element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 16:46:12 860.994569 273.2841 BFGS: 1 16:46:12 834.034526 261.5458 BFGS: 2 16:46:12 807.729060 250.3717 BFGS: 3 16:46:12 782.612868 241.7608 BFGS: 4 16:46:12 763.627709 248.9793 BFGS: 5 16:46:12 740.319114 237.9433 BFGS: 6 16:46:12 717.622255 228.1773 BFGS: 7 16:46:12 697.899402 219.8599 BFGS: 8 16:46:12 680.162284 212.4584 BFGS: 9 16:46:12 663.845434 205.7010 BFGS: 10 16:46:12 648.593490 199.4288 BFGS: 11 16:46:12 634.206195 193.5485 BFGS: 12 16:46:12 620.559929 187.9800 BFGS: 13 16:46:12 607.512324 182.6501 BFGS: 14 16:46:12 594.981276 177.5029 BFGS: 15 16:46:12 582.897815 172.4832 BFGS: 16 16:46:12 571.188555 167.5328 BFGS: 17 16:46:12 559.818685 162.6053 BFGS: 18 16:46:12 550.065313 158.2576 BFGS: 19 16:46:12 541.721468 154.3869 BFGS: 20 16:46:12 534.555279 150.9064 BFGS: 21 16:46:12 528.313815 147.7309 BFGS: 22 16:46:12 522.750938 144.7813 BFGS: 23 16:46:12 517.653166 141.9922 BFGS: 24 16:46:12 512.855317 139.3163 BFGS: 25 16:46:12 508.240863 136.7181 BFGS: 26 16:46:12 503.743558 134.1850 BFGS: 27 16:46:12 499.327618 132.1460 BFGS: 28 16:46:12 494.972633 131.3600 BFGS: 29 16:46:12 490.666263 130.5334 BFGS: 30 16:46:12 486.400693 129.6615 BFGS: 31 16:46:12 482.170901 128.7431 BFGS: 32 16:46:12 477.973681 127.7782 BFGS: 33 16:46:12 473.807052 126.7685 BFGS: 34 16:46:12 469.669875 125.7160 BFGS: 35 16:46:12 465.561601 124.6231 BFGS: 36 16:46:12 461.482101 123.4925 BFGS: 37 16:46:12 457.431546 122.3270 BFGS: 38 16:46:12 453.410323 121.1292 BFGS: 39 16:46:12 449.418974 119.9018 BFGS: 40 16:46:12 445.458090 118.6524 BFGS: 41 16:46:12 441.528548 117.3851 BFGS: 42 16:46:12 437.631045 116.1068 BFGS: 43 16:46:12 433.765777 114.8080 BFGS: 44 16:46:12 429.933699 113.4913 BFGS: 45 16:46:12 426.135390 112.1729 BFGS: 46 16:46:12 422.369801 110.8619 BFGS: 47 16:46:12 418.636754 109.5406 BFGS: 48 16:46:12 414.936845 108.2098 BFGS: 49 16:46:12 411.270940 106.8710 BFGS: 50 16:46:12 407.639902 105.5256 BFGS: 51 16:46:12 404.044660 104.1752 BFGS: 52 16:46:12 400.485433 102.8198 BFGS: 53 16:46:12 396.963298 101.4616 BFGS: 54 16:46:12 393.479075 100.1021 BFGS: 55 16:46:12 390.033385 98.7431 BFGS: 56 16:46:12 386.626546 97.3892 BFGS: 57 16:46:12 383.258543 96.0451 BFGS: 58 16:46:12 379.929440 94.7044 BFGS: 59 16:46:12 376.639767 93.3677 BFGS: 60 16:46:12 373.390006 92.0364 BFGS: 61 16:46:12 370.179999 90.7101 BFGS: 62 16:46:13 367.010343 89.3900 BFGS: 63 16:46:13 363.881423 88.0772 BFGS: 64 16:46:13 360.793424 86.7723 BFGS: 65 16:46:13 357.746465 85.4761 BFGS: 66 16:46:13 354.740469 84.1982 BFGS: 67 16:46:13 351.775905 82.9374 BFGS: 68 16:46:13 348.852634 81.6875 BFGS: 69 16:46:13 345.969925 80.4515 BFGS: 70 16:46:13 343.126765 79.2296 BFGS: 71 16:46:13 340.322624 78.0187 BFGS: 72 16:46:13 337.557636 76.8197 BFGS: 73 16:46:13 334.831662 75.6327 BFGS: 74 16:46:13 332.144493 74.4583 BFGS: 75 16:46:13 329.495879 73.2965 BFGS: 76 16:46:13 326.885531 72.1478 BFGS: 77 16:46:13 324.313126 71.5838 BFGS: 78 16:46:13 321.778305 71.2086 BFGS: 79 16:46:13 319.280678 70.8512 BFGS: 80 16:46:13 316.819825 70.5111 BFGS: 81 16:46:13 314.395296 70.1875 BFGS: 82 16:46:13 312.006618 69.8796 BFGS: 83 16:46:13 309.653288 69.5869 BFGS: 84 16:46:13 307.334783 69.3087 BFGS: 85 16:46:13 305.050559 69.0442 BFGS: 86 16:46:13 302.800050 68.7928 BFGS: 87 16:46:13 300.582562 68.5538 BFGS: 88 16:46:13 298.396984 68.3269 BFGS: 89 16:46:13 296.242821 68.1112 BFGS: 90 16:46:13 294.119538 67.9061 BFGS: 91 16:46:13 292.026547 67.7110 BFGS: 92 16:46:13 289.963160 67.5254 BFGS: 93 16:46:13 287.928538 67.3486 BFGS: 94 16:46:13 285.921976 67.1798 BFGS: 95 16:46:13 283.942552 67.0187 BFGS: 96 16:46:13 281.989592 66.8647 BFGS: 97 16:46:13 280.062487 66.7172 BFGS: 98 16:46:13 278.160638 66.5757 BFGS: 99 16:46:13 276.283450 66.4395 BFGS: 100 16:46:13 274.430324 66.3082 BFGS: 101 16:46:13 272.600661 66.1812 BFGS: 102 16:46:13 270.793864 66.0578 BFGS: 103 16:46:13 269.009337 65.9377 BFGS: 104 16:46:13 267.246488 65.8203 BFGS: 105 16:46:13 265.504730 65.7051 BFGS: 106 16:46:13 263.783386 65.5931 BFGS: 107 16:46:13 262.081622 65.4838 BFGS: 108 16:46:13 260.399056 65.3754 BFGS: 109 16:46:13 258.734986 65.2675 BFGS: 110 16:46:13 257.088815 65.1597 BFGS: 111 16:46:13 255.459995 65.0516 BFGS: 112 16:46:13 253.848002 64.9428 BFGS: 113 16:46:13 252.252332 64.8330 BFGS: 114 16:46:13 250.672495 64.7218 BFGS: 115 16:46:13 249.108015 64.6089 BFGS: 116 16:46:13 247.558433 64.4940 BFGS: 117 16:46:13 246.023303 64.3769 BFGS: 118 16:46:13 244.502152 64.2572 BFGS: 119 16:46:13 242.994427 64.1347 BFGS: 120 16:46:13 241.499905 64.0095 BFGS: 121 16:46:13 240.018108 63.8811 BFGS: 122 16:46:13 238.548631 63.7495 BFGS: 123 16:46:13 237.091107 63.6144 BFGS: 124 16:46:13 235.645196 63.4757 BFGS: 125 16:46:13 234.210577 63.3332 BFGS: 126 16:46:13 232.786948 63.1869 BFGS: 127 16:46:13 231.374023 63.0366 BFGS: 128 16:46:13 229.971529 62.8821 BFGS: 129 16:46:13 228.579209 62.7234 BFGS: 130 16:46:13 227.196819 62.5605 BFGS: 131 16:46:13 225.824131 62.3933 BFGS: 132 16:46:13 224.460926 62.2216 BFGS: 133 16:46:13 223.107003 62.0456 BFGS: 134 16:46:13 221.762168 61.8651 BFGS: 135 16:46:13 220.426243 61.6802 BFGS: 136 16:46:13 219.099059 61.4908 BFGS: 137 16:46:13 217.780459 61.2970 BFGS: 138 16:46:13 216.470297 61.0988 BFGS: 139 16:46:13 215.168431 60.8971 BFGS: 140 16:46:13 213.874698 60.6918 BFGS: 141 16:46:13 212.588946 60.4824 BFGS: 142 16:46:13 211.311067 60.2688 BFGS: 143 16:46:13 210.040962 60.0510 BFGS: 144 16:46:13 208.778545 59.8291 BFGS: 145 16:46:13 207.523672 59.6046 BFGS: 146 16:46:13 206.276080 59.3773 BFGS: 147 16:46:13 205.035676 59.1464 BFGS: 148 16:46:13 203.802402 58.9119 BFGS: 149 16:46:13 202.576206 58.6741 BFGS: 150 16:46:13 201.357043 58.4329 BFGS: 151 16:46:13 200.144870 58.1884 BFGS: 152 16:46:13 198.939651 57.9407 BFGS: 153 16:46:13 197.741350 57.6906 BFGS: 154 16:46:13 196.549877 57.4405 BFGS: 155 16:46:13 195.365375 57.1878 BFGS: 156 16:46:13 194.187748 56.9324 BFGS: 157 16:46:13 193.016931 56.6743 BFGS: 158 16:46:13 191.852876 56.4137 BFGS: 159 16:46:13 190.695550 56.1506 BFGS: 160 16:46:13 189.544925 55.8850 BFGS: 161 16:46:13 188.400981 55.6172 BFGS: 162 16:46:13 187.263702 55.3471 BFGS: 163 16:46:13 186.133074 55.0750 BFGS: 164 16:46:13 185.009044 54.8023 BFGS: 165 16:46:13 183.891354 54.5288 BFGS: 166 16:46:13 182.779988 54.2533 BFGS: 167 16:46:13 181.675012 53.9760 BFGS: 168 16:46:13 180.576469 53.6969 BFGS: 169 16:46:13 179.484388 53.4164 BFGS: 170 16:46:13 178.398786 53.1343 BFGS: 171 16:46:13 177.319673 52.8509 BFGS: 172 16:46:13 176.247056 52.5663 BFGS: 173 16:46:13 175.180939 52.2806 BFGS: 174 16:46:13 174.121320 51.9937 BFGS: 175 16:46:13 173.068139 51.7060 BFGS: 176 16:46:13 172.021388 51.4176 BFGS: 177 16:46:13 170.981062 51.1286 BFGS: 178 16:46:13 169.947150 50.8391 BFGS: 179 16:46:13 168.919644 50.5491 BFGS: 180 16:46:13 167.898535 50.2587 BFGS: 181 16:46:13 166.883817 49.9681 BFGS: 182 16:46:13 165.875481 49.6771 BFGS: 183 16:46:13 164.873521 49.3860 BFGS: 184 16:46:13 163.877930 49.0948 BFGS: 185 16:46:13 162.888699 48.8035 BFGS: 186 16:46:13 161.905822 48.5121 BFGS: 187 16:46:13 160.929288 48.2208 BFGS: 188 16:46:13 159.959090 47.9296 BFGS: 189 16:46:13 158.995218 47.6386 BFGS: 190 16:46:13 158.037662 47.3478 BFGS: 191 16:46:13 157.086410 47.0572 BFGS: 192 16:46:13 156.141452 46.7669 BFGS: 193 16:46:13 155.202677 46.4772 BFGS: 194 16:46:13 154.269897 46.1879 BFGS: 195 16:46:13 153.343153 45.8990 BFGS: 196 16:46:13 152.422476 45.6105 BFGS: 197 16:46:13 151.507888 45.3226 BFGS: 198 16:46:13 150.599400 45.0353 BFGS: 199 16:46:13 149.697015 44.7486 BFGS: 200 16:46:13 148.800732 44.4627 BFGS: 201 16:46:13 147.910543 44.1775 BFGS: 202 16:46:13 147.026439 43.8932 BFGS: 203 16:46:13 146.148408 43.6098 BFGS: 204 16:46:13 145.276433 43.3272 BFGS: 205 16:46:13 144.410499 43.0456 BFGS: 206 16:46:13 143.550587 42.7649 BFGS: 207 16:46:13 142.696679 42.4852 BFGS: 208 16:46:13 141.848736 42.2070 BFGS: 209 16:46:13 141.006763 41.9307 BFGS: 210 16:46:13 140.170947 41.6559 BFGS: 211 16:46:13 139.341194 41.3830 BFGS: 212 16:46:13 138.517275 41.1221 BFGS: 213 16:46:13 137.698821 40.8633 BFGS: 214 16:46:13 136.885803 40.6056 BFGS: 215 16:46:13 136.078211 40.3491 BFGS: 216 16:46:13 135.276031 40.0938 BFGS: 217 16:46:13 134.479245 39.8397 BFGS: 218 16:46:13 133.687836 39.5868 BFGS: 219 16:46:13 132.901781 39.3351 BFGS: 220 16:46:13 132.121059 39.0847 BFGS: 221 16:46:13 131.345647 38.8356 BFGS: 222 16:46:13 130.575521 38.5878 BFGS: 223 16:46:13 129.810656 38.3413 BFGS: 224 16:46:13 129.051027 38.0960 BFGS: 225 16:46:13 128.296607 37.8521 BFGS: 226 16:46:13 127.547369 37.6095 BFGS: 227 16:46:13 126.803250 37.3683 BFGS: 228 16:46:13 126.064384 37.1286 BFGS: 229 16:46:13 125.330714 36.8905 BFGS: 230 16:46:13 124.602187 36.6539 BFGS: 231 16:46:13 123.878755 36.4188 BFGS: 232 16:46:13 123.160373 36.1852 BFGS: 233 16:46:13 122.446999 35.9530 BFGS: 234 16:46:13 121.738594 35.7223 BFGS: 235 16:46:13 121.035121 35.4931 BFGS: 236 16:46:13 120.336542 35.2652 BFGS: 237 16:46:13 119.642824 35.0395 BFGS: 238 16:46:13 118.953872 34.8200 BFGS: 239 16:46:13 118.269507 34.6017 BFGS: 240 16:46:13 117.589718 34.3845 BFGS: 241 16:46:13 116.914490 34.1687 BFGS: 242 16:46:13 116.243807 33.9540 BFGS: 243 16:46:13 115.577650 33.7406 BFGS: 244 16:46:13 114.915999 33.5285 BFGS: 245 16:46:13 114.258831 33.3176 BFGS: 246 16:46:13 113.606124 33.1080 BFGS: 247 16:46:13 112.957855 32.8997 BFGS: 248 16:46:13 112.313999 32.6926 BFGS: 249 16:46:13 111.674531 32.4868 BFGS: 250 16:46:13 111.039425 32.2823 BFGS: 251 16:46:13 110.408655 32.0791 BFGS: 252 16:46:13 109.782197 31.8771 BFGS: 253 16:46:13 109.160022 31.6764 BFGS: 254 16:46:13 108.542104 31.4769 BFGS: 255 16:46:13 107.928417 31.2788 BFGS: 256 16:46:13 107.318935 31.0818 BFGS: 257 16:46:13 106.713629 30.8862 BFGS: 258 16:46:13 106.112474 30.6917 BFGS: 259 16:46:13 105.515443 30.4985 BFGS: 260 16:46:13 104.922508 30.3066 BFGS: 261 16:46:13 104.333643 30.1159 BFGS: 262 16:46:13 103.748822 29.9264 BFGS: 263 16:46:13 103.168017 29.7381 BFGS: 264 16:46:13 102.591203 29.5510 BFGS: 265 16:46:13 102.018352 29.3651 BFGS: 266 16:46:13 101.449438 29.1805 BFGS: 267 16:46:13 100.884436 28.9970 BFGS: 268 16:46:13 100.323318 28.8147 BFGS: 269 16:46:13 99.766059 28.6336 BFGS: 270 16:46:13 99.212633 28.4537 BFGS: 271 16:46:13 98.663015 28.2749 BFGS: 272 16:46:13 98.117178 28.0973 BFGS: 273 16:46:13 97.575097 27.9209 BFGS: 274 16:46:13 97.036748 27.7456 BFGS: 275 16:46:13 96.502103 27.5714 BFGS: 276 16:46:13 95.971139 27.3984 BFGS: 277 16:46:13 95.443831 27.2265 BFGS: 278 16:46:13 94.920154 27.0557 BFGS: 279 16:46:13 94.400083 26.8860 BFGS: 280 16:46:14 93.883593 26.7175 BFGS: 281 16:46:14 93.370661 26.5500 BFGS: 282 16:46:14 92.861263 26.3836 BFGS: 283 16:46:14 92.355374 26.2183 BFGS: 284 16:46:14 91.852970 26.0541 BFGS: 285 16:46:14 91.354028 25.8909 BFGS: 286 16:46:14 90.858524 25.7288 BFGS: 287 16:46:14 90.366436 25.5677 BFGS: 288 16:46:14 89.877739 25.4077 BFGS: 289 16:46:14 89.392411 25.2488 BFGS: 290 16:46:14 88.910429 25.0908 BFGS: 291 16:46:14 88.431770 24.9339 BFGS: 292 16:46:14 87.956412 24.7780 BFGS: 293 16:46:14 87.484332 24.6231 BFGS: 294 16:46:14 87.015508 24.4692 BFGS: 295 16:46:14 86.549918 24.3163 BFGS: 296 16:46:14 86.087540 24.1644 BFGS: 297 16:46:14 85.628353 24.0135 BFGS: 298 16:46:14 85.172334 23.8635 BFGS: 299 16:46:14 84.719463 23.7145 BFGS: 300 16:46:14 84.269718 23.5665 BFGS: 301 16:46:14 83.823079 23.4194 BFGS: 302 16:46:14 83.379523 23.2733 BFGS: 303 16:46:14 82.939032 23.1281 BFGS: 304 16:46:14 82.501583 22.9838 BFGS: 305 16:46:14 82.067156 22.8405 BFGS: 306 16:46:14 81.635732 22.6980 BFGS: 307 16:46:14 81.207290 22.5565 BFGS: 308 16:46:14 80.781810 22.4159 BFGS: 309 16:46:14 80.359272 22.2762 BFGS: 310 16:46:14 79.939657 22.1373 BFGS: 311 16:46:14 79.522946 21.9994 BFGS: 312 16:46:14 79.109118 21.8623 BFGS: 313 16:46:14 78.698156 21.7261 BFGS: 314 16:46:14 78.290039 21.5907 BFGS: 315 16:46:14 77.884749 21.4562 BFGS: 316 16:46:14 77.482267 21.3225 BFGS: 317 16:46:14 77.082576 21.1897 BFGS: 318 16:46:14 76.685655 21.0577 BFGS: 319 16:46:14 76.291488 20.9266 BFGS: 320 16:46:14 75.900034 20.7980 BFGS: 321 16:46:14 75.511130 20.6728 BFGS: 322 16:46:14 75.124774 20.5483 BFGS: 323 16:46:14 74.740948 20.4247 BFGS: 324 16:46:14 74.359616 20.3066 BFGS: 325 16:46:14 73.980683 20.1894 BFGS: 326 16:46:14 73.604132 20.0730 BFGS: 327 16:46:14 73.229942 19.9574 BFGS: 328 16:46:14 72.858069 19.8425 BFGS: 329 16:46:14 72.488489 19.7284 BFGS: 330 16:46:14 72.121191 19.6149 BFGS: 331 16:46:14 71.756165 19.5021 BFGS: 332 16:46:14 71.393399 19.3900 BFGS: 333 16:46:14 71.032882 19.2786 BFGS: 334 16:46:14 70.674603 19.1679 BFGS: 335 16:46:14 70.318550 19.0579 BFGS: 336 16:46:14 69.964709 18.9485 BFGS: 337 16:46:14 69.613071 18.8398 BFGS: 338 16:46:14 69.263621 18.7318 BFGS: 339 16:46:14 68.916348 18.6245 BFGS: 340 16:46:14 68.571239 18.5178 BFGS: 341 16:46:14 68.228282 18.4118 BFGS: 342 16:46:14 67.887464 18.3065 BFGS: 343 16:46:14 67.548772 18.2018 BFGS: 344 16:46:14 67.212194 18.0978 BFGS: 345 16:46:14 66.877717 17.9944 BFGS: 346 16:46:14 66.545328 17.8917 BFGS: 347 16:46:14 66.215016 17.7896 BFGS: 348 16:46:14 65.886766 17.6881 BFGS: 349 16:46:14 65.560568 17.5873 BFGS: 350 16:46:14 65.236408 17.4871 BFGS: 351 16:46:14 64.914269 17.3878 BFGS: 352 16:46:14 64.594135 17.2895 BFGS: 353 16:46:14 64.276000 17.1918 BFGS: 354 16:46:14 63.959850 17.0948 BFGS: 355 16:46:14 63.645671 16.9984 BFGS: 356 16:46:14 63.333448 16.9026 BFGS: 357 16:46:14 63.023170 16.8075 BFGS: 358 16:46:14 62.714821 16.7130 BFGS: 359 16:46:14 62.408391 16.6191 BFGS: 360 16:46:14 62.103864 16.5258 BFGS: 361 16:46:14 61.801230 16.4330 BFGS: 362 16:46:14 61.500475 16.3409 BFGS: 363 16:46:14 61.201586 16.2497 BFGS: 364 16:46:14 60.904542 16.1594 BFGS: 365 16:46:14 60.609323 16.0700 BFGS: 366 16:46:14 60.315914 15.9812 BFGS: 367 16:46:14 60.024301 15.8930 BFGS: 368 16:46:14 59.734474 15.8053 BFGS: 369 16:46:14 59.446422 15.7182 BFGS: 370 16:46:14 59.160133 15.6316 BFGS: 371 16:46:14 58.875596 15.5455 BFGS: 372 16:46:14 58.592800 15.4600 BFGS: 373 16:46:14 58.311734 15.3751 BFGS: 374 16:46:14 58.032387 15.2906 BFGS: 375 16:46:14 57.754749 15.2067 BFGS: 376 16:46:14 57.478809 15.1233 BFGS: 377 16:46:14 57.204556 15.0404 BFGS: 378 16:46:14 56.931980 14.9581 BFGS: 379 16:46:14 56.661071 14.8762 BFGS: 380 16:46:14 56.391819 14.7948 BFGS: 381 16:46:14 56.124213 14.7139 BFGS: 382 16:46:14 55.858244 14.6336 BFGS: 383 16:46:14 55.593901 14.5537 BFGS: 384 16:46:14 55.331176 14.4743 BFGS: 385 16:46:14 55.069930 14.3958 BFGS: 386 16:46:14 54.810159 14.3179 BFGS: 387 16:46:14 54.551852 14.2406 BFGS: 388 16:46:14 54.294998 14.1637 BFGS: 389 16:46:14 54.039588 14.0874 BFGS: 390 16:46:14 53.785609 14.0116 BFGS: 391 16:46:14 53.533053 13.9363 BFGS: 392 16:46:14 53.281910 13.8615 BFGS: 393 16:46:14 53.032168 13.7872 BFGS: 394 16:46:14 52.783820 13.7133 BFGS: 395 16:46:14 52.536855 13.6400 BFGS: 396 16:46:14 52.291263 13.5675 BFGS: 397 16:46:14 52.047003 13.4994 BFGS: 398 16:46:14 51.804039 13.4317 BFGS: 399 16:46:14 51.562360 13.3645 BFGS: 400 16:46:14 51.321959 13.2977 BFGS: 401 16:46:14 51.082827 13.2314 BFGS: 402 16:46:14 50.844955 13.1655 BFGS: 403 16:46:14 50.608335 13.1000 BFGS: 404 16:46:14 50.372958 13.0349 BFGS: 405 16:46:14 50.138817 12.9703 BFGS: 406 16:46:14 49.905904 12.9060 BFGS: 407 16:46:14 49.674210 12.8422 BFGS: 408 16:46:14 49.443728 12.7788 BFGS: 409 16:46:14 49.214450 12.7157 BFGS: 410 16:46:14 48.986368 12.6531 BFGS: 411 16:46:14 48.759475 12.5908 BFGS: 412 16:46:14 48.533763 12.5290 BFGS: 413 16:46:14 48.309226 12.4675 BFGS: 414 16:46:14 48.085855 12.4064 BFGS: 415 16:46:14 47.863644 12.3457 BFGS: 416 16:46:14 47.642586 12.2853 BFGS: 417 16:46:14 47.422673 12.2253 BFGS: 418 16:46:14 47.203898 12.1657 BFGS: 419 16:46:14 46.986255 12.1064 BFGS: 420 16:46:14 46.769737 12.0475 BFGS: 421 16:46:14 46.554337 11.9890 BFGS: 422 16:46:14 46.340048 11.9308 BFGS: 423 16:46:14 46.126865 11.8729 BFGS: 424 16:46:14 45.914780 11.8154 BFGS: 425 16:46:14 45.703787 11.7582 BFGS: 426 16:46:14 45.493879 11.7014 BFGS: 427 16:46:14 45.285050 11.6449 BFGS: 428 16:46:14 45.077295 11.5887 BFGS: 429 16:46:14 44.870607 11.5329 BFGS: 430 16:46:14 44.664979 11.4773 BFGS: 431 16:46:14 44.460406 11.4221 BFGS: 432 16:46:14 44.256881 11.3673 BFGS: 433 16:46:14 44.054399 11.3127 BFGS: 434 16:46:14 43.852954 11.2584 BFGS: 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16:46:19 0.361274 0.2585 BFGS: 1495 16:46:19 0.358255 0.2573 BFGS: 1496 16:46:19 0.355250 0.2561 BFGS: 1497 16:46:19 0.352260 0.2548 BFGS: 1498 16:46:19 0.349285 0.2536 BFGS: 1499 16:46:19 0.346325 0.2523 BFGS: 1500 16:46:19 0.343379 0.2511 BFGS: 1501 16:46:19 0.340449 0.2499 BFGS: 1502 16:46:19 0.337533 0.2486 BFGS: 1503 16:46:19 0.334632 0.2474 BFGS: 1504 16:46:19 0.331746 0.2462 BFGS: 1505 16:46:19 0.328875 0.2450 BFGS: 1506 16:46:19 0.326018 0.2437 BFGS: 1507 16:46:19 0.323176 0.2425 BFGS: 1508 16:46:19 0.320348 0.2413 BFGS: 1509 16:46:19 0.317535 0.2401 BFGS: 1510 16:46:19 0.314736 0.2389 BFGS: 1511 16:46:19 0.311952 0.2377 BFGS: 1512 16:46:19 0.309183 0.2365 BFGS: 1513 16:46:19 0.306428 0.2353 BFGS: 1514 16:46:19 0.303687 0.2341 BFGS: 1515 16:46:19 0.300960 0.2329 BFGS: 1516 16:46:19 0.298248 0.2317 BFGS: 1517 16:46:19 0.295551 0.2305 BFGS: 1518 16:46:19 0.292867 0.2293 BFGS: 1519 16:46:19 0.290198 0.2281 BFGS: 1520 16:46:19 0.287543 0.2269 BFGS: 1521 16:46:19 0.284902 0.2257 BFGS: 1522 16:46:19 0.282275 0.2245 BFGS: 1523 16:46:19 0.279663 0.2234 BFGS: 1524 16:46:19 0.277064 0.2222 BFGS: 1525 16:46:19 0.274480 0.2210 BFGS: 1526 16:46:19 0.271910 0.2198 BFGS: 1527 16:46:19 0.269353 0.2187 BFGS: 1528 16:46:19 0.266811 0.2175 BFGS: 1529 16:46:19 0.264282 0.2163 BFGS: 1530 16:46:19 0.261768 0.2152 BFGS: 1531 16:46:19 0.259267 0.2140 BFGS: 1532 16:46:19 0.256780 0.2128 BFGS: 1533 16:46:19 0.254307 0.2117 BFGS: 1534 16:46:19 0.251848 0.2105 BFGS: 1535 16:46:19 0.249402 0.2094 BFGS: 1536 16:46:19 0.246971 0.2082 BFGS: 1537 16:46:19 0.244552 0.2071 BFGS: 1538 16:46:19 0.242148 0.2059 BFGS: 1539 16:46:19 0.239757 0.2048 BFGS: 1540 16:46:19 0.237380 0.2037 BFGS: 1541 16:46:19 0.235016 0.2025 BFGS: 1542 16:46:19 0.232666 0.2014 BFGS: 1543 16:46:19 0.230330 0.2002 BFGS: 1544 16:46:19 0.228007 0.1991 BFGS: 1545 16:46:19 0.225697 0.1980 BFGS: 1546 16:46:19 0.223401 0.1968 BFGS: 1547 16:46:19 0.221118 0.1957 BFGS: 1548 16:46:19 0.218849 0.1946 BFGS: 1549 16:46:19 0.216593 0.1935 BFGS: 1550 16:46:19 0.214350 0.1923 BFGS: 1551 16:46:19 0.212121 0.1912 BFGS: 1552 16:46:19 0.209905 0.1901 BFGS: 1553 16:46:19 0.207702 0.1890 BFGS: 1554 16:46:19 0.205512 0.1879 BFGS: 1555 16:46:19 0.203336 0.1868 BFGS: 1556 16:46:19 0.201172 0.1857 BFGS: 1557 16:46:19 0.199022 0.1846 BFGS: 1558 16:46:19 0.196885 0.1835 BFGS: 1559 16:46:19 0.194761 0.1824 BFGS: 1560 16:46:19 0.192650 0.1813 BFGS: 1561 16:46:19 0.190552 0.1802 BFGS: 1562 16:46:19 0.188467 0.1791 BFGS: 1563 16:46:19 0.186395 0.1780 BFGS: 1564 16:46:19 0.184336 0.1769 BFGS: 1565 16:46:19 0.182289 0.1758 BFGS: 1566 16:46:19 0.180256 0.1747 BFGS: 1567 16:46:19 0.178235 0.1736 BFGS: 1568 16:46:19 0.176228 0.1725 BFGS: 1569 16:46:19 0.174233 0.1715 BFGS: 1570 16:46:19 0.172251 0.1704 BFGS: 1571 16:46:19 0.170281 0.1693 BFGS: 1572 16:46:19 0.168325 0.1682 BFGS: 1573 16:46:19 0.166381 0.1672 BFGS: 1574 16:46:19 0.164449 0.1661 BFGS: 1575 16:46:19 0.162531 0.1650 BFGS: 1576 16:46:19 0.160625 0.1640 BFGS: 1577 16:46:19 0.158731 0.1629 BFGS: 1578 16:46:19 0.156850 0.1618 BFGS: 1579 16:46:19 0.154982 0.1608 BFGS: 1580 16:46:19 0.153126 0.1597 BFGS: 1581 16:46:19 0.151283 0.1586 BFGS: 1582 16:46:19 0.149452 0.1576 BFGS: 1583 16:46:19 0.147633 0.1565 BFGS: 1584 16:46:19 0.145827 0.1555 BFGS: 1585 16:46:19 0.144033 0.1544 BFGS: 1586 16:46:19 0.142252 0.1534 BFGS: 1587 16:46:19 0.140483 0.1523 BFGS: 1588 16:46:19 0.138726 0.1513 BFGS: 1589 16:46:19 0.136981 0.1503 BFGS: 1590 16:46:19 0.135249 0.1492 BFGS: 1591 16:46:19 0.133529 0.1482 BFGS: 1592 16:46:19 0.131821 0.1471 BFGS: 1593 16:46:19 0.130126 0.1461 BFGS: 1594 16:46:19 0.128442 0.1451 BFGS: 1595 16:46:19 0.126771 0.1441 BFGS: 1596 16:46:19 0.125112 0.1430 BFGS: 1597 16:46:19 0.123464 0.1420 BFGS: 1598 16:46:20 0.121829 0.1410 BFGS: 1599 16:46:20 0.120206 0.1400 BFGS: 1600 16:46:20 0.118595 0.1389 BFGS: 1601 16:46:20 0.116996 0.1379 BFGS: 1602 16:46:20 0.115409 0.1369 BFGS: 1603 16:46:20 0.113833 0.1359 BFGS: 1604 16:46:20 0.112270 0.1349 BFGS: 1605 16:46:20 0.110719 0.1339 BFGS: 1606 16:46:20 0.109179 0.1328 BFGS: 1607 16:46:20 0.107651 0.1318 BFGS: 1608 16:46:20 0.106135 0.1308 BFGS: 1609 16:46:20 0.104631 0.1298 BFGS: 1610 16:46:20 0.103139 0.1288 BFGS: 1611 16:46:20 0.101658 0.1278 BFGS: 1612 16:46:20 0.100189 0.1268 BFGS: 1613 16:46:20 0.098732 0.1258 BFGS: 1614 16:46:20 0.097286 0.1248 BFGS: 1615 16:46:20 0.095852 0.1238 BFGS: 1616 16:46:20 0.094430 0.1229 BFGS: 1617 16:46:20 0.093019 0.1219 BFGS: 1618 16:46:20 0.091620 0.1209 BFGS: 1619 16:46:20 0.090232 0.1199 BFGS: 1620 16:46:20 0.088856 0.1189 BFGS: 1621 16:46:20 0.087491 0.1179 BFGS: 1622 16:46:20 0.086138 0.1169 BFGS: 1623 16:46:20 0.084796 0.1160 BFGS: 1624 16:46:20 0.083466 0.1150 BFGS: 1625 16:46:20 0.082147 0.1140 BFGS: 1626 16:46:20 0.080840 0.1130 BFGS: 1627 16:46:20 0.079544 0.1121 BFGS: 1628 16:46:20 0.078259 0.1111 BFGS: 1629 16:46:20 0.076985 0.1101 BFGS: 1630 16:46:20 0.075723 0.1092 BFGS: 1631 16:46:20 0.074472 0.1082 BFGS: 1632 16:46:20 0.073233 0.1072 BFGS: 1633 16:46:20 0.072004 0.1063 BFGS: 1634 16:46:20 0.070787 0.1053 BFGS: 1635 16:46:20 0.069581 0.1044 BFGS: 1636 16:46:20 0.068386 0.1034 BFGS: 1637 16:46:20 0.067203 0.1024 BFGS: 1638 16:46:20 0.066030 0.1015 BFGS: 1639 16:46:20 0.064869 0.1005 BFGS: 1640 16:46:20 0.063718 0.0996 BFGS: 1641 16:46:20 0.062579 0.0986 BFGS: 1642 16:46:20 0.061451 0.0977 BFGS: 1643 16:46:20 0.060333 0.0968 BFGS: 1644 16:46:20 0.059227 0.0958 BFGS: 1645 16:46:20 0.058132 0.0949 BFGS: 1646 16:46:20 0.057047 0.0939 BFGS: 1647 16:46:20 0.055974 0.0930 BFGS: 1648 16:46:20 0.054911 0.0921 BFGS: 1649 16:46:20 0.053859 0.0911 BFGS: 1650 16:46:20 0.052818 0.0902 BFGS: 1651 16:46:20 0.051788 0.0893 BFGS: 1652 16:46:20 0.050769 0.0883 BFGS: 1653 16:46:20 0.049761 0.0874 BFGS: 1654 16:46:20 0.048763 0.0865 BFGS: 1655 16:46:20 0.047776 0.0855 BFGS: 1656 16:46:20 0.046800 0.0846 BFGS: 1657 16:46:20 0.045835 0.0840 BFGS: 1658 16:46:20 0.044880 0.0835 BFGS: 1659 16:46:20 0.043936 0.0829 BFGS: 1660 16:46:20 0.043002 0.0824 BFGS: 1661 16:46:20 0.042079 0.0818 BFGS: 1662 16:46:20 0.041167 0.0813 BFGS: 1663 16:46:20 0.040266 0.0807 BFGS: 1664 16:46:20 0.039374 0.0801 BFGS: 1665 16:46:20 0.038494 0.0796 BFGS: 1666 16:46:20 0.037624 0.0790 BFGS: 1667 16:46:20 0.036764 0.0784 BFGS: 1668 16:46:20 0.035915 0.0778 BFGS: 1669 16:46:20 0.035077 0.0773 BFGS: 1670 16:46:20 0.034249 0.0767 BFGS: 1671 16:46:20 0.033431 0.0761 BFGS: 1672 16:46:20 0.032624 0.0755 BFGS: 1673 16:46:20 0.031827 0.0749 BFGS: 1674 16:46:20 0.031040 0.0743 BFGS: 1675 16:46:20 0.030264 0.0737 BFGS: 1676 16:46:20 0.029498 0.0731 BFGS: 1677 16:46:20 0.028743 0.0725 BFGS: 1678 16:46:20 0.027997 0.0719 BFGS: 1679 16:46:20 0.027262 0.0713 BFGS: 1680 16:46:20 0.026538 0.0707 BFGS: 1681 16:46:20 0.025823 0.0701 BFGS: 1682 16:46:20 0.025119 0.0695 BFGS: 1683 16:46:20 0.024424 0.0688 BFGS: 1684 16:46:20 0.023740 0.0682 BFGS: 1685 16:46:20 0.023067 0.0676 BFGS: 1686 16:46:20 0.022403 0.0670 BFGS: 1687 16:46:20 0.021749 0.0663 BFGS: 1688 16:46:20 0.021106 0.0657 BFGS: 1689 16:46:20 0.020472 0.0650 BFGS: 1690 16:46:20 0.019849 0.0644 BFGS: 1691 16:46:20 0.019235 0.0638 BFGS: 1692 16:46:20 0.018632 0.0631 BFGS: 1693 16:46:20 0.018039 0.0624 BFGS: 1694 16:46:20 0.017455 0.0618 BFGS: 1695 16:46:20 0.016882 0.0611 BFGS: 1696 16:46:20 0.016318 0.0605 BFGS: 1697 16:46:20 0.015765 0.0598 BFGS: 1698 16:46:20 0.015221 0.0591 BFGS: 1699 16:46:20 0.014687 0.0584 BFGS: 1700 16:46:20 0.014163 0.0578 BFGS: 1701 16:46:20 0.013649 0.0571 BFGS: 1702 16:46:20 0.013145 0.0564 BFGS: 1703 16:46:20 0.012650 0.0557 BFGS: 1704 16:46:20 0.012165 0.0550 BFGS: 1705 16:46:20 0.011690 0.0543 BFGS: 1706 16:46:20 0.011225 0.0536 BFGS: 1707 16:46:20 0.010770 0.0529 BFGS: 1708 16:46:20 0.010324 0.0522 BFGS: 1709 16:46:20 0.009888 0.0515 BFGS: 1710 16:46:20 0.009462 0.0507 BFGS: 1711 16:46:20 0.009045 0.0500 BFGS: 1712 16:46:20 0.008638 0.0493 BFGS: 1713 16:46:20 0.008240 0.0486 BFGS: 1714 16:46:20 0.007853 0.0478 BFGS: 1715 16:46:20 0.007474 0.0471 BFGS: 1716 16:46:20 0.007106 0.0463 BFGS: 1717 16:46:20 0.006746 0.0456 BFGS: 1718 16:46:20 0.006397 0.0448 BFGS: 1719 16:46:20 0.006057 0.0440 BFGS: 1720 16:46:20 0.005726 0.0433 BFGS: 1721 16:46:20 0.005405 0.0425 BFGS: 1722 16:46:20 0.005093 0.0417 BFGS: 1723 16:46:20 0.004791 0.0409 BFGS: 1724 16:46:20 0.004498 0.0401 BFGS: 1725 16:46:20 0.004215 0.0393 BFGS: 1726 16:46:20 0.003941 0.0385 BFGS: 1727 16:46:20 0.003677 0.0377 BFGS: 1728 16:46:20 0.003421 0.0368 BFGS: 1729 16:46:20 0.003176 0.0360 BFGS: 1730 16:46:20 0.002939 0.0352 BFGS: 1731 16:46:20 0.002712 0.0343 BFGS: 1732 16:46:20 0.002494 0.0335 BFGS: 1733 16:46:20 0.002285 0.0326 BFGS: 1734 16:46:20 0.002086 0.0317 BFGS: 1735 16:46:20 0.001896 0.0308 BFGS: 1736 16:46:20 0.001715 0.0299 BFGS: 1737 16:46:20 0.001543 0.0290 BFGS: 1738 16:46:20 0.001381 0.0281 BFGS: 1739 16:46:20 0.001227 0.0272 BFGS: 1740 16:46:20 0.001083 0.0262 BFGS: 1741 16:46:20 0.000948 0.0253 BFGS: 1742 16:46:20 0.000822 0.0243 BFGS: 1743 16:46:20 0.000706 0.0233 BFGS: 1744 16:46:20 0.000598 0.0223 BFGS: 1745 16:46:20 0.000499 0.0213 BFGS: 1746 16:46:20 0.000410 0.0203 BFGS: 1747 16:46:20 0.000329 0.0192 BFGS: 1748 16:46:20 0.000258 0.0181 BFGS: 1749 16:46:20 0.000196 0.0170 BFGS: 1750 16:46:20 0.000142 0.0159 BFGS: 1751 16:46:20 0.000098 0.0147 BFGS: 1752 16:46:20 0.000062 0.0135 BFGS: 1753 16:46:20 0.000036 0.0122 BFGS: 1754 16:46:20 0.000018 0.0108 BFGS: 1755 16:46:20 0.000009 0.0093 BFGS: 1756 16:46:20 0.000008 0.0084 BFGS: 1757 16:46:20 0.000004 0.0062 BFGS: 1758 16:46:20 0.000002 0.0041 BFGS: 1759 16:46:20 0.000000 0.0019 BFGS: 1760 16:46:20 0.000000 0.0000 BFGS: 1761 16:46:20 0.000000 0.0000 BFGS: 1762 16:46:20 0.000000 0.0000 Minimization converged after 1762 steps. Maximum force component: 4.659070787448711e-14 eV/Angstrom Maximum stress component: 2.1031994473199771e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0.4378882 0.24963182] [0. 0.0621118 0.24963182] [0. 0.9378882 0.75036818] [0. 0.5621118 0.75036818] [0.5 0.9378882 0.24963182] [0.5 0.5621118 0.24963182] [0.5 0.4378882 0.75036818] [0.5 0.0621118 0.75036818]] cellpar = Cell([[7.364795946594109, -9.973629676881898e-16, 0.0], [-6.6186555418416e-15, 51.20613266949569, 0.0], [0.0, 0.0, 14.945903534769572]]) forces = [[ 6.02492501e-30 -4.65907079e-14 0.00000000e+00] [-6.02208819e-30 4.65907079e-14 0.00000000e+00] [ 6.02492501e-30 -4.65907079e-14 0.00000000e+00] [-6.02492501e-30 4.65907079e-14 0.00000000e+00] [ 6.02208819e-30 -4.65907079e-14 0.00000000e+00] [-6.02492501e-30 4.65907079e-14 0.00000000e+00] [ 6.02492501e-30 -4.65907079e-14 0.00000000e+00] [-6.02492501e-30 4.65907079e-14 0.00000000e+00]] stress = [-7.04838764e-17 -2.10319945e-16 0.00000000e+00 0.00000000e+00 0.00000000e+00 -3.75843956e-32] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.