:37 16.704012 1.581392 BFGS: 285 09:48:37 16.526636 1.557598 BFGS: 286 09:48:37 16.351894 1.534000 BFGS: 287 09:48:37 16.179761 1.510598 BFGS: 288 09:48:37 16.010210 1.487388 BFGS: 289 09:48:37 15.843218 1.464370 BFGS: 290 09:48:38 15.678759 1.441541 BFGS: 291 09:48:38 15.516809 1.418898 BFGS: 292 09:48:38 15.357345 1.396441 BFGS: 293 09:48:38 15.200343 1.374167 BFGS: 294 09:48:38 15.045615 1.357420 BFGS: 295 09:48:38 14.892868 1.340948 BFGS: 296 09:48:38 14.742084 1.324626 BFGS: 297 09:48:38 14.593247 1.308452 BFGS: 298 09:48:38 14.446344 1.292422 BFGS: 299 09:48:38 14.301359 1.276536 BFGS: 300 09:48:38 14.158277 1.260790 BFGS: 301 09:48:38 14.017084 1.245185 BFGS: 302 09:48:38 13.877766 1.229717 BFGS: 303 09:48:38 13.740309 1.214385 BFGS: 304 09:48:38 13.604699 1.199187 BFGS: 305 09:48:38 13.470922 1.184122 BFGS: 306 09:48:38 13.338964 1.169187 BFGS: 307 09:48:38 13.208812 1.154382 BFGS: 308 09:48:38 13.080453 1.139703 BFGS: 309 09:48:38 12.953556 1.127872 BFGS: 310 09:48:38 12.827797 1.116285 BFGS: 311 09:48:38 12.703168 1.104788 BFGS: 312 09:48:38 12.579660 1.093381 BFGS: 313 09:48:38 12.457261 1.082062 BFGS: 314 09:48:38 12.335964 1.070831 BFGS: 315 09:48:38 12.215756 1.059687 BFGS: 316 09:48:38 12.096630 1.048629 BFGS: 317 09:48:38 11.978575 1.037655 BFGS: 318 09:48:38 11.861582 1.026766 BFGS: 319 09:48:38 11.745642 1.015960 BFGS: 320 09:48:38 11.630745 1.005237 BFGS: 321 09:48:38 11.516882 0.994595 BFGS: 322 09:48:38 11.404044 0.984034 BFGS: 323 09:48:38 11.292223 0.973553 BFGS: 324 09:48:38 11.181410 0.963151 BFGS: 325 09:48:38 11.071595 0.952828 BFGS: 326 09:48:38 10.962771 0.942582 BFGS: 327 09:48:38 10.854928 0.932414 BFGS: 328 09:48:38 10.748059 0.922321 BFGS: 329 09:48:38 10.642155 0.912304 BFGS: 330 09:48:38 10.537209 0.902362 BFGS: 331 09:48:38 10.433211 0.892493 BFGS: 332 09:48:38 10.330154 0.882698 BFGS: 333 09:48:38 10.228030 0.872976 BFGS: 334 09:48:38 10.126831 0.863325 BFGS: 335 09:48:38 10.026550 0.853746 BFGS: 336 09:48:38 9.927179 0.844237 BFGS: 337 09:48:38 9.828710 0.834798 BFGS: 338 09:48:38 9.731136 0.825429 BFGS: 339 09:48:38 9.634449 0.816128 BFGS: 340 09:48:38 9.538643 0.806895 BFGS: 341 09:48:38 9.443710 0.797730 BFGS: 342 09:48:38 9.349642 0.788631 BFGS: 343 09:48:38 9.256434 0.779598 BFGS: 344 09:48:38 9.164078 0.770631 BFGS: 345 09:48:38 9.072566 0.761729 BFGS: 346 09:48:38 8.981893 0.752892 BFGS: 347 09:48:38 8.892051 0.744118 BFGS: 348 09:48:38 8.803035 0.735407 BFGS: 349 09:48:38 8.714836 0.726760 BFGS: 350 09:48:38 8.627450 0.718174 BFGS: 351 09:48:38 8.540868 0.709650 BFGS: 352 09:48:38 8.455086 0.701187 BFGS: 353 09:48:38 8.370097 0.692784 BFGS: 354 09:48:38 8.285894 0.684442 BFGS: 355 09:48:38 8.202471 0.676159 BFGS: 356 09:48:38 8.119823 0.667935 BFGS: 357 09:48:38 8.037943 0.659769 BFGS: 358 09:48:38 7.956826 0.651662 BFGS: 359 09:48:38 7.876465 0.643611 BFGS: 360 09:48:38 7.796854 0.635618 BFGS: 361 09:48:38 7.717989 0.627681 BFGS: 362 09:48:38 7.639862 0.619801 BFGS: 363 09:48:38 7.562470 0.611976 BFGS: 364 09:48:38 7.485805 0.604205 BFGS: 365 09:48:38 7.409863 0.596490 BFGS: 366 09:48:38 7.334637 0.588829 BFGS: 367 09:48:38 7.260124 0.581221 BFGS: 368 09:48:38 7.186316 0.573667 BFGS: 369 09:48:38 7.113210 0.566165 BFGS: 370 09:48:38 7.040800 0.558716 BFGS: 371 09:48:38 6.969080 0.551319 BFGS: 372 09:48:38 6.898045 0.543973 BFGS: 373 09:48:38 6.827691 0.536678 BFGS: 374 09:48:38 6.758013 0.529434 BFGS: 375 09:48:38 6.689005 0.522241 BFGS: 376 09:48:38 6.620663 0.515097 BFGS: 377 09:48:38 6.552981 0.508003 BFGS: 378 09:48:38 6.485955 0.500957 BFGS: 379 09:48:38 6.419580 0.493961 BFGS: 380 09:48:38 6.353852 0.487012 BFGS: 381 09:48:38 6.288765 0.480112 BFGS: 382 09:48:38 6.224316 0.473259 BFGS: 383 09:48:38 6.160499 0.466453 BFGS: 384 09:48:38 6.097311 0.459694 BFGS: 385 09:48:38 6.034745 0.452982 BFGS: 386 09:48:38 5.972799 0.446315 BFGS: 387 09:48:38 5.911468 0.439694 BFGS: 388 09:48:38 5.850747 0.433119 BFGS: 389 09:48:38 5.790633 0.426588 BFGS: 390 09:48:38 5.731120 0.420102 BFGS: 391 09:48:38 5.672204 0.413660 BFGS: 392 09:48:38 5.613883 0.409099 BFGS: 393 09:48:38 5.556150 0.405984 BFGS: 394 09:48:38 5.499003 0.402889 BFGS: 395 09:48:38 5.442436 0.399814 BFGS: 396 09:48:38 5.386447 0.396758 BFGS: 397 09:48:38 5.331031 0.393723 BFGS: 398 09:48:38 5.276185 0.390707 BFGS: 399 09:48:38 5.221903 0.387710 BFGS: 400 09:48:38 5.168170 0.385124 BFGS: 401 09:48:38 5.114959 0.382602 BFGS: 402 09:48:38 5.062267 0.380092 BFGS: 403 09:48:38 5.010061 0.377594 BFGS: 404 09:48:38 4.958258 0.375106 BFGS: 405 09:48:38 4.906846 0.372629 BFGS: 406 09:48:38 4.855825 0.370162 BFGS: 407 09:48:38 4.805190 0.367704 BFGS: 408 09:48:38 4.754939 0.365256 BFGS: 409 09:48:38 4.705070 0.362818 BFGS: 410 09:48:38 4.655580 0.360390 BFGS: 411 09:48:38 4.606466 0.357972 BFGS: 412 09:48:38 4.557726 0.355563 BFGS: 413 09:48:38 4.509358 0.353164 BFGS: 414 09:48:38 4.461359 0.350774 BFGS: 415 09:48:38 4.413726 0.348395 BFGS: 416 09:48:38 4.366457 0.346025 BFGS: 417 09:48:38 4.319549 0.343664 BFGS: 418 09:48:38 4.273001 0.341313 BFGS: 419 09:48:38 4.226809 0.338972 BFGS: 420 09:48:38 4.180972 0.336640 BFGS: 421 09:48:38 4.135487 0.334318 BFGS: 422 09:48:38 4.090352 0.332005 BFGS: 423 09:48:38 4.045564 0.329702 BFGS: 424 09:48:38 4.001122 0.327408 BFGS: 425 09:48:38 3.957022 0.325123 BFGS: 426 09:48:39 3.913264 0.322848 BFGS: 427 09:48:39 3.869844 0.320582 BFGS: 428 09:48:39 3.826761 0.318325 BFGS: 429 09:48:39 3.784012 0.316078 BFGS: 430 09:48:39 3.741596 0.313840 BFGS: 431 09:48:39 3.699509 0.311611 BFGS: 432 09:48:39 3.657751 0.309391 BFGS: 433 09:48:39 3.616319 0.307181 BFGS: 434 09:48:39 3.575211 0.304979 BFGS: 435 09:48:39 3.534425 0.302787 BFGS: 436 09:48:39 3.493959 0.300604 BFGS: 437 09:48:39 3.453811 0.298429 BFGS: 438 09:48:39 3.413979 0.296264 BFGS: 439 09:48:39 3.374461 0.294108 BFGS: 440 09:48:39 3.335255 0.291961 BFGS: 441 09:48:39 3.296360 0.289822 BFGS: 442 09:48:39 3.257773 0.287693 BFGS: 443 09:48:39 3.219492 0.285572 BFGS: 444 09:48:39 3.181517 0.283461 BFGS: 445 09:48:39 3.143844 0.281358 BFGS: 446 09:48:39 3.106472 0.279264 BFGS: 447 09:48:39 3.069400 0.277178 BFGS: 448 09:48:39 3.032625 0.275102 BFGS: 449 09:48:39 2.996146 0.273034 BFGS: 450 09:48:39 2.959961 0.270975 BFGS: 451 09:48:39 2.924068 0.268924 BFGS: 452 09:48:39 2.888466 0.266882 BFGS: 453 09:48:39 2.853153 0.264849 BFGS: 454 09:48:39 2.818127 0.262824 BFGS: 455 09:48:39 2.783386 0.260807 BFGS: 456 09:48:39 2.748930 0.258800 BFGS: 457 09:48:39 2.714755 0.256800 BFGS: 458 09:48:39 2.680861 0.254809 BFGS: 459 09:48:39 2.647247 0.252827 BFGS: 460 09:48:39 2.613909 0.250852 BFGS: 461 09:48:39 2.580848 0.248887 BFGS: 462 09:48:39 2.548061 0.246929 BFGS: 463 09:48:39 2.515546 0.244980 BFGS: 464 09:48:39 2.483303 0.243039 BFGS: 465 09:48:39 2.451329 0.241106 BFGS: 466 09:48:39 2.419624 0.239181 BFGS: 467 09:48:39 2.388185 0.237265 BFGS: 468 09:48:39 2.357011 0.235357 BFGS: 469 09:48:39 2.326102 0.233456 BFGS: 470 09:48:39 2.295454 0.231564 BFGS: 471 09:48:39 2.265067 0.229680 BFGS: 472 09:48:39 2.234940 0.227804 BFGS: 473 09:48:39 2.205071 0.225936 BFGS: 474 09:48:39 2.175458 0.224076 BFGS: 475 09:48:39 2.146100 0.222223 BFGS: 476 09:48:39 2.116997 0.220379 BFGS: 477 09:48:39 2.088145 0.218543 BFGS: 478 09:48:39 2.059545 0.216714 BFGS: 479 09:48:39 2.031194 0.214893 BFGS: 480 09:48:39 2.003092 0.213080 BFGS: 481 09:48:39 1.975237 0.211274 BFGS: 482 09:48:39 1.947627 0.209477 BFGS: 483 09:48:39 1.920262 0.207687 BFGS: 484 09:48:39 1.893140 0.205904 BFGS: 485 09:48:39 1.866260 0.204130 BFGS: 486 09:48:39 1.839621 0.202363 BFGS: 487 09:48:39 1.813220 0.200603 BFGS: 488 09:48:39 1.787058 0.198851 BFGS: 489 09:48:39 1.761133 0.197106 BFGS: 490 09:48:39 1.735443 0.195369 BFGS: 491 09:48:39 1.709987 0.193639 BFGS: 492 09:48:39 1.684765 0.191917 BFGS: 493 09:48:39 1.659774 0.190202 BFGS: 494 09:48:39 1.635015 0.188495 BFGS: 495 09:48:39 1.610485 0.186794 BFGS: 496 09:48:39 1.586183 0.185101 BFGS: 497 09:48:39 1.562108 0.183416 BFGS: 498 09:48:39 1.538259 0.181737 BFGS: 499 09:48:39 1.514636 0.180066 BFGS: 500 09:48:39 1.491236 0.178402 BFGS: 501 09:48:39 1.468058 0.176745 BFGS: 502 09:48:39 1.445103 0.175095 BFGS: 503 09:48:39 1.422367 0.173452 BFGS: 504 09:48:39 1.399851 0.171816 BFGS: 505 09:48:39 1.377553 0.170188 BFGS: 506 09:48:39 1.355472 0.168566 BFGS: 507 09:48:39 1.333607 0.166951 BFGS: 508 09:48:39 1.311957 0.165343 BFGS: 509 09:48:39 1.290520 0.163742 BFGS: 510 09:48:39 1.269297 0.162148 BFGS: 511 09:48:39 1.248285 0.160561 BFGS: 512 09:48:39 1.227484 0.158980 BFGS: 513 09:48:39 1.206893 0.157407 BFGS: 514 09:48:39 1.186510 0.155840 BFGS: 515 09:48:39 1.166335 0.154280 BFGS: 516 09:48:39 1.146367 0.152726 BFGS: 517 09:48:39 1.126604 0.151179 BFGS: 518 09:48:39 1.107045 0.149639 BFGS: 519 09:48:39 1.087691 0.148105 BFGS: 520 09:48:39 1.068539 0.146578 BFGS: 521 09:48:39 1.049588 0.145058 BFGS: 522 09:48:39 1.030838 0.143544 BFGS: 523 09:48:39 1.012288 0.142037 BFGS: 524 09:48:39 0.993937 0.140536 BFGS: 525 09:48:39 0.975783 0.139041 BFGS: 526 09:48:39 0.957826 0.137553 BFGS: 527 09:48:39 0.940065 0.136943 BFGS: 528 09:48:39 0.922499 0.137161 BFGS: 529 09:48:39 0.905128 0.137356 BFGS: 530 09:48:39 0.887949 0.137529 BFGS: 531 09:48:39 0.870962 0.137679 BFGS: 532 09:48:39 0.854167 0.137808 BFGS: 533 09:48:39 0.837562 0.137915 BFGS: 534 09:48:39 0.821147 0.138000 BFGS: 535 09:48:39 0.804920 0.138064 BFGS: 536 09:48:39 0.788881 0.138107 BFGS: 537 09:48:39 0.773029 0.138129 BFGS: 538 09:48:39 0.757363 0.138131 BFGS: 539 09:48:39 0.741882 0.138111 BFGS: 540 09:48:39 0.726585 0.138071 BFGS: 541 09:48:39 0.711472 0.138011 BFGS: 542 09:48:39 0.696541 0.137931 BFGS: 543 09:48:39 0.681792 0.137831 BFGS: 544 09:48:39 0.667224 0.137712 BFGS: 545 09:48:39 0.652836 0.137573 BFGS: 546 09:48:39 0.638627 0.137414 BFGS: 547 09:48:39 0.624597 0.137236 BFGS: 548 09:48:39 0.610744 0.137039 BFGS: 549 09:48:39 0.597068 0.136823 BFGS: 550 09:48:39 0.583567 0.136588 BFGS: 551 09:48:39 0.570242 0.136335 BFGS: 552 09:48:39 0.557092 0.136063 BFGS: 553 09:48:39 0.544115 0.135773 BFGS: 554 09:48:39 0.531310 0.135464 BFGS: 555 09:48:39 0.518678 0.135137 BFGS: 556 09:48:39 0.506217 0.134793 BFGS: 557 09:48:39 0.493927 0.134431 BFGS: 558 09:48:39 0.481806 0.134050 BFGS: 559 09:48:39 0.469854 0.133653 BFGS: 560 09:48:39 0.458070 0.133238 BFGS: 561 09:48:39 0.446454 0.132805 BFGS: 562 09:48:39 0.435005 0.132356 BFGS: 563 09:48:39 0.423721 0.131889 BFGS: 564 09:48:39 0.412603 0.131405 BFGS: 565 09:48:39 0.401649 0.130905 BFGS: 566 09:48:39 0.390859 0.130387 BFGS: 567 09:48:39 0.380232 0.129853 BFGS: 568 09:48:39 0.369767 0.129302 BFGS: 569 09:48:39 0.359464 0.128735 BFGS: 570 09:48:39 0.349321 0.128152 BFGS: 571 09:48:39 0.339339 0.127552 BFGS: 572 09:48:39 0.329517 0.126936 BFGS: 573 09:48:39 0.319853 0.126303 BFGS: 574 09:48:39 0.310347 0.125655 BFGS: 575 09:48:39 0.300999 0.124991 BFGS: 576 09:48:39 0.291807 0.124311 BFGS: 577 09:48:39 0.282771 0.123614 BFGS: 578 09:48:39 0.273891 0.122903 BFGS: 579 09:48:39 0.265165 0.122175 BFGS: 580 09:48:39 0.256594 0.121432 BFGS: 581 09:48:39 0.248175 0.120673 BFGS: 582 09:48:39 0.239910 0.119898 BFGS: 583 09:48:39 0.231796 0.119108 BFGS: 584 09:48:39 0.223834 0.118302 BFGS: 585 09:48:39 0.216023 0.117481 BFGS: 586 09:48:40 0.208362 0.116644 BFGS: 587 09:48:40 0.200850 0.115792 BFGS: 588 09:48:40 0.193487 0.114925 BFGS: 589 09:48:40 0.186272 0.114042 BFGS: 590 09:48:40 0.179205 0.113144 BFGS: 591 09:48:40 0.172284 0.112230 BFGS: 592 09:48:40 0.165510 0.111301 BFGS: 593 09:48:40 0.158882 0.110356 BFGS: 594 09:48:40 0.152399 0.109396 BFGS: 595 09:48:40 0.146060 0.108420 BFGS: 596 09:48:40 0.139865 0.107429 BFGS: 597 09:48:40 0.133813 0.106422 BFGS: 598 09:48:40 0.127904 0.105400 BFGS: 599 09:48:40 0.122137 0.104362 BFGS: 600 09:48:40 0.116512 0.103308 BFGS: 601 09:48:40 0.111027 0.102238 BFGS: 602 09:48:40 0.105683 0.101153 BFGS: 603 09:48:40 0.100479 0.100051 BFGS: 604 09:48:40 0.095413 0.098933 BFGS: 605 09:48:40 0.090487 0.097799 BFGS: 606 09:48:40 0.085698 0.096648 BFGS: 607 09:48:40 0.081046 0.095481 BFGS: 608 09:48:40 0.076532 0.094297 BFGS: 609 09:48:40 0.072154 0.093095 BFGS: 610 09:48:40 0.067912 0.091877 BFGS: 611 09:48:40 0.063805 0.090641 BFGS: 612 09:48:40 0.059832 0.089388 BFGS: 613 09:48:40 0.055994 0.088116 BFGS: 614 09:48:40 0.052289 0.086826 BFGS: 615 09:48:40 0.048718 0.085518 BFGS: 616 09:48:40 0.045279 0.084190 BFGS: 617 09:48:40 0.041972 0.082843 BFGS: 618 09:48:40 0.038796 0.081476 BFGS: 619 09:48:40 0.035752 0.080089 BFGS: 620 09:48:40 0.032837 0.078681 BFGS: 621 09:48:40 0.030053 0.077251 BFGS: 622 09:48:40 0.027398 0.075799 BFGS: 623 09:48:40 0.024873 0.074323 BFGS: 624 09:48:40 0.022475 0.072824 BFGS: 625 09:48:40 0.020205 0.071300 BFGS: 626 09:48:40 0.018063 0.069750 BFGS: 627 09:48:40 0.016048 0.068173 BFGS: 628 09:48:40 0.014159 0.066567 BFGS: 629 09:48:40 0.012397 0.064931 BFGS: 630 09:48:40 0.010759 0.063263 BFGS: 631 09:48:40 0.009247 0.061560 BFGS: 632 09:48:40 0.007859 0.059821 BFGS: 633 09:48:40 0.006595 0.058042 BFGS: 634 09:48:40 0.005455 0.056220 BFGS: 635 09:48:40 0.004437 0.054349 BFGS: 636 09:48:40 0.003543 0.052424 BFGS: 637 09:48:40 0.002770 0.050437 BFGS: 638 09:48:40 0.002119 0.048133 BFGS: 639 09:48:40 0.001566 0.041358 BFGS: 640 09:48:40 0.001097 0.034599 BFGS: 641 09:48:40 0.000712 0.027855 BFGS: 642 09:48:40 0.000410 0.021126 BFGS: 643 09:48:40 0.000191 0.014413 BFGS: 644 09:48:40 0.000055 0.007714 BFGS: 645 09:48:40 0.000001 0.001031 BFGS: 646 09:48:40 0.000000 0.000002 BFGS: 647 09:48:40 0.000000 0.000000 Minimization converged after 647 steps. Maximum force component: 1.0033881890221622e-10 eV/Angstrom Maximum stress component: 5.746452767883654e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[8.33204891e-01 8.33204891e-01 0.00000000e+00] [1.66795109e-01 1.66795109e-01 1.63184956e-32] [1.66795109e-01 8.33204891e-01 0.00000000e+00] [8.33204891e-01 1.66795109e-01 1.16560683e-32] [3.33204891e-01 3.33204891e-01 5.00000000e-01] [6.66795109e-01 6.66795109e-01 5.00000000e-01] [6.66795109e-01 3.33204891e-01 5.00000000e-01] [3.33204891e-01 6.66795109e-01 5.00000000e-01]] cellpar = Cell([[22.03302020339428, 3.508460764885109e-34, -6.951263142031221e-31], [-2.2847277042585974e-34, 22.033020203394287, 7.126788183222527e-16], [7.788262907198517e-33, 3.18522174319915e-16, 10.574707790209631]]) forces = [[-1.00338819e-10 -1.00338819e-10 -3.24555373e-27] [ 1.00338819e-10 1.00338819e-10 3.24555373e-27] [ 1.00338819e-10 -1.00338819e-10 -3.24555373e-27] [-1.00338819e-10 1.00338819e-10 3.24555373e-27] [-1.00338819e-10 -1.00338819e-10 -3.24555373e-27] [ 1.00338819e-10 1.00338819e-10 3.24555373e-27] [ 1.00338819e-10 -1.00338819e-10 -3.24555373e-27] [-1.00338819e-10 1.00338819e-10 3.24555373e-27]] stress = [-5.74645277e-13 -5.74645277e-13 -6.97314762e-44 1.96726215e-28 4.23225737e-46 2.01017306e-62] energy per atom = 1.1102230246251565e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0