element(s): ['C'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5727'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]] ========================================= Step Time Energy fmax BFGS: 0 17:27:11 1057.900644 208.1616 BFGS: 1 17:27:11 1027.285653 200.1071 BFGS: 2 17:27:11 997.847412 192.4608 BFGS: 3 17:27:11 969.530480 185.1531 BFGS: 4 17:27:11 942.285484 178.1653 BFGS: 5 17:27:11 916.065407 171.4913 BFGS: 6 17:27:11 890.823125 165.1187 BFGS: 7 17:27:11 866.516302 159.0160 BFGS: 8 17:27:11 843.105541 153.1689 BFGS: 9 17:27:11 820.553538 147.5637 BFGS: 10 17:27:11 798.824965 142.1878 BFGS: 11 17:27:11 777.886338 137.0291 BFGS: 12 17:27:11 757.702023 132.1649 BFGS: 13 17:27:11 738.225293 127.5560 BFGS: 14 17:27:11 719.426079 123.1298 BFGS: 15 17:27:11 701.277688 118.8769 BFGS: 16 17:27:11 683.754737 114.7992 BFGS: 17 17:27:11 666.817389 111.0569 BFGS: 18 17:27:11 650.430412 107.4596 BFGS: 19 17:27:11 634.572606 104.0001 BFGS: 20 17:27:11 619.223817 100.6716 BFGS: 21 17:27:11 604.364886 97.4677 BFGS: 22 17:27:11 589.977581 94.3823 BFGS: 23 17:27:11 576.044553 91.4097 BFGS: 24 17:27:11 562.549282 88.5447 BFGS: 25 17:27:11 549.473429 85.8368 BFGS: 26 17:27:11 536.792551 83.2572 BFGS: 27 17:27:11 524.491704 80.7690 BFGS: 28 17:27:11 512.557488 78.3681 BFGS: 29 17:27:11 500.977125 76.0503 BFGS: 30 17:27:11 489.738419 73.8120 BFGS: 31 17:27:11 478.827860 71.6755 BFGS: 32 17:27:11 468.232173 69.6120 BFGS: 33 17:27:11 457.940811 67.6173 BFGS: 34 17:27:11 447.943699 65.6882 BFGS: 35 17:27:11 438.231207 63.8219 BFGS: 36 17:27:11 428.794125 62.0156 BFGS: 37 17:27:11 419.623644 60.2668 BFGS: 38 17:27:11 410.711333 58.5730 BFGS: 39 17:27:11 402.049120 56.9318 BFGS: 40 17:27:11 393.629275 55.3410 BFGS: 41 17:27:11 385.444268 53.8064 BFGS: 42 17:27:11 377.483342 52.3467 BFGS: 43 17:27:11 369.738066 50.9308 BFGS: 44 17:27:11 362.202004 49.5569 BFGS: 45 17:27:11 354.868982 48.2233 BFGS: 46 17:27:12 347.733073 46.9284 BFGS: 47 17:27:12 340.788592 45.6707 BFGS: 48 17:27:12 334.030075 44.4487 BFGS: 49 17:27:12 327.448846 43.3166 BFGS: 50 17:27:12 321.033329 42.2288 BFGS: 51 17:27:12 314.778675 41.1716 BFGS: 52 17:27:12 308.680386 40.1437 BFGS: 53 17:27:12 302.734139 39.1442 BFGS: 54 17:27:12 296.935773 38.1718 BFGS: 55 17:27:12 291.281289 37.2256 BFGS: 56 17:27:12 285.766835 36.3046 BFGS: 57 17:27:12 280.388706 35.4078 BFGS: 58 17:27:12 275.143333 34.5343 BFGS: 59 17:27:12 270.027276 33.6834 BFGS: 60 17:27:12 265.037223 32.8542 BFGS: 61 17:27:12 260.169978 32.0458 BFGS: 62 17:27:12 255.422464 31.2577 BFGS: 63 17:27:12 250.790819 30.5155 BFGS: 64 17:27:12 246.265528 29.8246 BFGS: 65 17:27:12 241.842577 29.1509 BFGS: 66 17:27:12 237.519427 28.4938 BFGS: 67 17:27:12 233.293633 27.8527 BFGS: 68 17:27:12 229.162832 27.2271 BFGS: 69 17:27:12 225.124743 26.6165 BFGS: 70 17:27:12 221.177162 26.0203 BFGS: 71 17:27:12 217.317961 25.4380 BFGS: 72 17:27:12 213.545082 24.8692 BFGS: 73 17:27:12 209.856411 24.3202 BFGS: 74 17:27:12 206.247228 23.8042 BFGS: 75 17:27:12 202.714561 23.3000 BFGS: 76 17:27:12 199.256670 22.8071 BFGS: 77 17:27:12 195.871871 22.3253 BFGS: 78 17:27:12 192.558534 21.8542 BFGS: 79 17:27:12 189.315081 21.3935 BFGS: 80 17:27:12 186.139985 20.9428 BFGS: 81 17:27:12 183.031767 20.5017 BFGS: 82 17:27:12 179.988993 20.0701 BFGS: 83 17:27:12 177.010275 19.6476 BFGS: 84 17:27:12 174.094267 19.2339 BFGS: 85 17:27:12 171.239664 18.8288 BFGS: 86 17:27:12 168.445199 18.4321 BFGS: 87 17:27:12 165.709645 18.0433 BFGS: 88 17:27:12 163.031810 17.6624 BFGS: 89 17:27:12 160.410538 17.2891 BFGS: 90 17:27:12 157.844706 16.9232 BFGS: 91 17:27:12 155.333223 16.5644 BFGS: 92 17:27:13 152.875031 16.2126 BFGS: 93 17:27:13 150.469101 15.8676 BFGS: 94 17:27:13 148.113573 15.5478 BFGS: 95 17:27:13 145.804103 15.2461 BFGS: 96 17:27:13 143.539457 14.9502 BFGS: 97 17:27:13 141.318775 14.6599 BFGS: 98 17:27:13 139.141225 14.3750 BFGS: 99 17:27:13 137.005995 14.0956 BFGS: 100 17:27:13 134.912296 13.8213 BFGS: 101 17:27:13 132.859362 13.5520 BFGS: 102 17:27:13 130.846445 13.2877 BFGS: 103 17:27:13 128.872821 13.0281 BFGS: 104 17:27:13 126.937781 12.7732 BFGS: 105 17:27:13 125.040638 12.5228 BFGS: 106 17:27:13 123.180721 12.2768 BFGS: 107 17:27:13 121.357378 12.0351 BFGS: 108 17:27:13 119.569971 11.7976 BFGS: 109 17:27:13 117.817705 11.5741 BFGS: 110 17:27:13 116.095796 11.3853 BFGS: 111 17:27:13 114.401946 11.1999 BFGS: 112 17:27:13 112.735659 11.0178 BFGS: 113 17:27:13 111.096450 10.8388 BFGS: 114 17:27:13 109.483849 10.6630 BFGS: 115 17:27:13 107.897397 10.4902 BFGS: 116 17:27:13 106.336645 10.3203 BFGS: 117 17:27:13 104.801158 10.1533 BFGS: 118 17:27:13 103.290509 9.9891 BFGS: 119 17:27:13 101.804286 9.8276 BFGS: 120 17:27:13 100.342082 9.6688 BFGS: 121 17:27:13 98.903504 9.5126 BFGS: 122 17:27:13 97.488167 9.3590 BFGS: 123 17:27:13 96.095694 9.2078 BFGS: 124 17:27:13 94.725719 9.0590 BFGS: 125 17:27:13 93.377885 8.9125 BFGS: 126 17:27:13 92.051841 8.7684 BFGS: 127 17:27:13 90.747247 8.6265 BFGS: 128 17:27:13 89.463768 8.4869 BFGS: 129 17:27:13 88.201078 8.3493 BFGS: 130 17:27:13 86.958861 8.2139 BFGS: 131 17:27:13 85.736803 8.0805 BFGS: 132 17:27:13 84.534601 7.9492 BFGS: 133 17:27:13 83.351958 7.8197 BFGS: 134 17:27:13 82.188583 7.6922 BFGS: 135 17:27:13 81.044191 7.5666 BFGS: 136 17:27:13 79.918503 7.4428 BFGS: 137 17:27:13 78.811249 7.3209 BFGS: 138 17:27:13 77.722160 7.2006 BFGS: 139 17:27:13 76.650977 7.0821 BFGS: 140 17:27:13 75.597444 6.9653 BFGS: 141 17:27:13 74.561312 6.8501 BFGS: 142 17:27:13 73.542335 6.7365 BFGS: 143 17:27:13 72.539201 6.6397 BFGS: 144 17:27:13 71.550340 6.5453 BFGS: 145 17:27:13 70.575544 6.4522 BFGS: 146 17:27:13 69.614616 6.3604 BFGS: 147 17:27:14 68.667362 6.2699 BFGS: 148 17:27:14 67.733590 6.1806 BFGS: 149 17:27:14 66.813116 6.0926 BFGS: 150 17:27:14 65.905757 6.0057 BFGS: 151 17:27:14 65.011334 5.9201 BFGS: 152 17:27:14 64.129672 5.8356 BFGS: 153 17:27:14 63.260600 5.7522 BFGS: 154 17:27:14 62.403949 5.6700 BFGS: 155 17:27:14 61.559555 5.5888 BFGS: 156 17:27:14 60.727256 5.5087 BFGS: 157 17:27:14 59.906894 5.4296 BFGS: 158 17:27:14 59.098313 5.3516 BFGS: 159 17:27:14 58.301360 5.2746 BFGS: 160 17:27:14 57.515887 5.1986 BFGS: 161 17:27:14 56.741746 5.1235 BFGS: 162 17:27:14 55.978794 5.0494 BFGS: 163 17:27:14 55.226889 4.9762 BFGS: 164 17:27:14 54.485892 4.9039 BFGS: 165 17:27:14 53.755668 4.8325 BFGS: 166 17:27:14 53.036083 4.7621 BFGS: 167 17:27:14 52.327006 4.6924 BFGS: 168 17:27:14 51.628307 4.6237 BFGS: 169 17:27:14 50.939860 4.5557 BFGS: 170 17:27:14 50.261182 4.4943 BFGS: 171 17:27:14 49.591505 4.4348 BFGS: 172 17:27:14 48.930707 4.3760 BFGS: 173 17:27:14 48.278680 4.3178 BFGS: 174 17:27:14 47.635318 4.2604 BFGS: 175 17:27:14 47.000518 4.2037 BFGS: 176 17:27:14 46.374177 4.1476 BFGS: 177 17:27:14 45.756197 4.0922 BFGS: 178 17:27:14 45.146479 4.0375 BFGS: 179 17:27:14 44.544925 3.9834 BFGS: 180 17:27:14 43.951442 3.9299 BFGS: 181 17:27:14 43.365935 3.8770 BFGS: 182 17:27:14 42.788313 3.8247 BFGS: 183 17:27:14 42.218485 3.7731 BFGS: 184 17:27:14 41.656363 3.7220 BFGS: 185 17:27:14 41.101860 3.6715 BFGS: 186 17:27:14 40.554889 3.6216 BFGS: 187 17:27:14 40.015366 3.5722 BFGS: 188 17:27:14 39.483207 3.5234 BFGS: 189 17:27:14 38.958332 3.4751 BFGS: 190 17:27:14 38.440660 3.4273 BFGS: 191 17:27:14 37.930111 3.3801 BFGS: 192 17:27:14 37.426608 3.3334 BFGS: 193 17:27:14 36.930073 3.2872 BFGS: 194 17:27:14 36.440431 3.2415 BFGS: 195 17:27:14 35.957609 3.1963 BFGS: 196 17:27:14 35.481532 3.1515 BFGS: 197 17:27:14 35.012128 3.1073 BFGS: 198 17:27:14 34.549327 3.0635 BFGS: 199 17:27:14 34.093059 3.0202 BFGS: 200 17:27:14 33.643254 2.9773 BFGS: 201 17:27:14 33.199846 2.9349 BFGS: 202 17:27:14 32.762766 2.8929 BFGS: 203 17:27:15 32.331950 2.8514 BFGS: 204 17:27:15 31.907332 2.8103 BFGS: 205 17:27:15 31.488848 2.7696 BFGS: 206 17:27:15 31.076436 2.7293 BFGS: 207 17:27:15 30.670034 2.6895 BFGS: 208 17:27:15 30.269579 2.6500 BFGS: 209 17:27:15 29.875013 2.6109 BFGS: 210 17:27:15 29.486275 2.5723 BFGS: 211 17:27:15 29.103306 2.5340 BFGS: 212 17:27:15 28.726050 2.4961 BFGS: 213 17:27:15 28.354449 2.4586 BFGS: 214 17:27:15 27.988447 2.4215 BFGS: 215 17:27:15 27.627988 2.3847 BFGS: 216 17:27:15 27.273018 2.3483 BFGS: 217 17:27:15 26.923483 2.3122 BFGS: 218 17:27:15 26.579330 2.2765 BFGS: 219 17:27:15 26.240506 2.2412 BFGS: 220 17:27:15 25.906960 2.2062 BFGS: 221 17:27:15 25.578641 2.1715 BFGS: 222 17:27:15 25.255497 2.1371 BFGS: 223 17:27:15 24.937481 2.1031 BFGS: 224 17:27:15 24.624542 2.0694 BFGS: 225 17:27:15 24.316632 2.0361 BFGS: 226 17:27:15 24.013703 2.0030 BFGS: 227 17:27:15 23.715709 1.9703 BFGS: 228 17:27:15 23.422603 1.9379 BFGS: 229 17:27:15 23.134339 1.9057 BFGS: 230 17:27:15 22.850871 1.8739 BFGS: 231 17:27:15 22.572156 1.8424 BFGS: 232 17:27:15 22.298148 1.8111 BFGS: 233 17:27:15 22.028804 1.7802 BFGS: 234 17:27:15 21.764081 1.7495 BFGS: 235 17:27:15 21.503937 1.7191 BFGS: 236 17:27:15 21.248329 1.6890 BFGS: 237 17:27:15 20.997217 1.6593 BFGS: 238 17:27:15 20.749834 1.6391 BFGS: 239 17:27:15 20.505465 1.6191 BFGS: 240 17:27:15 20.264082 1.5993 BFGS: 241 17:27:15 20.025658 1.5797 BFGS: 242 17:27:15 19.790166 1.5602 BFGS: 243 17:27:15 19.557580 1.5410 BFGS: 244 17:27:15 19.327871 1.5219 BFGS: 245 17:27:15 19.101016 1.5029 BFGS: 246 17:27:15 18.876987 1.4842 BFGS: 247 17:27:15 18.655760 1.4656 BFGS: 248 17:27:15 18.437309 1.4471 BFGS: 249 17:27:15 18.221610 1.4289 BFGS: 250 17:27:15 18.008639 1.4108 BFGS: 251 17:27:15 17.798370 1.3928 BFGS: 252 17:27:15 17.590781 1.3751 BFGS: 253 17:27:15 17.385847 1.3574 BFGS: 254 17:27:15 17.183546 1.3400 BFGS: 255 17:27:15 16.983854 1.3226 BFGS: 256 17:27:15 16.786748 1.3055 BFGS: 257 17:27:15 16.592207 1.2884 BFGS: 258 17:27:15 16.400208 1.2716 BFGS: 259 17:27:15 16.210730 1.2548 BFGS: 260 17:27:16 16.023749 1.2383 BFGS: 261 17:27:16 15.839246 1.2218 BFGS: 262 17:27:16 15.657198 1.2055 BFGS: 263 17:27:16 15.477586 1.1893 BFGS: 264 17:27:16 15.300388 1.1733 BFGS: 265 17:27:16 15.125584 1.1574 BFGS: 266 17:27:16 14.953153 1.1417 BFGS: 267 17:27:16 14.783077 1.1260 BFGS: 268 17:27:16 14.615334 1.1105 BFGS: 269 17:27:16 14.449907 1.0952 BFGS: 270 17:27:16 14.286774 1.0799 BFGS: 271 17:27:16 14.125918 1.0648 BFGS: 272 17:27:16 13.967319 1.0498 BFGS: 273 17:27:16 13.810959 1.0350 BFGS: 274 17:27:16 13.656819 1.0202 BFGS: 275 17:27:16 13.504881 1.0056 BFGS: 276 17:27:16 13.355127 0.9911 BFGS: 277 17:27:16 13.207540 0.9767 BFGS: 278 17:27:16 13.062101 0.9625 BFGS: 279 17:27:16 12.918794 0.9483 BFGS: 280 17:27:16 12.777601 0.9343 BFGS: 281 17:27:16 12.638504 0.9204 BFGS: 282 17:27:16 12.501488 0.9065 BFGS: 283 17:27:16 12.366535 0.8928 BFGS: 284 17:27:16 12.233629 0.8793 BFGS: 285 17:27:16 12.102753 0.8658 BFGS: 286 17:27:16 11.973892 0.8524 BFGS: 287 17:27:16 11.847029 0.8391 BFGS: 288 17:27:16 11.722149 0.8260 BFGS: 289 17:27:16 11.599236 0.8129 BFGS: 290 17:27:16 11.478274 0.7999 BFGS: 291 17:27:16 11.359248 0.7871 BFGS: 292 17:27:16 11.242144 0.7743 BFGS: 293 17:27:16 11.126945 0.7617 BFGS: 294 17:27:16 11.013638 0.7491 BFGS: 295 17:27:16 10.902207 0.7367 BFGS: 296 17:27:16 10.792637 0.7243 BFGS: 297 17:27:16 10.684916 0.7120 BFGS: 298 17:27:16 10.579027 0.6998 BFGS: 299 17:27:16 10.474958 0.6878 BFGS: 300 17:27:16 10.372694 0.6758 BFGS: 301 17:27:16 10.272222 0.6639 BFGS: 302 17:27:16 10.173527 0.6521 BFGS: 303 17:27:16 10.076596 0.6404 BFGS: 304 17:27:16 9.981416 0.6287 BFGS: 305 17:27:16 9.887973 0.6172 BFGS: 306 17:27:16 9.796130 0.6091 BFGS: 307 17:27:16 9.705107 0.6045 BFGS: 308 17:27:16 9.614767 0.6000 BFGS: 309 17:27:16 9.525105 0.5955 BFGS: 310 17:27:16 9.436114 0.5910 BFGS: 311 17:27:16 9.347792 0.5866 BFGS: 312 17:27:16 9.260131 0.5822 BFGS: 313 17:27:16 9.173128 0.5778 BFGS: 314 17:27:16 9.086777 0.5735 BFGS: 315 17:27:16 9.001073 0.5692 BFGS: 316 17:27:17 8.916012 0.5649 BFGS: 317 17:27:17 8.831589 0.5607 BFGS: 318 17:27:17 8.747798 0.5565 BFGS: 319 17:27:17 8.664637 0.5523 BFGS: 320 17:27:17 8.582098 0.5482 BFGS: 321 17:27:17 8.500179 0.5441 BFGS: 322 17:27:17 8.418875 0.5400 BFGS: 323 17:27:17 8.338180 0.5359 BFGS: 324 17:27:17 8.258092 0.5319 BFGS: 325 17:27:17 8.178604 0.5279 BFGS: 326 17:27:17 8.099713 0.5240 BFGS: 327 17:27:17 8.021415 0.5200 BFGS: 328 17:27:17 7.943705 0.5161 BFGS: 329 17:27:17 7.866579 0.5122 BFGS: 330 17:27:17 7.790033 0.5084 BFGS: 331 17:27:17 7.714063 0.5046 BFGS: 332 17:27:17 7.638665 0.5008 BFGS: 333 17:27:17 7.563833 0.4970 BFGS: 334 17:27:17 7.489566 0.4932 BFGS: 335 17:27:17 7.415858 0.4895 BFGS: 336 17:27:17 7.342705 0.4858 BFGS: 337 17:27:17 7.270104 0.4822 BFGS: 338 17:27:17 7.198051 0.4785 BFGS: 339 17:27:17 7.126542 0.4749 BFGS: 340 17:27:17 7.055574 0.4713 BFGS: 341 17:27:17 6.985141 0.4678 BFGS: 342 17:27:17 6.915242 0.4642 BFGS: 343 17:27:17 6.845871 0.4607 BFGS: 344 17:27:17 6.777026 0.4572 BFGS: 345 17:27:17 6.708703 0.4538 BFGS: 346 17:27:17 6.640898 0.4503 BFGS: 347 17:27:17 6.573607 0.4469 BFGS: 348 17:27:17 6.506828 0.4435 BFGS: 349 17:27:17 6.440556 0.4401 BFGS: 350 17:27:17 6.374789 0.4368 BFGS: 351 17:27:17 6.309522 0.4334 BFGS: 352 17:27:17 6.244753 0.4301 BFGS: 353 17:27:17 6.180478 0.4269 BFGS: 354 17:27:17 6.116694 0.4236 BFGS: 355 17:27:17 6.053397 0.4204 BFGS: 356 17:27:17 5.990584 0.4171 BFGS: 357 17:27:17 5.928253 0.4139 BFGS: 358 17:27:17 5.866399 0.4108 BFGS: 359 17:27:17 5.805020 0.4076 BFGS: 360 17:27:17 5.744112 0.4045 BFGS: 361 17:27:17 5.683673 0.4014 BFGS: 362 17:27:17 5.623699 0.3983 BFGS: 363 17:27:17 5.564187 0.3952 BFGS: 364 17:27:17 5.505134 0.3922 BFGS: 365 17:27:17 5.446538 0.3891 BFGS: 366 17:27:17 5.388395 0.3861 BFGS: 367 17:27:17 5.330702 0.3831 BFGS: 368 17:27:17 5.273456 0.3802 BFGS: 369 17:27:17 5.216655 0.3772 BFGS: 370 17:27:17 5.160295 0.3743 BFGS: 371 17:27:17 5.104374 0.3713 BFGS: 372 17:27:17 5.048889 0.3685 BFGS: 373 17:27:18 4.993837 0.3656 BFGS: 374 17:27:18 4.939216 0.3627 BFGS: 375 17:27:18 4.885022 0.3599 BFGS: 376 17:27:18 4.831253 0.3571 BFGS: 377 17:27:18 4.777906 0.3542 BFGS: 378 17:27:18 4.724978 0.3515 BFGS: 379 17:27:18 4.672467 0.3487 BFGS: 380 17:27:18 4.620371 0.3459 BFGS: 381 17:27:18 4.568686 0.3432 BFGS: 382 17:27:18 4.517410 0.3405 BFGS: 383 17:27:18 4.466540 0.3378 BFGS: 384 17:27:18 4.416075 0.3351 BFGS: 385 17:27:18 4.366010 0.3324 BFGS: 386 17:27:18 4.316345 0.3298 BFGS: 387 17:27:18 4.267076 0.3271 BFGS: 388 17:27:18 4.218200 0.3245 BFGS: 389 17:27:18 4.169716 0.3219 BFGS: 390 17:27:18 4.121622 0.3193 BFGS: 391 17:27:18 4.073913 0.3168 BFGS: 392 17:27:18 4.026589 0.3142 BFGS: 393 17:27:18 3.979647 0.3117 BFGS: 394 17:27:18 3.933085 0.3092 BFGS: 395 17:27:18 3.886899 0.3067 BFGS: 396 17:27:18 3.841089 0.3042 BFGS: 397 17:27:18 3.795651 0.3017 BFGS: 398 17:27:18 3.750584 0.2992 BFGS: 399 17:27:18 3.705884 0.2968 BFGS: 400 17:27:18 3.661551 0.2943 BFGS: 401 17:27:18 3.617581 0.2919 BFGS: 402 17:27:18 3.573973 0.2895 BFGS: 403 17:27:18 3.530724 0.2871 BFGS: 404 17:27:18 3.487832 0.2848 BFGS: 405 17:27:18 3.445295 0.2824 BFGS: 406 17:27:18 3.403111 0.2801 BFGS: 407 17:27:18 3.361277 0.2777 BFGS: 408 17:27:18 3.319793 0.2754 BFGS: 409 17:27:18 3.278654 0.2731 BFGS: 410 17:27:18 3.237861 0.2708 BFGS: 411 17:27:18 3.197410 0.2685 BFGS: 412 17:27:18 3.157299 0.2663 BFGS: 413 17:27:18 3.117527 0.2640 BFGS: 414 17:27:18 3.078091 0.2618 BFGS: 415 17:27:18 3.038990 0.2596 BFGS: 416 17:27:18 3.000221 0.2574 BFGS: 417 17:27:18 2.961782 0.2552 BFGS: 418 17:27:18 2.923673 0.2530 BFGS: 419 17:27:18 2.885890 0.2508 BFGS: 420 17:27:18 2.848431 0.2486 BFGS: 421 17:27:18 2.811296 0.2465 BFGS: 422 17:27:18 2.774482 0.2444 BFGS: 423 17:27:18 2.737986 0.2422 BFGS: 424 17:27:18 2.701809 0.2401 BFGS: 425 17:27:18 2.665946 0.2380 BFGS: 426 17:27:18 2.630397 0.2360 BFGS: 427 17:27:18 2.595160 0.2339 BFGS: 428 17:27:18 2.560233 0.2318 BFGS: 429 17:27:18 2.525615 0.2298 BFGS: 430 17:27:19 2.491302 0.2277 BFGS: 431 17:27:19 2.457295 0.2257 BFGS: 432 17:27:19 2.423591 0.2237 BFGS: 433 17:27:19 2.390187 0.2217 BFGS: 434 17:27:19 2.357084 0.2197 BFGS: 435 17:27:19 2.324278 0.2177 BFGS: 436 17:27:19 2.291768 0.2157 BFGS: 437 17:27:19 2.259553 0.2138 BFGS: 438 17:27:19 2.227631 0.2118 BFGS: 439 17:27:19 2.196000 0.2099 BFGS: 440 17:27:19 2.164658 0.2080 BFGS: 441 17:27:19 2.133605 0.2061 BFGS: 442 17:27:19 2.102837 0.2042 BFGS: 443 17:27:19 2.072355 0.2023 BFGS: 444 17:27:19 2.042155 0.2004 BFGS: 445 17:27:19 2.012237 0.1985 BFGS: 446 17:27:19 1.982599 0.1967 BFGS: 447 17:27:19 1.953239 0.1948 BFGS: 448 17:27:19 1.924156 0.1930 BFGS: 449 17:27:19 1.895348 0.1911 BFGS: 450 17:27:19 1.866815 0.1893 BFGS: 451 17:27:19 1.838553 0.1875 BFGS: 452 17:27:19 1.810562 0.1857 BFGS: 453 17:27:19 1.782840 0.1839 BFGS: 454 17:27:19 1.755387 0.1821 BFGS: 455 17:27:19 1.728199 0.1804 BFGS: 456 17:27:19 1.701276 0.1786 BFGS: 457 17:27:19 1.674617 0.1769 BFGS: 458 17:27:19 1.648220 0.1751 BFGS: 459 17:27:19 1.622083 0.1734 BFGS: 460 17:27:19 1.596205 0.1717 BFGS: 461 17:27:19 1.570585 0.1699 BFGS: 462 17:27:19 1.545221 0.1682 BFGS: 463 17:27:19 1.520112 0.1665 BFGS: 464 17:27:19 1.495257 0.1649 BFGS: 465 17:27:19 1.470654 0.1632 BFGS: 466 17:27:19 1.446301 0.1615 BFGS: 467 17:27:19 1.422198 0.1599 BFGS: 468 17:27:19 1.398344 0.1582 BFGS: 469 17:27:19 1.374735 0.1566 BFGS: 470 17:27:19 1.351373 0.1549 BFGS: 471 17:27:19 1.328254 0.1533 BFGS: 472 17:27:19 1.305378 0.1517 BFGS: 473 17:27:19 1.282744 0.1501 BFGS: 474 17:27:19 1.260350 0.1485 BFGS: 475 17:27:19 1.238194 0.1469 BFGS: 476 17:27:19 1.216277 0.1453 BFGS: 477 17:27:19 1.194596 0.1438 BFGS: 478 17:27:19 1.173150 0.1422 BFGS: 479 17:27:19 1.151937 0.1406 BFGS: 480 17:27:19 1.130958 0.1391 BFGS: 481 17:27:19 1.110210 0.1376 BFGS: 482 17:27:19 1.089692 0.1360 BFGS: 483 17:27:19 1.069403 0.1345 BFGS: 484 17:27:19 1.049342 0.1330 BFGS: 485 17:27:19 1.029508 0.1315 BFGS: 486 17:27:20 1.009899 0.1300 BFGS: 487 17:27:20 0.990514 0.1285 BFGS: 488 17:27:20 0.971352 0.1270 BFGS: 489 17:27:20 0.952412 0.1255 BFGS: 490 17:27:20 0.933693 0.1241 BFGS: 491 17:27:20 0.915193 0.1226 BFGS: 492 17:27:20 0.896912 0.1211 BFGS: 493 17:27:20 0.878848 0.1197 BFGS: 494 17:27:20 0.861000 0.1183 BFGS: 495 17:27:20 0.843368 0.1168 BFGS: 496 17:27:20 0.825949 0.1154 BFGS: 497 17:27:20 0.808743 0.1140 BFGS: 498 17:27:20 0.791749 0.1126 BFGS: 499 17:27:20 0.774965 0.1112 BFGS: 500 17:27:20 0.758392 0.1098 BFGS: 501 17:27:20 0.742026 0.1084 BFGS: 502 17:27:20 0.725868 0.1070 BFGS: 503 17:27:20 0.709916 0.1057 BFGS: 504 17:27:20 0.694170 0.1043 BFGS: 505 17:27:20 0.678628 0.1029 BFGS: 506 17:27:20 0.663289 0.1016 BFGS: 507 17:27:20 0.648152 0.1002 BFGS: 508 17:27:20 0.633216 0.0989 BFGS: 509 17:27:20 0.618481 0.0976 BFGS: 510 17:27:20 0.603944 0.0962 BFGS: 511 17:27:20 0.589606 0.0949 BFGS: 512 17:27:20 0.575465 0.0936 BFGS: 513 17:27:20 0.561520 0.0923 BFGS: 514 17:27:20 0.547770 0.0910 BFGS: 515 17:27:20 0.534214 0.0897 BFGS: 516 17:27:20 0.520851 0.0884 BFGS: 517 17:27:20 0.507680 0.0872 BFGS: 518 17:27:20 0.494701 0.0859 BFGS: 519 17:27:20 0.481912 0.0846 BFGS: 520 17:27:20 0.469312 0.0834 BFGS: 521 17:27:20 0.456900 0.0821 BFGS: 522 17:27:20 0.444676 0.0809 BFGS: 523 17:27:20 0.432638 0.0796 BFGS: 524 17:27:20 0.420786 0.0784 BFGS: 525 17:27:20 0.409119 0.0772 BFGS: 526 17:27:20 0.397635 0.0759 BFGS: 527 17:27:20 0.386334 0.0747 BFGS: 528 17:27:20 0.375215 0.0735 BFGS: 529 17:27:20 0.364277 0.0723 BFGS: 530 17:27:20 0.353518 0.0711 BFGS: 531 17:27:20 0.342940 0.0699 BFGS: 532 17:27:20 0.332539 0.0687 BFGS: 533 17:27:20 0.322316 0.0676 BFGS: 534 17:27:20 0.312269 0.0664 BFGS: 535 17:27:20 0.302398 0.0652 BFGS: 536 17:27:20 0.292702 0.0641 BFGS: 537 17:27:20 0.283180 0.0629 BFGS: 538 17:27:20 0.273831 0.0618 BFGS: 539 17:27:20 0.264654 0.0606 BFGS: 540 17:27:20 0.255649 0.0595 BFGS: 541 17:27:20 0.246814 0.0583 BFGS: 542 17:27:20 0.238149 0.0572 BFGS: 543 17:27:21 0.229653 0.0561 BFGS: 544 17:27:21 0.221325 0.0550 BFGS: 545 17:27:21 0.213164 0.0538 BFGS: 546 17:27:21 0.205170 0.0527 BFGS: 547 17:27:21 0.197342 0.0516 BFGS: 548 17:27:21 0.189678 0.0505 BFGS: 549 17:27:21 0.182179 0.0495 BFGS: 550 17:27:21 0.174842 0.0484 BFGS: 551 17:27:21 0.167668 0.0473 BFGS: 552 17:27:21 0.160656 0.0462 BFGS: 553 17:27:21 0.153805 0.0451 BFGS: 554 17:27:21 0.147114 0.0441 BFGS: 555 17:27:21 0.140583 0.0430 BFGS: 556 17:27:21 0.134210 0.0420 BFGS: 557 17:27:21 0.127995 0.0409 BFGS: 558 17:27:21 0.121937 0.0399 BFGS: 559 17:27:21 0.116035 0.0388 BFGS: 560 17:27:21 0.110289 0.0378 BFGS: 561 17:27:21 0.104698 0.0368 BFGS: 562 17:27:21 0.099261 0.0357 BFGS: 563 17:27:21 0.093977 0.0347 BFGS: 564 17:27:21 0.088846 0.0337 BFGS: 565 17:27:21 0.083867 0.0327 BFGS: 566 17:27:21 0.079040 0.0317 BFGS: 567 17:27:21 0.074363 0.0307 BFGS: 568 17:27:21 0.069835 0.0297 BFGS: 569 17:27:21 0.065457 0.0287 BFGS: 570 17:27:21 0.061227 0.0277 BFGS: 571 17:27:21 0.057145 0.0267 BFGS: 572 17:27:21 0.053209 0.0257 BFGS: 573 17:27:21 0.049420 0.0248 BFGS: 574 17:27:21 0.045777 0.0238 BFGS: 575 17:27:21 0.042279 0.0228 BFGS: 576 17:27:21 0.038925 0.0219 BFGS: 577 17:27:21 0.035714 0.0209 BFGS: 578 17:27:21 0.032646 0.0200 BFGS: 579 17:27:21 0.029721 0.0190 BFGS: 580 17:27:21 0.026937 0.0181 BFGS: 581 17:27:21 0.024294 0.0172 BFGS: 582 17:27:21 0.021791 0.0162 BFGS: 583 17:27:21 0.019428 0.0153 BFGS: 584 17:27:21 0.017204 0.0144 BFGS: 585 17:27:21 0.015119 0.0134 BFGS: 586 17:27:21 0.013170 0.0125 BFGS: 587 17:27:21 0.011359 0.0116 BFGS: 588 17:27:21 0.009685 0.0107 BFGS: 589 17:27:21 0.008146 0.0098 BFGS: 590 17:27:21 0.006742 0.0089 BFGS: 591 17:27:21 0.005473 0.0080 BFGS: 592 17:27:21 0.004337 0.0071 BFGS: 593 17:27:21 0.003335 0.0062 BFGS: 594 17:27:21 0.002466 0.0054 BFGS: 595 17:27:21 0.001729 0.0045 BFGS: 596 17:27:21 0.001123 0.0036 BFGS: 597 17:27:21 0.000648 0.0027 BFGS: 598 17:27:21 0.000303 0.0019 BFGS: 599 17:27:21 0.000088 0.0010 BFGS: 600 17:27:22 0.000002 0.0001 BFGS: 601 17:27:22 0.000000 0.0000 BFGS: 602 17:27:22 0.000000 0.0000 Minimization converged after 602 steps. Maximum force component: 2.2883646411065114e-32 eV/Angstrom Maximum stress component: 1.1587506769622857e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.54301775e-33 0.00000000e+00 5.00327639e-33] [3.07802855e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.16185984e-32] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[16.974097910285025, 1.4286205495845791e-31, 4.835367217170442e-33], [-2.213990969667072e-32, 16.974097910285025, 1.2220013335345498e-16], [-6.75702689046175e-33, 1.2220013335345475e-16, 16.974097910285025]]) forces = [[ 5.44848724e-33 1.08969745e-33 3.26909234e-33] [-9.80727703e-33 -9.80727703e-33 -1.41660668e-32] [ 3.26909234e-33 -1.63454617e-32 -3.26909234e-33] [-7.62788214e-33 7.62788214e-33 -1.19866719e-32] [ 1.19866719e-32 1.08969745e-33 2.07042515e-32] [-5.31227506e-33 -9.80727703e-33 -7.62788214e-33] [ 1.41660668e-32 9.80727703e-33 2.28836464e-32] [-3.26909234e-33 1.63454617e-32 -5.44848724e-33]] stress = [-1.15875068e-12 -1.15875068e-12 -1.15875068e-12 -3.85696006e-30 1.61340036e-36 1.94367152e-53] energy per atom = 4.440892098500626e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0