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 17:17:38 1014.444776 215.4623 BFGS: 1 17:17:38 986.846782 206.6944 BFGS: 2 17:17:38 962.307966 212.9824 BFGS: 3 17:17:38 936.513750 203.0238 BFGS: 4 17:17:38 910.440440 195.2938 BFGS: 5 17:17:38 885.072755 187.8517 BFGS: 6 17:17:38 861.057417 180.8366 BFGS: 7 17:17:38 838.394054 174.2354 BFGS: 8 17:17:38 817.019397 168.0388 BFGS: 9 17:17:38 797.005283 162.2813 BFGS: 10 17:17:38 778.295211 156.9494 BFGS: 11 17:17:38 760.749618 151.9585 BFGS: 12 17:17:38 744.285787 147.2831 BFGS: 13 17:17:38 728.818776 142.8985 BFGS: 14 17:17:38 714.262998 138.8008 BFGS: 15 17:17:38 700.518789 134.9557 BFGS: 16 17:17:38 687.498265 131.3281 BFGS: 17 17:17:38 675.150007 127.9039 BFGS: 18 17:17:38 663.425377 124.6788 BFGS: 19 17:17:38 652.279561 121.6343 BFGS: 20 17:17:38 641.649972 118.7528 BFGS: 21 17:17:38 631.483975 116.0381 BFGS: 22 17:17:38 621.734530 113.4588 BFGS: 23 17:17:38 612.352559 110.9997 BFGS: 24 17:17:38 603.292058 108.6570 BFGS: 25 17:17:38 594.508505 106.4255 BFGS: 26 17:17:38 585.959507 104.2880 BFGS: 27 17:17:38 577.628703 102.2347 BFGS: 28 17:17:38 569.486923 100.2592 BFGS: 29 17:17:38 561.506832 98.3534 BFGS: 30 17:17:38 553.664735 96.5087 BFGS: 31 17:17:38 545.939475 94.7186 BFGS: 32 17:17:38 538.324602 92.9788 BFGS: 33 17:17:38 530.805261 91.2846 BFGS: 34 17:17:38 523.367048 89.6326 BFGS: 35 17:17:38 515.998325 88.0259 BFGS: 36 17:17:38 508.694146 86.4518 BFGS: 37 17:17:38 501.445376 84.9070 BFGS: 38 17:17:38 494.244731 83.3881 BFGS: 39 17:17:38 487.086526 81.8921 BFGS: 40 17:17:38 479.966501 80.4162 BFGS: 41 17:17:38 472.881428 78.9644 BFGS: 42 17:17:38 465.829582 77.5285 BFGS: 43 17:17:38 458.811691 76.1073 BFGS: 44 17:17:38 451.827966 74.6991 BFGS: 45 17:17:38 444.879357 73.3028 BFGS: 46 17:17:38 437.967500 71.9174 BFGS: 47 17:17:38 431.094631 70.5422 BFGS: 48 17:17:38 424.263495 69.1766 BFGS: 49 17:17:38 417.477220 67.8220 BFGS: 50 17:17:38 410.738812 66.4883 BFGS: 51 17:17:38 404.091501 65.1762 BFGS: 52 17:17:38 397.525489 63.9058 BFGS: 53 17:17:38 391.025944 62.6504 BFGS: 54 17:17:38 384.594541 61.4099 BFGS: 55 17:17:38 378.233159 60.1841 BFGS: 56 17:17:38 371.943778 58.9730 BFGS: 57 17:17:38 365.728415 57.7767 BFGS: 58 17:17:38 359.589074 56.5952 BFGS: 59 17:17:38 353.527710 55.4284 BFGS: 60 17:17:38 347.546206 54.2765 BFGS: 61 17:17:38 341.646347 53.1395 BFGS: 62 17:17:38 335.829808 52.0175 BFGS: 63 17:17:38 330.098139 50.9107 BFGS: 64 17:17:38 324.452562 49.8196 BFGS: 65 17:17:38 318.894005 48.7450 BFGS: 66 17:17:38 313.437391 47.6889 BFGS: 67 17:17:38 308.086741 46.6658 BFGS: 68 17:17:38 302.834046 45.6692 BFGS: 69 17:17:38 297.676556 44.6910 BFGS: 70 17:17:38 292.614202 43.7384 BFGS: 71 17:17:38 287.643970 42.8154 BFGS: 72 17:17:38 282.762340 41.9089 BFGS: 73 17:17:38 277.969316 41.0187 BFGS: 74 17:17:38 273.264634 40.1517 BFGS: 75 17:17:38 268.644118 39.3155 BFGS: 76 17:17:38 264.105732 38.4976 BFGS: 77 17:17:38 259.650489 37.6950 BFGS: 78 17:17:38 255.278012 36.9074 BFGS: 79 17:17:38 250.987779 36.1345 BFGS: 80 17:17:38 246.779154 35.3759 BFGS: 81 17:17:38 242.651052 34.6477 BFGS: 82 17:17:38 238.598822 33.9372 BFGS: 83 17:17:38 234.620976 33.2395 BFGS: 84 17:17:38 230.716945 32.5541 BFGS: 85 17:17:38 226.886102 31.8809 BFGS: 86 17:17:38 223.126692 31.2296 BFGS: 87 17:17:38 219.440710 30.5914 BFGS: 88 17:17:38 215.826711 29.9771 BFGS: 89 17:17:38 212.280234 29.3749 BFGS: 90 17:17:38 208.800541 28.7842 BFGS: 91 17:17:38 205.386945 28.2046 BFGS: 92 17:17:38 202.038697 27.6359 BFGS: 93 17:17:38 198.755002 27.0778 BFGS: 94 17:17:38 195.535032 26.5301 BFGS: 95 17:17:38 192.377874 25.9926 BFGS: 96 17:17:38 189.282798 25.4652 BFGS: 97 17:17:38 186.250550 24.9481 BFGS: 98 17:17:38 183.280013 24.4411 BFGS: 99 17:17:38 180.369996 23.9455 BFGS: 100 17:17:38 177.520192 23.4606 BFGS: 101 17:17:38 174.730129 22.9852 BFGS: 102 17:17:38 171.998500 22.5190 BFGS: 103 17:17:38 169.323989 22.0673 BFGS: 104 17:17:38 166.703512 21.6301 BFGS: 105 17:17:38 164.134489 21.2010 BFGS: 106 17:17:38 161.616160 20.7797 BFGS: 107 17:17:38 159.147757 20.3661 BFGS: 108 17:17:38 156.728506 19.9601 BFGS: 109 17:17:38 154.356951 19.5635 BFGS: 110 17:17:38 152.031814 19.1752 BFGS: 111 17:17:38 149.754113 18.7949 BFGS: 112 17:17:38 147.522913 18.4223 BFGS: 113 17:17:38 145.337282 18.0573 BFGS: 114 17:17:38 143.196234 17.7058 BFGS: 115 17:17:38 141.096856 17.3796 BFGS: 116 17:17:38 139.036066 17.0596 BFGS: 117 17:17:38 137.013244 16.7457 BFGS: 118 17:17:38 135.027388 16.4566 BFGS: 119 17:17:38 133.073690 16.1760 BFGS: 120 17:17:38 131.151241 15.9002 BFGS: 121 17:17:38 129.259773 15.6291 BFGS: 122 17:17:38 127.398991 15.3626 BFGS: 123 17:17:38 125.568581 15.1006 BFGS: 124 17:17:38 123.768212 14.8429 BFGS: 125 17:17:38 121.997539 14.5894 BFGS: 126 17:17:38 120.256208 14.3401 BFGS: 127 17:17:38 118.543857 14.0948 BFGS: 128 17:17:38 116.860114 13.8535 BFGS: 129 17:17:38 115.204661 13.6160 BFGS: 130 17:17:38 113.577641 13.3823 BFGS: 131 17:17:38 111.978611 13.1523 BFGS: 132 17:17:38 110.407138 12.9259 BFGS: 133 17:17:38 108.862795 12.7031 BFGS: 134 17:17:38 107.345163 12.4838 BFGS: 135 17:17:38 105.853808 12.2715 BFGS: 136 17:17:38 104.387510 12.0702 BFGS: 137 17:17:38 102.944798 11.8718 BFGS: 138 17:17:38 101.525395 11.6763 BFGS: 139 17:17:38 100.129020 11.4837 BFGS: 140 17:17:38 98.755397 11.2938 BFGS: 141 17:17:38 97.404248 11.1066 BFGS: 142 17:17:38 96.075299 10.9221 BFGS: 143 17:17:38 94.768276 10.7401 BFGS: 144 17:17:38 93.482691 10.5617 BFGS: 145 17:17:38 92.217747 10.3863 BFGS: 146 17:17:38 90.973192 10.2134 BFGS: 147 17:17:38 89.748783 10.0430 BFGS: 148 17:17:38 88.544280 9.8750 BFGS: 149 17:17:38 87.359293 9.7128 BFGS: 150 17:17:38 86.193282 9.5549 BFGS: 151 17:17:38 85.046108 9.3993 BFGS: 152 17:17:38 83.916684 9.2709 BFGS: 153 17:17:38 82.802419 9.1445 BFGS: 154 17:17:38 81.703150 9.0197 BFGS: 155 17:17:38 80.618723 8.8966 BFGS: 156 17:17:38 79.548984 8.7751 BFGS: 157 17:17:38 78.493780 8.6551 BFGS: 158 17:17:38 77.452959 8.5368 BFGS: 159 17:17:38 76.426370 8.4199 BFGS: 160 17:17:39 75.413861 8.3045 BFGS: 161 17:17:39 74.415283 8.1906 BFGS: 162 17:17:39 73.430488 8.0781 BFGS: 163 17:17:39 72.459329 7.9671 BFGS: 164 17:17:39 71.501660 7.8574 BFGS: 165 17:17:39 70.557337 7.7490 BFGS: 166 17:17:39 69.626218 7.6420 BFGS: 167 17:17:39 68.708160 7.5363 BFGS: 168 17:17:39 67.803025 7.4319 BFGS: 169 17:17:39 66.910675 7.3287 BFGS: 170 17:17:39 66.030973 7.2268 BFGS: 171 17:17:39 65.163784 7.1261 BFGS: 172 17:17:39 64.308975 7.0266 BFGS: 173 17:17:39 63.466415 6.9282 BFGS: 174 17:17:39 62.635975 6.8310 BFGS: 175 17:17:39 61.817525 6.7350 BFGS: 176 17:17:39 61.010903 6.6418 BFGS: 177 17:17:39 60.215687 6.5533 BFGS: 178 17:17:39 59.431925 6.4658 BFGS: 179 17:17:39 58.659466 6.3793 BFGS: 180 17:17:39 57.898166 6.2938 BFGS: 181 17:17:39 57.147881 6.2093 BFGS: 182 17:17:39 56.408472 6.1257 BFGS: 183 17:17:39 55.679804 6.0431 BFGS: 184 17:17:39 54.961742 5.9614 BFGS: 185 17:17:39 54.254159 5.8806 BFGS: 186 17:17:39 53.556926 5.8008 BFGS: 187 17:17:39 52.869919 5.7218 BFGS: 188 17:17:39 52.193017 5.6436 BFGS: 189 17:17:39 51.526100 5.5664 BFGS: 190 17:17:39 50.869051 5.4900 BFGS: 191 17:17:39 50.221755 5.4144 BFGS: 192 17:17:39 49.584101 5.3397 BFGS: 193 17:17:39 48.955977 5.2657 BFGS: 194 17:17:39 48.337275 5.1926 BFGS: 195 17:17:39 47.727889 5.1202 BFGS: 196 17:17:39 47.127715 5.0487 BFGS: 197 17:17:39 46.536649 4.9779 BFGS: 198 17:17:39 45.954591 4.9078 BFGS: 199 17:17:39 45.381443 4.8385 BFGS: 200 17:17:39 44.817106 4.7699 BFGS: 201 17:17:39 44.261462 4.7026 BFGS: 202 17:17:39 43.713745 4.6382 BFGS: 203 17:17:39 43.173885 4.5746 BFGS: 204 17:17:39 42.641778 4.5116 BFGS: 205 17:17:39 42.117221 4.4494 BFGS: 206 17:17:39 41.600152 4.3879 BFGS: 207 17:17:39 41.090406 4.3321 BFGS: 208 17:17:39 40.587485 4.2787 BFGS: 209 17:17:39 40.091222 4.2260 BFGS: 210 17:17:39 39.601531 4.1738 BFGS: 211 17:17:39 39.118324 4.1222 BFGS: 212 17:17:39 38.641519 4.0712 BFGS: 213 17:17:39 38.171032 4.0207 BFGS: 214 17:17:39 37.706784 3.9707 BFGS: 215 17:17:39 37.248694 3.9213 BFGS: 216 17:17:39 36.796686 3.8724 BFGS: 217 17:17:39 36.350684 3.8240 BFGS: 218 17:17:39 35.910612 3.7761 BFGS: 219 17:17:39 35.476399 3.7287 BFGS: 220 17:17:39 35.047972 3.6818 BFGS: 221 17:17:39 34.625262 3.6354 BFGS: 222 17:17:39 34.208199 3.5895 BFGS: 223 17:17:39 33.796715 3.5440 BFGS: 224 17:17:39 33.390744 3.4990 BFGS: 225 17:17:39 32.990220 3.4545 BFGS: 226 17:17:39 32.595080 3.4104 BFGS: 227 17:17:39 32.205260 3.3668 BFGS: 228 17:17:39 31.820698 3.3236 BFGS: 229 17:17:39 31.441333 3.2808 BFGS: 230 17:17:39 31.067105 3.2385 BFGS: 231 17:17:39 30.697956 3.1966 BFGS: 232 17:17:39 30.333727 3.1577 BFGS: 233 17:17:39 29.974046 3.1195 BFGS: 234 17:17:39 29.618842 3.0817 BFGS: 235 17:17:39 29.268072 3.0443 BFGS: 236 17:17:39 28.921694 3.0073 BFGS: 237 17:17:39 28.579667 2.9707 BFGS: 238 17:17:39 28.241950 2.9344 BFGS: 239 17:17:39 27.908503 2.8984 BFGS: 240 17:17:39 27.579285 2.8628 BFGS: 241 17:17:39 27.254257 2.8276 BFGS: 242 17:17:39 26.933380 2.7927 BFGS: 243 17:17:39 26.616615 2.7581 BFGS: 244 17:17:39 26.303925 2.7239 BFGS: 245 17:17:39 25.995271 2.6900 BFGS: 246 17:17:39 25.690617 2.6564 BFGS: 247 17:17:39 25.389925 2.6231 BFGS: 248 17:17:39 25.093159 2.5902 BFGS: 249 17:17:39 24.800284 2.5576 BFGS: 250 17:17:39 24.511264 2.5252 BFGS: 251 17:17:39 24.226063 2.4932 BFGS: 252 17:17:39 23.944647 2.4614 BFGS: 253 17:17:39 23.666982 2.4300 BFGS: 254 17:17:39 23.393034 2.3988 BFGS: 255 17:17:39 23.122769 2.3680 BFGS: 256 17:17:39 22.856122 2.3374 BFGS: 257 17:17:39 22.592986 2.3071 BFGS: 258 17:17:39 22.333368 2.2770 BFGS: 259 17:17:39 22.077231 2.2472 BFGS: 260 17:17:39 21.824536 2.2177 BFGS: 261 17:17:39 21.575248 2.1885 BFGS: 262 17:17:39 21.329329 2.1595 BFGS: 263 17:17:39 21.086744 2.1307 BFGS: 264 17:17:39 20.847456 2.1023 BFGS: 265 17:17:39 20.611432 2.0740 BFGS: 266 17:17:39 20.378637 2.0460 BFGS: 267 17:17:39 20.149036 2.0183 BFGS: 268 17:17:39 19.922597 1.9908 BFGS: 269 17:17:39 19.699286 1.9635 BFGS: 270 17:17:39 19.479072 1.9365 BFGS: 271 17:17:39 19.261921 1.9097 BFGS: 272 17:17:39 19.047803 1.8831 BFGS: 273 17:17:39 18.836686 1.8568 BFGS: 274 17:17:39 18.628540 1.8307 BFGS: 275 17:17:39 18.423334 1.8048 BFGS: 276 17:17:39 18.221039 1.7791 BFGS: 277 17:17:39 18.021625 1.7537 BFGS: 278 17:17:39 17.825063 1.7284 BFGS: 279 17:17:39 17.631325 1.7034 BFGS: 280 17:17:39 17.440382 1.6786 BFGS: 281 17:17:39 17.252206 1.6540 BFGS: 282 17:17:39 17.066771 1.6296 BFGS: 283 17:17:39 16.884048 1.6054 BFGS: 284 17:17:39 16.704012 1.5814 BFGS: 285 17:17:39 16.526636 1.5576 BFGS: 286 17:17:39 16.351894 1.5340 BFGS: 287 17:17:39 16.179761 1.5106 BFGS: 288 17:17:39 16.010210 1.4874 BFGS: 289 17:17:39 15.843218 1.4644 BFGS: 290 17:17:39 15.678759 1.4415 BFGS: 291 17:17:39 15.516809 1.4189 BFGS: 292 17:17:39 15.357345 1.3964 BFGS: 293 17:17:39 15.200343 1.3742 BFGS: 294 17:17:39 15.045615 1.3574 BFGS: 295 17:17:39 14.892868 1.3409 BFGS: 296 17:17:39 14.742084 1.3246 BFGS: 297 17:17:39 14.593247 1.3085 BFGS: 298 17:17:39 14.446344 1.2924 BFGS: 299 17:17:39 14.301359 1.2765 BFGS: 300 17:17:39 14.158277 1.2608 BFGS: 301 17:17:39 14.017084 1.2452 BFGS: 302 17:17:39 13.877766 1.2297 BFGS: 303 17:17:39 13.740309 1.2144 BFGS: 304 17:17:39 13.604699 1.1992 BFGS: 305 17:17:39 13.470922 1.1841 BFGS: 306 17:17:39 13.338964 1.1692 BFGS: 307 17:17:39 13.208812 1.1544 BFGS: 308 17:17:39 13.080453 1.1397 BFGS: 309 17:17:39 12.953556 1.1279 BFGS: 310 17:17:39 12.827797 1.1163 BFGS: 311 17:17:39 12.703168 1.1048 BFGS: 312 17:17:39 12.579660 1.0934 BFGS: 313 17:17:39 12.457261 1.0821 BFGS: 314 17:17:39 12.335964 1.0708 BFGS: 315 17:17:39 12.215756 1.0597 BFGS: 316 17:17:39 12.096630 1.0486 BFGS: 317 17:17:39 11.978575 1.0377 BFGS: 318 17:17:39 11.861582 1.0268 BFGS: 319 17:17:39 11.745642 1.0160 BFGS: 320 17:17:39 11.630745 1.0052 BFGS: 321 17:17:39 11.516882 0.9946 BFGS: 322 17:17:39 11.404044 0.9840 BFGS: 323 17:17:39 11.292223 0.9736 BFGS: 324 17:17:39 11.181410 0.9632 BFGS: 325 17:17:39 11.071595 0.9528 BFGS: 326 17:17:40 10.962771 0.9426 BFGS: 327 17:17:40 10.854928 0.9324 BFGS: 328 17:17:40 10.748059 0.9223 BFGS: 329 17:17:40 10.642155 0.9123 BFGS: 330 17:17:40 10.537209 0.9024 BFGS: 331 17:17:40 10.433211 0.8925 BFGS: 332 17:17:40 10.330154 0.8827 BFGS: 333 17:17:40 10.228030 0.8730 BFGS: 334 17:17:40 10.126831 0.8633 BFGS: 335 17:17:40 10.026550 0.8537 BFGS: 336 17:17:40 9.927179 0.8442 BFGS: 337 17:17:40 9.828710 0.8348 BFGS: 338 17:17:40 9.731136 0.8254 BFGS: 339 17:17:40 9.634449 0.8161 BFGS: 340 17:17:40 9.538643 0.8069 BFGS: 341 17:17:40 9.443710 0.7977 BFGS: 342 17:17:40 9.349642 0.7886 BFGS: 343 17:17:40 9.256434 0.7796 BFGS: 344 17:17:40 9.164078 0.7706 BFGS: 345 17:17:40 9.072566 0.7617 BFGS: 346 17:17:40 8.981893 0.7529 BFGS: 347 17:17:40 8.892051 0.7441 BFGS: 348 17:17:40 8.803035 0.7354 BFGS: 349 17:17:40 8.714836 0.7268 BFGS: 350 17:17:40 8.627450 0.7182 BFGS: 351 17:17:40 8.540868 0.7096 BFGS: 352 17:17:40 8.455086 0.7012 BFGS: 353 17:17:40 8.370097 0.6928 BFGS: 354 17:17:40 8.285894 0.6844 BFGS: 355 17:17:40 8.202471 0.6762 BFGS: 356 17:17:40 8.119823 0.6679 BFGS: 357 17:17:40 8.037943 0.6598 BFGS: 358 17:17:40 7.956826 0.6517 BFGS: 359 17:17:40 7.876465 0.6436 BFGS: 360 17:17:40 7.796854 0.6356 BFGS: 361 17:17:40 7.717989 0.6277 BFGS: 362 17:17:40 7.639862 0.6198 BFGS: 363 17:17:40 7.562470 0.6120 BFGS: 364 17:17:40 7.485805 0.6042 BFGS: 365 17:17:40 7.409863 0.5965 BFGS: 366 17:17:40 7.334637 0.5888 BFGS: 367 17:17:40 7.260124 0.5812 BFGS: 368 17:17:40 7.186316 0.5737 BFGS: 369 17:17:40 7.113210 0.5662 BFGS: 370 17:17:40 7.040800 0.5587 BFGS: 371 17:17:40 6.969080 0.5513 BFGS: 372 17:17:40 6.898045 0.5440 BFGS: 373 17:17:40 6.827691 0.5367 BFGS: 374 17:17:40 6.758013 0.5294 BFGS: 375 17:17:40 6.689005 0.5222 BFGS: 376 17:17:40 6.620663 0.5151 BFGS: 377 17:17:40 6.552981 0.5080 BFGS: 378 17:17:40 6.485955 0.5010 BFGS: 379 17:17:40 6.419580 0.4940 BFGS: 380 17:17:40 6.353852 0.4870 BFGS: 381 17:17:40 6.288765 0.4801 BFGS: 382 17:17:40 6.224316 0.4733 BFGS: 383 17:17:40 6.160499 0.4665 BFGS: 384 17:17:40 6.097311 0.4597 BFGS: 385 17:17:40 6.034745 0.4530 BFGS: 386 17:17:40 5.972799 0.4463 BFGS: 387 17:17:40 5.911468 0.4397 BFGS: 388 17:17:40 5.850747 0.4331 BFGS: 389 17:17:40 5.790633 0.4266 BFGS: 390 17:17:40 5.731120 0.4201 BFGS: 391 17:17:40 5.672204 0.4137 BFGS: 392 17:17:40 5.613883 0.4091 BFGS: 393 17:17:40 5.556150 0.4060 BFGS: 394 17:17:40 5.499003 0.4029 BFGS: 395 17:17:40 5.442436 0.3998 BFGS: 396 17:17:40 5.386447 0.3968 BFGS: 397 17:17:40 5.331031 0.3937 BFGS: 398 17:17:40 5.276185 0.3907 BFGS: 399 17:17:40 5.221903 0.3877 BFGS: 400 17:17:40 5.168170 0.3851 BFGS: 401 17:17:40 5.114959 0.3826 BFGS: 402 17:17:40 5.062267 0.3801 BFGS: 403 17:17:40 5.010061 0.3776 BFGS: 404 17:17:40 4.958258 0.3751 BFGS: 405 17:17:40 4.906846 0.3726 BFGS: 406 17:17:40 4.855825 0.3702 BFGS: 407 17:17:40 4.805190 0.3677 BFGS: 408 17:17:40 4.754939 0.3653 BFGS: 409 17:17:40 4.705070 0.3628 BFGS: 410 17:17:40 4.655580 0.3604 BFGS: 411 17:17:40 4.606466 0.3580 BFGS: 412 17:17:40 4.557726 0.3556 BFGS: 413 17:17:40 4.509358 0.3532 BFGS: 414 17:17:40 4.461359 0.3508 BFGS: 415 17:17:40 4.413726 0.3484 BFGS: 416 17:17:40 4.366457 0.3460 BFGS: 417 17:17:40 4.319549 0.3437 BFGS: 418 17:17:40 4.273001 0.3413 BFGS: 419 17:17:40 4.226809 0.3390 BFGS: 420 17:17:40 4.180972 0.3366 BFGS: 421 17:17:40 4.135487 0.3343 BFGS: 422 17:17:40 4.090352 0.3320 BFGS: 423 17:17:40 4.045564 0.3297 BFGS: 424 17:17:40 4.001122 0.3274 BFGS: 425 17:17:40 3.957022 0.3251 BFGS: 426 17:17:40 3.913264 0.3228 BFGS: 427 17:17:40 3.869844 0.3206 BFGS: 428 17:17:40 3.826761 0.3183 BFGS: 429 17:17:40 3.784012 0.3161 BFGS: 430 17:17:40 3.741596 0.3138 BFGS: 431 17:17:40 3.699509 0.3116 BFGS: 432 17:17:40 3.657751 0.3094 BFGS: 433 17:17:40 3.616319 0.3072 BFGS: 434 17:17:40 3.575211 0.3050 BFGS: 435 17:17:40 3.534425 0.3028 BFGS: 436 17:17:40 3.493959 0.3006 BFGS: 437 17:17:40 3.453811 0.2984 BFGS: 438 17:17:40 3.413979 0.2963 BFGS: 439 17:17:40 3.374461 0.2941 BFGS: 440 17:17:40 3.335255 0.2920 BFGS: 441 17:17:40 3.296360 0.2898 BFGS: 442 17:17:40 3.257773 0.2877 BFGS: 443 17:17:40 3.219492 0.2856 BFGS: 444 17:17:40 3.181517 0.2835 BFGS: 445 17:17:40 3.143844 0.2814 BFGS: 446 17:17:40 3.106472 0.2793 BFGS: 447 17:17:40 3.069400 0.2772 BFGS: 448 17:17:40 3.032625 0.2751 BFGS: 449 17:17:40 2.996146 0.2730 BFGS: 450 17:17:40 2.959961 0.2710 BFGS: 451 17:17:40 2.924068 0.2689 BFGS: 452 17:17:40 2.888466 0.2669 BFGS: 453 17:17:40 2.853153 0.2648 BFGS: 454 17:17:40 2.818127 0.2628 BFGS: 455 17:17:40 2.783386 0.2608 BFGS: 456 17:17:40 2.748930 0.2588 BFGS: 457 17:17:40 2.714755 0.2568 BFGS: 458 17:17:40 2.680861 0.2548 BFGS: 459 17:17:40 2.647247 0.2528 BFGS: 460 17:17:40 2.613909 0.2509 BFGS: 461 17:17:40 2.580848 0.2489 BFGS: 462 17:17:40 2.548061 0.2469 BFGS: 463 17:17:40 2.515546 0.2450 BFGS: 464 17:17:40 2.483303 0.2430 BFGS: 465 17:17:40 2.451329 0.2411 BFGS: 466 17:17:40 2.419624 0.2392 BFGS: 467 17:17:40 2.388185 0.2373 BFGS: 468 17:17:40 2.357011 0.2354 BFGS: 469 17:17:40 2.326102 0.2335 BFGS: 470 17:17:40 2.295454 0.2316 BFGS: 471 17:17:40 2.265067 0.2297 BFGS: 472 17:17:40 2.234940 0.2278 BFGS: 473 17:17:40 2.205071 0.2259 BFGS: 474 17:17:40 2.175458 0.2241 BFGS: 475 17:17:40 2.146100 0.2222 BFGS: 476 17:17:40 2.116997 0.2204 BFGS: 477 17:17:40 2.088145 0.2185 BFGS: 478 17:17:40 2.059545 0.2167 BFGS: 479 17:17:40 2.031194 0.2149 BFGS: 480 17:17:40 2.003092 0.2131 BFGS: 481 17:17:40 1.975237 0.2113 BFGS: 482 17:17:40 1.947627 0.2095 BFGS: 483 17:17:40 1.920262 0.2077 BFGS: 484 17:17:40 1.893140 0.2059 BFGS: 485 17:17:40 1.866260 0.2041 BFGS: 486 17:17:40 1.839621 0.2024 BFGS: 487 17:17:40 1.813220 0.2006 BFGS: 488 17:17:40 1.787058 0.1989 BFGS: 489 17:17:40 1.761133 0.1971 BFGS: 490 17:17:40 1.735443 0.1954 BFGS: 491 17:17:40 1.709987 0.1936 BFGS: 492 17:17:40 1.684765 0.1919 BFGS: 493 17:17:40 1.659774 0.1902 BFGS: 494 17:17:40 1.635015 0.1885 BFGS: 495 17:17:40 1.610485 0.1868 BFGS: 496 17:17:40 1.586183 0.1851 BFGS: 497 17:17:40 1.562108 0.1834 BFGS: 498 17:17:40 1.538259 0.1817 BFGS: 499 17:17:40 1.514636 0.1801 BFGS: 500 17:17:41 1.491236 0.1784 BFGS: 501 17:17:41 1.468058 0.1767 BFGS: 502 17:17:41 1.445103 0.1751 BFGS: 503 17:17:41 1.422367 0.1735 BFGS: 504 17:17:41 1.399851 0.1718 BFGS: 505 17:17:41 1.377553 0.1702 BFGS: 506 17:17:41 1.355472 0.1686 BFGS: 507 17:17:41 1.333607 0.1670 BFGS: 508 17:17:41 1.311957 0.1653 BFGS: 509 17:17:41 1.290520 0.1637 BFGS: 510 17:17:41 1.269297 0.1621 BFGS: 511 17:17:41 1.248285 0.1606 BFGS: 512 17:17:41 1.227484 0.1590 BFGS: 513 17:17:41 1.206893 0.1574 BFGS: 514 17:17:41 1.186510 0.1558 BFGS: 515 17:17:41 1.166335 0.1543 BFGS: 516 17:17:41 1.146367 0.1527 BFGS: 517 17:17:41 1.126604 0.1512 BFGS: 518 17:17:41 1.107045 0.1496 BFGS: 519 17:17:41 1.087691 0.1481 BFGS: 520 17:17:41 1.068539 0.1466 BFGS: 521 17:17:41 1.049588 0.1451 BFGS: 522 17:17:41 1.030838 0.1435 BFGS: 523 17:17:41 1.012288 0.1420 BFGS: 524 17:17:41 0.993937 0.1405 BFGS: 525 17:17:41 0.975783 0.1390 BFGS: 526 17:17:41 0.957826 0.1376 BFGS: 527 17:17:41 0.940065 0.1369 BFGS: 528 17:17:41 0.922499 0.1372 BFGS: 529 17:17:41 0.905128 0.1374 BFGS: 530 17:17:41 0.887949 0.1375 BFGS: 531 17:17:41 0.870962 0.1377 BFGS: 532 17:17:41 0.854167 0.1378 BFGS: 533 17:17:41 0.837562 0.1379 BFGS: 534 17:17:41 0.821147 0.1380 BFGS: 535 17:17:41 0.804920 0.1381 BFGS: 536 17:17:41 0.788881 0.1381 BFGS: 537 17:17:41 0.773029 0.1381 BFGS: 538 17:17:41 0.757363 0.1381 BFGS: 539 17:17:41 0.741882 0.1381 BFGS: 540 17:17:41 0.726585 0.1381 BFGS: 541 17:17:41 0.711472 0.1380 BFGS: 542 17:17:41 0.696541 0.1379 BFGS: 543 17:17:41 0.681792 0.1378 BFGS: 544 17:17:41 0.667224 0.1377 BFGS: 545 17:17:41 0.652836 0.1376 BFGS: 546 17:17:41 0.638627 0.1374 BFGS: 547 17:17:41 0.624597 0.1372 BFGS: 548 17:17:41 0.610744 0.1370 BFGS: 549 17:17:41 0.597068 0.1368 BFGS: 550 17:17:41 0.583567 0.1366 BFGS: 551 17:17:41 0.570242 0.1363 BFGS: 552 17:17:41 0.557092 0.1361 BFGS: 553 17:17:41 0.544115 0.1358 BFGS: 554 17:17:41 0.531310 0.1355 BFGS: 555 17:17:41 0.518678 0.1351 BFGS: 556 17:17:41 0.506217 0.1348 BFGS: 557 17:17:41 0.493927 0.1344 BFGS: 558 17:17:41 0.481806 0.1341 BFGS: 559 17:17:41 0.469854 0.1337 BFGS: 560 17:17:41 0.458070 0.1332 BFGS: 561 17:17:41 0.446454 0.1328 BFGS: 562 17:17:41 0.435005 0.1324 BFGS: 563 17:17:41 0.423721 0.1319 BFGS: 564 17:17:41 0.412603 0.1314 BFGS: 565 17:17:41 0.401649 0.1309 BFGS: 566 17:17:41 0.390859 0.1304 BFGS: 567 17:17:41 0.380232 0.1299 BFGS: 568 17:17:41 0.369767 0.1293 BFGS: 569 17:17:41 0.359464 0.1287 BFGS: 570 17:17:41 0.349321 0.1282 BFGS: 571 17:17:41 0.339339 0.1276 BFGS: 572 17:17:41 0.329517 0.1269 BFGS: 573 17:17:41 0.319853 0.1263 BFGS: 574 17:17:41 0.310347 0.1257 BFGS: 575 17:17:41 0.300999 0.1250 BFGS: 576 17:17:41 0.291807 0.1243 BFGS: 577 17:17:41 0.282771 0.1236 BFGS: 578 17:17:41 0.273891 0.1229 BFGS: 579 17:17:41 0.265165 0.1222 BFGS: 580 17:17:41 0.256594 0.1214 BFGS: 581 17:17:41 0.248175 0.1207 BFGS: 582 17:17:41 0.239910 0.1199 BFGS: 583 17:17:41 0.231796 0.1191 BFGS: 584 17:17:41 0.223834 0.1183 BFGS: 585 17:17:41 0.216023 0.1175 BFGS: 586 17:17:41 0.208362 0.1166 BFGS: 587 17:17:41 0.200850 0.1158 BFGS: 588 17:17:41 0.193487 0.1149 BFGS: 589 17:17:41 0.186272 0.1140 BFGS: 590 17:17:41 0.179205 0.1131 BFGS: 591 17:17:41 0.172284 0.1122 BFGS: 592 17:17:41 0.165510 0.1113 BFGS: 593 17:17:41 0.158882 0.1104 BFGS: 594 17:17:41 0.152399 0.1094 BFGS: 595 17:17:41 0.146060 0.1084 BFGS: 596 17:17:41 0.139865 0.1074 BFGS: 597 17:17:41 0.133813 0.1064 BFGS: 598 17:17:41 0.127904 0.1054 BFGS: 599 17:17:41 0.122137 0.1044 BFGS: 600 17:17:41 0.116512 0.1033 BFGS: 601 17:17:41 0.111027 0.1022 BFGS: 602 17:17:41 0.105683 0.1012 BFGS: 603 17:17:41 0.100479 0.1001 BFGS: 604 17:17:41 0.095413 0.0989 BFGS: 605 17:17:41 0.090487 0.0978 BFGS: 606 17:17:41 0.085698 0.0966 BFGS: 607 17:17:41 0.081046 0.0955 BFGS: 608 17:17:41 0.076532 0.0943 BFGS: 609 17:17:41 0.072154 0.0931 BFGS: 610 17:17:41 0.067912 0.0919 BFGS: 611 17:17:41 0.063805 0.0906 BFGS: 612 17:17:41 0.059832 0.0894 BFGS: 613 17:17:41 0.055994 0.0881 BFGS: 614 17:17:41 0.052289 0.0868 BFGS: 615 17:17:41 0.048718 0.0855 BFGS: 616 17:17:41 0.045279 0.0842 BFGS: 617 17:17:41 0.041972 0.0828 BFGS: 618 17:17:41 0.038796 0.0815 BFGS: 619 17:17:41 0.035752 0.0801 BFGS: 620 17:17:41 0.032837 0.0787 BFGS: 621 17:17:41 0.030053 0.0773 BFGS: 622 17:17:41 0.027398 0.0758 BFGS: 623 17:17:41 0.024873 0.0743 BFGS: 624 17:17:41 0.022475 0.0728 BFGS: 625 17:17:41 0.020205 0.0713 BFGS: 626 17:17:41 0.018063 0.0697 BFGS: 627 17:17:41 0.016048 0.0682 BFGS: 628 17:17:41 0.014159 0.0666 BFGS: 629 17:17:41 0.012397 0.0649 BFGS: 630 17:17:41 0.010759 0.0633 BFGS: 631 17:17:41 0.009247 0.0616 BFGS: 632 17:17:41 0.007859 0.0598 BFGS: 633 17:17:41 0.006595 0.0580 BFGS: 634 17:17:41 0.005455 0.0562 BFGS: 635 17:17:41 0.004437 0.0543 BFGS: 636 17:17:41 0.003543 0.0524 BFGS: 637 17:17:41 0.002770 0.0504 BFGS: 638 17:17:41 0.002119 0.0481 BFGS: 639 17:17:41 0.001566 0.0414 BFGS: 640 17:17:41 0.001097 0.0346 BFGS: 641 17:17:41 0.000712 0.0279 BFGS: 642 17:17:41 0.000410 0.0211 BFGS: 643 17:17:41 0.000191 0.0144 BFGS: 644 17:17:41 0.000055 0.0077 BFGS: 645 17:17:41 0.000001 0.0010 BFGS: 646 17:17:41 0.000000 0.0000 BFGS: 647 17:17:41 0.000000 0.0000 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