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 09:42:22 860.994569 273.284065 BFGS: 1 09:42:22 834.034526 261.545810 BFGS: 2 09:42:22 807.729060 250.371745 BFGS: 3 09:42:22 782.612868 241.760815 BFGS: 4 09:42:22 763.627709 248.979266 BFGS: 5 09:42:22 740.319114 237.943258 BFGS: 6 09:42:22 717.622255 228.177325 BFGS: 7 09:42:22 697.899402 219.859930 BFGS: 8 09:42:22 680.162284 212.458369 BFGS: 9 09:42:22 663.845434 205.700987 BFGS: 10 09:42:22 648.593490 199.428825 BFGS: 11 09:42:22 634.206195 193.548530 BFGS: 12 09:42:22 620.559929 187.980048 BFGS: 13 09:42:22 607.512324 182.650125 BFGS: 14 09:42:22 594.981276 177.502919 BFGS: 15 09:42:22 582.897815 172.483202 BFGS: 16 09:42:22 571.188555 167.532832 BFGS: 17 09:42:22 559.818685 162.605332 BFGS: 18 09:42:22 550.065313 158.257601 BFGS: 19 09:42:22 541.721468 154.386884 BFGS: 20 09:42:22 534.555279 150.906446 BFGS: 21 09:42:22 528.313815 147.730873 BFGS: 22 09:42:22 522.750938 144.781266 BFGS: 23 09:42:22 517.653166 141.992224 BFGS: 24 09:42:22 512.855317 139.316324 BFGS: 25 09:42:22 508.240863 136.718116 BFGS: 26 09:42:22 503.743558 134.184958 BFGS: 27 09:42:22 499.327618 132.145976 BFGS: 28 09:42:22 494.972633 131.360009 BFGS: 29 09:42:22 490.666263 130.533352 BFGS: 30 09:42:22 486.400693 129.661545 BFGS: 31 09:42:22 482.170901 128.743066 BFGS: 32 09:42:22 477.973681 127.778235 BFGS: 33 09:42:22 473.807052 126.768496 BFGS: 34 09:42:22 469.669875 125.715955 BFGS: 35 09:42:22 465.561601 124.623082 BFGS: 36 09:42:22 461.482101 123.492527 BFGS: 37 09:42:22 457.431546 122.327004 BFGS: 38 09:42:22 453.410323 121.129217 BFGS: 39 09:42:22 449.418974 119.901821 BFGS: 40 09:42:22 445.458090 118.652409 BFGS: 41 09:42:22 441.528548 117.385090 BFGS: 42 09:42:22 437.631045 116.106776 BFGS: 43 09:42:22 433.765777 114.807992 BFGS: 44 09:42:22 429.933699 113.491320 BFGS: 45 09:42:22 426.135390 112.172872 BFGS: 46 09:42:22 422.369801 110.861910 BFGS: 47 09:42:22 418.636754 109.540607 BFGS: 48 09:42:22 414.936845 108.209815 BFGS: 49 09:42:22 411.270940 106.870998 BFGS: 50 09:42:22 407.639902 105.525641 BFGS: 51 09:42:23 404.044660 104.175174 BFGS: 52 09:42:23 400.485433 102.819792 BFGS: 53 09:42:23 396.963298 101.461571 BFGS: 54 09:42:23 393.479075 100.102059 BFGS: 55 09:42:23 390.033385 98.743088 BFGS: 56 09:42:23 386.626546 97.389188 BFGS: 57 09:42:23 383.258543 96.045142 BFGS: 58 09:42:23 379.929440 94.704400 BFGS: 59 09:42:23 376.639767 93.367748 BFGS: 60 09:42:23 373.390006 92.036435 BFGS: 61 09:42:23 370.179999 90.710102 BFGS: 62 09:42:23 367.010343 89.390021 BFGS: 63 09:42:23 363.881423 88.077197 BFGS: 64 09:42:23 360.793424 86.772342 BFGS: 65 09:42:23 357.746465 85.476102 BFGS: 66 09:42:23 354.740469 84.198169 BFGS: 67 09:42:23 351.775905 82.937359 BFGS: 68 09:42:23 348.852634 81.687531 BFGS: 69 09:42:23 345.969925 80.451455 BFGS: 70 09:42:23 343.126765 79.229578 BFGS: 71 09:42:23 340.322624 78.018732 BFGS: 72 09:42:23 337.557636 76.819656 BFGS: 73 09:42:23 334.831662 75.632727 BFGS: 74 09:42:23 332.144493 74.458258 BFGS: 75 09:42:23 329.495879 73.296528 BFGS: 76 09:42:23 326.885531 72.147788 BFGS: 77 09:42:23 324.313126 71.583847 BFGS: 78 09:42:23 321.778305 71.208591 BFGS: 79 09:42:23 319.280678 70.851240 BFGS: 80 09:42:23 316.819825 70.511095 BFGS: 81 09:42:23 314.395296 70.187458 BFGS: 82 09:42:23 312.006618 69.879638 BFGS: 83 09:42:23 309.653288 69.586946 BFGS: 84 09:42:23 307.334783 69.308697 BFGS: 85 09:42:23 305.050559 69.044212 BFGS: 86 09:42:23 302.800050 68.792816 BFGS: 87 09:42:23 300.582562 68.553838 BFGS: 88 09:42:23 298.396984 68.326894 BFGS: 89 09:42:23 296.242821 68.111228 BFGS: 90 09:42:23 294.119538 67.906134 BFGS: 91 09:42:23 292.026547 67.710954 BFGS: 92 09:42:23 289.963160 67.525374 BFGS: 93 09:42:23 287.928538 67.348623 BFGS: 94 09:42:23 285.921976 67.179834 BFGS: 95 09:42:23 283.942552 67.018690 BFGS: 96 09:42:23 281.989592 66.864663 BFGS: 97 09:42:23 280.062487 66.717176 BFGS: 98 09:42:23 278.160638 66.575650 BFGS: 99 09:42:23 276.283450 66.439512 BFGS: 100 09:42:23 274.430324 66.308198 BFGS: 101 09:42:23 272.600661 66.181157 BFGS: 102 09:42:23 270.793864 66.057849 BFGS: 103 09:42:23 269.009337 65.937748 BFGS: 104 09:42:23 267.246488 65.820340 BFGS: 105 09:42:23 265.504730 65.705128 BFGS: 106 09:42:23 263.783386 65.593062 BFGS: 107 09:42:23 262.081622 65.483826 BFGS: 108 09:42:23 260.399056 65.375434 BFGS: 109 09:42:23 258.734986 65.267519 BFGS: 110 09:42:23 257.088815 65.159694 BFGS: 111 09:42:23 255.459995 65.051572 BFGS: 112 09:42:23 253.848002 64.942781 BFGS: 113 09:42:23 252.252332 64.832964 BFGS: 114 09:42:23 250.672495 64.721779 BFGS: 115 09:42:23 249.108015 64.608905 BFGS: 116 09:42:23 247.558433 64.494036 BFGS: 117 09:42:23 246.023303 64.376885 BFGS: 118 09:42:23 244.502152 64.257181 BFGS: 119 09:42:23 242.994427 64.134746 BFGS: 120 09:42:23 241.499905 64.009455 BFGS: 121 09:42:23 240.018108 63.881092 BFGS: 122 09:42:23 238.548631 63.749463 BFGS: 123 09:42:23 237.091107 63.614385 BFGS: 124 09:42:23 235.645196 63.475695 BFGS: 125 09:42:23 234.210577 63.333245 BFGS: 126 09:42:23 232.786948 63.186903 BFGS: 127 09:42:23 231.374023 63.036554 BFGS: 128 09:42:23 229.971529 62.882095 BFGS: 129 09:42:23 228.579209 62.723441 BFGS: 130 09:42:23 227.196819 62.560517 BFGS: 131 09:42:23 225.824131 62.393264 BFGS: 132 09:42:23 224.460926 62.221635 BFGS: 133 09:42:23 223.107003 62.045596 BFGS: 134 09:42:23 221.762168 61.865125 BFGS: 135 09:42:23 220.426243 61.680209 BFGS: 136 09:42:23 219.099059 61.490847 BFGS: 137 09:42:23 217.780459 61.297050 BFGS: 138 09:42:24 216.470297 61.098835 BFGS: 139 09:42:24 215.168431 60.897061 BFGS: 140 09:42:24 213.874698 60.691762 BFGS: 141 09:42:24 212.588946 60.482395 BFGS: 142 09:42:24 211.311067 60.268787 BFGS: 143 09:42:24 210.040962 60.050996 BFGS: 144 09:42:24 208.778545 59.829086 BFGS: 145 09:42:24 207.523672 59.604616 BFGS: 146 09:42:24 206.276080 59.377271 BFGS: 147 09:42:24 205.035676 59.146358 BFGS: 148 09:42:24 203.802402 58.911942 BFGS: 149 09:42:24 202.576206 58.674095 BFGS: 150 09:42:24 201.357043 58.432894 BFGS: 151 09:42:24 200.144870 58.188418 BFGS: 152 09:42:24 198.939651 57.940749 BFGS: 153 09:42:24 197.741350 57.690564 BFGS: 154 09:42:24 196.549877 57.440549 BFGS: 155 09:42:24 195.365375 57.187810 BFGS: 156 09:42:24 194.187748 56.932380 BFGS: 157 09:42:24 193.016931 56.674312 BFGS: 158 09:42:24 191.852876 56.413678 BFGS: 159 09:42:24 190.695550 56.150556 BFGS: 160 09:42:24 189.544925 55.885034 BFGS: 161 09:42:24 188.400981 55.617200 BFGS: 162 09:42:24 187.263702 55.347148 BFGS: 163 09:42:24 186.133074 55.074971 BFGS: 164 09:42:24 185.009044 54.802282 BFGS: 165 09:42:24 183.891354 54.528793 BFGS: 166 09:42:24 182.779988 54.253298 BFGS: 167 09:42:24 181.675012 53.975965 BFGS: 168 09:42:24 180.576469 53.696940 BFGS: 169 09:42:24 179.484388 53.416351 BFGS: 170 09:42:24 178.398786 53.134313 BFGS: 171 09:42:24 177.319673 52.850935 BFGS: 172 09:42:24 176.247056 52.566317 BFGS: 173 09:42:24 175.180939 52.280556 BFGS: 174 09:42:24 174.121320 51.993743 BFGS: 175 09:42:24 173.068139 51.705994 BFGS: 176 09:42:24 172.021388 51.417570 BFGS: 177 09:42:24 170.981062 51.128567 BFGS: 178 09:42:24 169.947150 50.839051 BFGS: 179 09:42:24 168.919644 50.549086 BFGS: 180 09:42:24 167.898535 50.258737 BFGS: 181 09:42:24 166.883817 49.968068 BFGS: 182 09:42:24 165.875481 49.677143 BFGS: 183 09:42:24 164.873521 49.386025 BFGS: 184 09:42:24 163.877930 49.094775 BFGS: 185 09:42:24 162.888699 48.803453 BFGS: 186 09:42:24 161.905822 48.512118 BFGS: 187 09:42:24 160.929288 48.220826 BFGS: 188 09:42:24 159.959090 47.929633 BFGS: 189 09:42:24 158.995218 47.638593 BFGS: 190 09:42:24 158.037662 47.347758 BFGS: 191 09:42:24 157.086410 47.057179 BFGS: 192 09:42:24 156.141452 46.766904 BFGS: 193 09:42:24 155.202677 46.477244 BFGS: 194 09:42:24 154.269897 46.187946 BFGS: 195 09:42:24 153.343153 45.899004 BFGS: 196 09:42:24 152.422476 45.610520 BFGS: 197 09:42:24 151.507888 45.322578 BFGS: 198 09:42:24 150.599400 45.035251 BFGS: 199 09:42:24 149.697015 44.748600 BFGS: 200 09:42:24 148.800732 44.462681 BFGS: 201 09:42:24 147.910543 44.177541 BFGS: 202 09:42:24 147.026439 43.893223 BFGS: 203 09:42:24 146.148408 43.609766 BFGS: 204 09:42:24 145.276433 43.327205 BFGS: 205 09:42:24 144.410499 43.045574 BFGS: 206 09:42:24 143.550587 42.764903 BFGS: 207 09:42:24 142.696679 42.485218 BFGS: 208 09:42:24 141.848736 42.206991 BFGS: 209 09:42:24 141.006763 41.930671 BFGS: 210 09:42:24 140.170947 41.655888 BFGS: 211 09:42:24 139.341194 41.383045 BFGS: 212 09:42:24 138.517275 41.122115 BFGS: 213 09:42:24 137.698821 40.863301 BFGS: 214 09:42:24 136.885803 40.605619 BFGS: 215 09:42:24 136.078211 40.349100 BFGS: 216 09:42:24 135.276031 40.093770 BFGS: 217 09:42:24 134.479245 39.839651 BFGS: 218 09:42:24 133.687836 39.586762 BFGS: 219 09:42:24 132.901781 39.335120 BFGS: 220 09:42:24 132.121059 39.084739 BFGS: 221 09:42:24 131.345647 38.835631 BFGS: 222 09:42:24 130.575521 38.587807 BFGS: 223 09:42:24 129.810656 38.341275 BFGS: 224 09:42:24 129.051027 38.096045 BFGS: 225 09:42:24 128.296607 37.852124 BFGS: 226 09:42:24 127.547369 37.609516 BFGS: 227 09:42:24 126.803250 37.368264 BFGS: 228 09:42:24 126.064384 37.128603 BFGS: 229 09:42:24 125.330714 36.890494 BFGS: 230 09:42:24 124.602187 36.653908 BFGS: 231 09:42:24 123.878755 36.418818 BFGS: 232 09:42:24 123.160373 36.185203 BFGS: 233 09:42:24 122.446999 35.953047 BFGS: 234 09:42:24 121.738594 35.722334 BFGS: 235 09:42:24 121.035121 35.493052 BFGS: 236 09:42:24 120.336542 35.265191 BFGS: 237 09:42:24 119.642824 35.039502 BFGS: 238 09:42:24 118.953872 34.819987 BFGS: 239 09:42:24 118.269507 34.601660 BFGS: 240 09:42:24 117.589718 34.384544 BFGS: 241 09:42:24 116.914490 34.168655 BFGS: 242 09:42:24 116.243807 33.954006 BFGS: 243 09:42:24 115.577650 33.740609 BFGS: 244 09:42:24 114.915999 33.528471 BFGS: 245 09:42:24 114.258831 33.317598 BFGS: 246 09:42:24 113.606124 33.107994 BFGS: 247 09:42:24 112.957855 32.899663 BFGS: 248 09:42:24 112.313999 32.692604 BFGS: 249 09:42:24 111.674531 32.486818 BFGS: 250 09:42:24 111.039425 32.282306 BFGS: 251 09:42:24 110.408655 32.079064 BFGS: 252 09:42:24 109.782197 31.877092 BFGS: 253 09:42:24 109.160022 31.676386 BFGS: 254 09:42:25 108.542104 31.476943 BFGS: 255 09:42:25 107.928417 31.278760 BFGS: 256 09:42:25 107.318935 31.081831 BFGS: 257 09:42:25 106.713629 30.886154 BFGS: 258 09:42:25 106.112474 30.691722 BFGS: 259 09:42:25 105.515443 30.498532 BFGS: 260 09:42:25 104.922508 30.306577 BFGS: 261 09:42:25 104.333643 30.115852 BFGS: 262 09:42:25 103.748822 29.926352 BFGS: 263 09:42:25 103.168017 29.738070 BFGS: 264 09:42:25 102.591203 29.551001 BFGS: 265 09:42:25 102.018352 29.365138 BFGS: 266 09:42:25 101.449438 29.180476 BFGS: 267 09:42:25 100.884436 28.997006 BFGS: 268 09:42:25 100.323318 28.814725 BFGS: 269 09:42:25 99.766059 28.633623 BFGS: 270 09:42:25 99.212633 28.453695 BFGS: 271 09:42:25 98.663015 28.274935 BFGS: 272 09:42:25 98.117178 28.097334 BFGS: 273 09:42:25 97.575097 27.920887 BFGS: 274 09:42:25 97.036748 27.745586 BFGS: 275 09:42:25 96.502103 27.571424 BFGS: 276 09:42:25 95.971139 27.398395 BFGS: 277 09:42:25 95.443831 27.226490 BFGS: 278 09:42:25 94.920154 27.055703 BFGS: 279 09:42:25 94.400083 26.886027 BFGS: 280 09:42:25 93.883593 26.717454 BFGS: 281 09:42:25 93.370661 26.549978 BFGS: 282 09:42:25 92.861263 26.383591 BFGS: 283 09:42:25 92.355374 26.218285 BFGS: 284 09:42:25 91.852970 26.054054 BFGS: 285 09:42:25 91.354028 25.890890 BFGS: 286 09:42:25 90.858524 25.728785 BFGS: 287 09:42:25 90.366436 25.567734 BFGS: 288 09:42:25 89.877739 25.407727 BFGS: 289 09:42:25 89.392411 25.248758 BFGS: 290 09:42:25 88.910429 25.090820 BFGS: 291 09:42:25 88.431770 24.933905 BFGS: 292 09:42:25 87.956412 24.778006 BFGS: 293 09:42:25 87.484332 24.623116 BFGS: 294 09:42:25 87.015508 24.469227 BFGS: 295 09:42:25 86.549918 24.316332 BFGS: 296 09:42:25 86.087540 24.164424 BFGS: 297 09:42:25 85.628353 24.013496 BFGS: 298 09:42:25 85.172334 23.863540 BFGS: 299 09:42:25 84.719463 23.714549 BFGS: 300 09:42:25 84.269718 23.566517 BFGS: 301 09:42:25 83.823079 23.419435 BFGS: 302 09:42:25 83.379523 23.273297 BFGS: 303 09:42:25 82.939032 23.128095 BFGS: 304 09:42:25 82.501583 22.983824 BFGS: 305 09:42:25 82.067156 22.840474 BFGS: 306 09:42:25 81.635732 22.698041 BFGS: 307 09:42:25 81.207290 22.556515 BFGS: 308 09:42:25 80.781810 22.415892 BFGS: 309 09:42:25 80.359272 22.276162 BFGS: 310 09:42:25 79.939657 22.137321 BFGS: 311 09:42:25 79.522946 21.999360 BFGS: 312 09:42:25 79.109118 21.862273 BFGS: 313 09:42:25 78.698156 21.726054 BFGS: 314 09:42:25 78.290039 21.590695 BFGS: 315 09:42:25 77.884749 21.456189 BFGS: 316 09:42:25 77.482267 21.322531 BFGS: 317 09:42:25 77.082576 21.189713 BFGS: 318 09:42:25 76.685655 21.057728 BFGS: 319 09:42:25 76.291488 20.926571 BFGS: 320 09:42:25 75.900034 20.798026 BFGS: 321 09:42:25 75.511130 20.672770 BFGS: 322 09:42:25 75.124774 20.548334 BFGS: 323 09:42:25 74.740948 20.424711 BFGS: 324 09:42:25 74.359616 20.306576 BFGS: 325 09:42:25 73.980683 20.189425 BFGS: 326 09:42:25 73.604132 20.072995 BFGS: 327 09:42:25 73.229942 19.957385 BFGS: 328 09:42:25 72.858069 19.842544 BFGS: 329 09:42:25 72.488489 19.728389 BFGS: 330 09:42:25 72.121191 19.614921 BFGS: 331 09:42:25 71.756165 19.502140 BFGS: 332 09:42:25 71.393399 19.390046 BFGS: 333 09:42:25 71.032882 19.278638 BFGS: 334 09:42:25 70.674603 19.167915 BFGS: 335 09:42:25 70.318550 19.057874 BFGS: 336 09:42:25 69.964709 18.948515 BFGS: 337 09:42:25 69.613071 18.839833 BFGS: 338 09:42:25 69.263621 18.731827 BFGS: 339 09:42:25 68.916348 18.624493 BFGS: 340 09:42:25 68.571239 18.517828 BFGS: 341 09:42:25 68.228282 18.411828 BFGS: 342 09:42:25 67.887464 18.306490 BFGS: 343 09:42:25 67.548772 18.201809 BFGS: 344 09:42:25 67.212194 18.097781 BFGS: 345 09:42:25 66.877717 17.994403 BFGS: 346 09:42:25 66.545328 17.891670 BFGS: 347 09:42:25 66.215016 17.789577 BFGS: 348 09:42:25 65.886766 17.688120 BFGS: 349 09:42:25 65.560568 17.587295 BFGS: 350 09:42:25 65.236408 17.487096 BFGS: 351 09:42:25 64.914269 17.387817 BFGS: 352 09:42:25 64.594135 17.289487 BFGS: 353 09:42:25 64.276000 17.191811 BFGS: 354 09:42:25 63.959850 17.094780 BFGS: 355 09:42:25 63.645671 16.998388 BFGS: 356 09:42:25 63.333448 16.902626 BFGS: 357 09:42:25 63.023170 16.807488 BFGS: 358 09:42:25 62.714821 16.712968 BFGS: 359 09:42:25 62.408391 16.619058 BFGS: 360 09:42:25 62.103864 16.525752 BFGS: 361 09:42:25 61.801230 16.433043 BFGS: 362 09:42:25 61.500475 16.340926 BFGS: 363 09:42:25 61.201586 16.249663 BFGS: 364 09:42:25 60.904542 16.159428 BFGS: 365 09:42:25 60.609323 16.070048 BFGS: 366 09:42:25 60.315914 15.981237 BFGS: 367 09:42:25 60.024301 15.892991 BFGS: 368 09:42:25 59.734474 15.805304 BFGS: 369 09:42:25 59.446422 15.718172 BFGS: 370 09:42:25 59.160133 15.631588 BFGS: 371 09:42:25 58.875596 15.545548 BFGS: 372 09:42:25 58.592800 15.460046 BFGS: 373 09:42:25 58.311734 15.375077 BFGS: 374 09:42:25 58.032387 15.290637 BFGS: 375 09:42:25 57.754749 15.206720 BFGS: 376 09:42:25 57.478809 15.123321 BFGS: 377 09:42:25 57.204556 15.040437 BFGS: 378 09:42:25 56.931980 14.958061 BFGS: 379 09:42:25 56.661071 14.876189 BFGS: 380 09:42:25 56.391819 14.794817 BFGS: 381 09:42:25 56.124213 14.713940 BFGS: 382 09:42:25 55.858244 14.633554 BFGS: 383 09:42:25 55.593901 14.553653 BFGS: 384 09:42:25 55.331176 14.474253 BFGS: 385 09:42:25 55.069930 14.395816 BFGS: 386 09:42:25 54.810159 14.317917 BFGS: 387 09:42:25 54.551852 14.240550 BFGS: 388 09:42:25 54.294998 14.163709 BFGS: 389 09:42:25 54.039588 14.087386 BFGS: 390 09:42:25 53.785609 14.011574 BFGS: 391 09:42:25 53.533053 13.936269 BFGS: 392 09:42:26 53.281910 13.861463 BFGS: 393 09:42:26 53.032168 13.787151 BFGS: 394 09:42:26 52.783820 13.713327 BFGS: 395 09:42:26 52.536855 13.639986 BFGS: 396 09:42:26 52.291263 13.567486 BFGS: 397 09:42:26 52.047003 13.499377 BFGS: 398 09:42:26 51.804039 13.431717 BFGS: 399 09:42:26 51.562360 13.364502 BFGS: 400 09:42:26 51.321959 13.297726 BFGS: 401 09:42:26 51.082827 13.231385 BFGS: 402 09:42:26 50.844955 13.165473 BFGS: 403 09:42:26 50.608335 13.099987 BFGS: 404 09:42:26 50.372958 13.034920 BFGS: 405 09:42:26 50.138817 12.970269 BFGS: 406 09:42:26 49.905904 12.906030 BFGS: 407 09:42:26 49.674210 12.842196 BFGS: 408 09:42:26 49.443728 12.778766 BFGS: 409 09:42:26 49.214450 12.715733 BFGS: 410 09:42:26 48.986368 12.653095 BFGS: 411 09:42:26 48.759475 12.590846 BFGS: 412 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10.395396 2.717423 BFGS: 779 09:42:27 10.358057 2.709622 BFGS: 780 09:42:27 10.320863 2.701841 BFGS: 781 09:42:27 10.283813 2.694082 BFGS: 782 09:42:27 10.246908 2.686344 BFGS: 783 09:42:27 10.210147 2.678628 BFGS: 784 09:42:27 10.173529 2.670932 BFGS: 785 09:42:27 10.137054 2.663258 BFGS: 786 09:42:27 10.100722 2.655605 BFGS: 787 09:42:27 10.064531 2.647973 BFGS: 788 09:42:27 10.028482 2.640363 BFGS: 789 09:42:27 9.992573 2.632773 BFGS: 790 09:42:27 9.956805 2.625205 BFGS: 791 09:42:27 9.921177 2.617658 BFGS: 792 09:42:27 9.885688 2.610132 BFGS: 793 09:42:27 9.850338 2.602626 BFGS: 794 09:42:27 9.815127 2.595142 BFGS: 795 09:42:28 9.780054 2.587679 BFGS: 796 09:42:28 9.745119 2.580237 BFGS: 797 09:42:28 9.710320 2.572816 BFGS: 798 09:42:28 9.675659 2.565416 BFGS: 799 09:42:28 9.641133 2.558036 BFGS: 800 09:42:28 9.606744 2.550678 BFGS: 801 09:42:28 9.572490 2.543340 BFGS: 802 09:42:28 9.538370 2.536023 BFGS: 803 09:42:28 9.504386 2.528726 BFGS: 804 09:42:28 9.470535 2.521451 BFGS: 805 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1.341191 BFGS: 1021 09:42:30 4.384144 1.337183 BFGS: 1022 09:42:30 4.367564 1.333186 BFGS: 1023 09:42:30 4.351032 1.329200 BFGS: 1024 09:42:30 4.334548 1.325226 BFGS: 1025 09:42:30 4.318110 1.321263 BFGS: 1026 09:42:30 4.301720 1.317311 BFGS: 1027 09:42:30 4.285377 1.313370 BFGS: 1028 09:42:30 4.269081 1.309440 BFGS: 1029 09:42:30 4.252832 1.305521 BFGS: 1030 09:42:30 4.236629 1.301613 BFGS: 1031 09:42:30 4.220474 1.297716 BFGS: 1032 09:42:30 4.204365 1.293830 BFGS: 1033 09:42:30 4.188302 1.289955 BFGS: 1034 09:42:30 4.172286 1.286090 BFGS: 1035 09:42:30 4.156316 1.282237 BFGS: 1036 09:42:30 4.140392 1.278395 BFGS: 1037 09:42:30 4.124515 1.274563 BFGS: 1038 09:42:30 4.108684 1.270742 BFGS: 1039 09:42:30 4.092898 1.266932 BFGS: 1040 09:42:30 4.077158 1.263132 BFGS: 1041 09:42:30 4.061465 1.259344 BFGS: 1042 09:42:30 4.045816 1.255565 BFGS: 1043 09:42:30 4.030214 1.251798 BFGS: 1044 09:42:30 4.014657 1.248041 BFGS: 1045 09:42:30 3.999145 1.244295 BFGS: 1046 09:42:30 3.983678 1.240559 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0.329755 BFGS: 1441 09:42:33 0.543696 0.328363 BFGS: 1442 09:42:33 0.539830 0.326974 BFGS: 1443 09:42:33 0.535982 0.325589 BFGS: 1444 09:42:33 0.532151 0.324206 BFGS: 1445 09:42:33 0.528336 0.322826 BFGS: 1446 09:42:33 0.524539 0.321449 BFGS: 1447 09:42:33 0.520758 0.320074 BFGS: 1448 09:42:33 0.516993 0.318703 BFGS: 1449 09:42:33 0.513246 0.317334 BFGS: 1450 09:42:33 0.509515 0.315968 BFGS: 1451 09:42:33 0.505801 0.314605 BFGS: 1452 09:42:33 0.502103 0.313245 BFGS: 1453 09:42:33 0.498422 0.311887 BFGS: 1454 09:42:33 0.494757 0.310533 BFGS: 1455 09:42:33 0.491109 0.309181 BFGS: 1456 09:42:33 0.487478 0.307832 BFGS: 1457 09:42:33 0.483862 0.306486 BFGS: 1458 09:42:33 0.480263 0.305142 BFGS: 1459 09:42:33 0.476681 0.303801 BFGS: 1460 09:42:33 0.473114 0.302463 BFGS: 1461 09:42:33 0.469564 0.301128 BFGS: 1462 09:42:33 0.466030 0.299795 BFGS: 1463 09:42:33 0.462512 0.298465 BFGS: 1464 09:42:33 0.459010 0.297138 BFGS: 1465 09:42:33 0.455525 0.295814 BFGS: 1466 09:42:33 0.452055 0.294492 BFGS: 1467 09:42:33 0.448602 0.293173 BFGS: 1468 09:42:33 0.445164 0.291856 BFGS: 1469 09:42:33 0.441742 0.290543 BFGS: 1470 09:42:33 0.438337 0.289232 BFGS: 1471 09:42:33 0.434947 0.287923 BFGS: 1472 09:42:33 0.431573 0.286617 BFGS: 1473 09:42:33 0.428214 0.285314 BFGS: 1474 09:42:33 0.424872 0.284014 BFGS: 1475 09:42:33 0.421545 0.282716 BFGS: 1476 09:42:33 0.418234 0.281421 BFGS: 1477 09:42:33 0.414938 0.280128 BFGS: 1478 09:42:33 0.411658 0.278838 BFGS: 1479 09:42:33 0.408394 0.277551 BFGS: 1480 09:42:33 0.405145 0.276266 BFGS: 1481 09:42:34 0.401912 0.274983 BFGS: 1482 09:42:34 0.398694 0.273704 BFGS: 1483 09:42:34 0.395492 0.272427 BFGS: 1484 09:42:34 0.392305 0.271152 BFGS: 1485 09:42:34 0.389133 0.269880 BFGS: 1486 09:42:34 0.385977 0.268611 BFGS: 1487 09:42:34 0.382836 0.267344 BFGS: 1488 09:42:34 0.379710 0.266079 BFGS: 1489 09:42:34 0.376600 0.264817 BFGS: 1490 09:42:34 0.373504 0.263558 BFGS: 1491 09:42:34 0.370424 0.262301 BFGS: 1492 09:42:34 0.367359 0.261047 BFGS: 1493 09:42:34 0.364309 0.259795 BFGS: 1494 09:42:34 0.361274 0.258546 BFGS: 1495 09:42:34 0.358255 0.257299 BFGS: 1496 09:42:34 0.355250 0.256054 BFGS: 1497 09:42:34 0.352260 0.254813 BFGS: 1498 09:42:34 0.349285 0.253573 BFGS: 1499 09:42:34 0.346325 0.252336 BFGS: 1500 09:42:34 0.343379 0.251101 BFGS: 1501 09:42:34 0.340449 0.249869 BFGS: 1502 09:42:34 0.337533 0.248640 BFGS: 1503 09:42:34 0.334632 0.247412 BFGS: 1504 09:42:34 0.331746 0.246188 BFGS: 1505 09:42:34 0.328875 0.244965 BFGS: 1506 09:42:34 0.326018 0.243745 BFGS: 1507 09:42:34 0.323176 0.242527 BFGS: 1508 09:42:34 0.320348 0.241312 BFGS: 1509 09:42:34 0.317535 0.240099 BFGS: 1510 09:42:34 0.314736 0.238889 BFGS: 1511 09:42:34 0.311952 0.237681 BFGS: 1512 09:42:34 0.309183 0.236475 BFGS: 1513 09:42:34 0.306428 0.235272 BFGS: 1514 09:42:34 0.303687 0.234071 BFGS: 1515 09:42:34 0.300960 0.232872 BFGS: 1516 09:42:34 0.298248 0.231676 BFGS: 1517 09:42:34 0.295551 0.230482 BFGS: 1518 09:42:34 0.292867 0.229290 BFGS: 1519 09:42:34 0.290198 0.228101 BFGS: 1520 09:42:34 0.287543 0.226914 BFGS: 1521 09:42:34 0.284902 0.225729 BFGS: 1522 09:42:34 0.282275 0.224547 BFGS: 1523 09:42:34 0.279663 0.223367 BFGS: 1524 09:42:34 0.277064 0.222189 BFGS: 1525 09:42:34 0.274480 0.221013 BFGS: 1526 09:42:34 0.271910 0.219840 BFGS: 1527 09:42:34 0.269353 0.218669 BFGS: 1528 09:42:34 0.266811 0.217500 BFGS: 1529 09:42:34 0.264282 0.216334 BFGS: 1530 09:42:34 0.261768 0.215170 BFGS: 1531 09:42:34 0.259267 0.214008 BFGS: 1532 09:42:34 0.256780 0.212848 BFGS: 1533 09:42:34 0.254307 0.211691 BFGS: 1534 09:42:34 0.251848 0.210535 BFGS: 1535 09:42:34 0.249402 0.209382 BFGS: 1536 09:42:34 0.246971 0.208232 BFGS: 1537 09:42:34 0.244552 0.207083 BFGS: 1538 09:42:34 0.242148 0.205937 BFGS: 1539 09:42:34 0.239757 0.204792 BFGS: 1540 09:42:34 0.237380 0.203650 BFGS: 1541 09:42:34 0.235016 0.202511 BFGS: 1542 09:42:34 0.232666 0.201373 BFGS: 1543 09:42:34 0.230330 0.200238 BFGS: 1544 09:42:34 0.228007 0.199104 BFGS: 1545 09:42:34 0.225697 0.197973 BFGS: 1546 09:42:34 0.223401 0.196844 BFGS: 1547 09:42:34 0.221118 0.195717 BFGS: 1548 09:42:34 0.218849 0.194593 BFGS: 1549 09:42:34 0.216593 0.193470 BFGS: 1550 09:42:34 0.214350 0.192350 BFGS: 1551 09:42:34 0.212121 0.191232 BFGS: 1552 09:42:34 0.209905 0.190116 BFGS: 1553 09:42:34 0.207702 0.189002 BFGS: 1554 09:42:34 0.205512 0.187890 BFGS: 1555 09:42:34 0.203336 0.186780 BFGS: 1556 09:42:34 0.201172 0.185672 BFGS: 1557 09:42:34 0.199022 0.184567 BFGS: 1558 09:42:34 0.196885 0.183463 BFGS: 1559 09:42:34 0.194761 0.182362 BFGS: 1560 09:42:34 0.192650 0.181262 BFGS: 1561 09:42:34 0.190552 0.180165 BFGS: 1562 09:42:34 0.188467 0.179070 BFGS: 1563 09:42:34 0.186395 0.177977 BFGS: 1564 09:42:34 0.184336 0.176886 BFGS: 1565 09:42:34 0.182289 0.175797 BFGS: 1566 09:42:34 0.180256 0.174710 BFGS: 1567 09:42:34 0.178235 0.173625 BFGS: 1568 09:42:34 0.176228 0.172542 BFGS: 1569 09:42:34 0.174233 0.171461 BFGS: 1570 09:42:34 0.172251 0.170382 BFGS: 1571 09:42:34 0.170281 0.169305 BFGS: 1572 09:42:34 0.168325 0.168230 BFGS: 1573 09:42:34 0.166381 0.167158 BFGS: 1574 09:42:34 0.164449 0.166087 BFGS: 1575 09:42:34 0.162531 0.165018 BFGS: 1576 09:42:34 0.160625 0.163951 BFGS: 1577 09:42:35 0.158731 0.162886 BFGS: 1578 09:42:35 0.156850 0.161824 BFGS: 1579 09:42:35 0.154982 0.160763 BFGS: 1580 09:42:35 0.153126 0.159704 BFGS: 1581 09:42:35 0.151283 0.158647 BFGS: 1582 09:42:35 0.149452 0.157592 BFGS: 1583 09:42:35 0.147633 0.156539 BFGS: 1584 09:42:35 0.145827 0.155488 BFGS: 1585 09:42:35 0.144033 0.154439 BFGS: 1586 09:42:35 0.142252 0.153392 BFGS: 1587 09:42:35 0.140483 0.152346 BFGS: 1588 09:42:35 0.138726 0.151303 BFGS: 1589 09:42:35 0.136981 0.150262 BFGS: 1590 09:42:35 0.135249 0.149222 BFGS: 1591 09:42:35 0.133529 0.148185 BFGS: 1592 09:42:35 0.131821 0.147149 BFGS: 1593 09:42:35 0.130126 0.146115 BFGS: 1594 09:42:35 0.128442 0.145084 BFGS: 1595 09:42:35 0.126771 0.144054 BFGS: 1596 09:42:35 0.125112 0.143026 BFGS: 1597 09:42:35 0.123464 0.141999 BFGS: 1598 09:42:35 0.121829 0.140975 BFGS: 1599 09:42:35 0.120206 0.139953 BFGS: 1600 09:42:35 0.118595 0.138932 BFGS: 1601 09:42:35 0.116996 0.137914 BFGS: 1602 09:42:35 0.115409 0.136897 BFGS: 1603 09:42:35 0.113833 0.135882 BFGS: 1604 09:42:35 0.112270 0.134869 BFGS: 1605 09:42:35 0.110719 0.133858 BFGS: 1606 09:42:35 0.109179 0.132848 BFGS: 1607 09:42:35 0.107651 0.131841 BFGS: 1608 09:42:35 0.106135 0.130835 BFGS: 1609 09:42:35 0.104631 0.129831 BFGS: 1610 09:42:35 0.103139 0.128829 BFGS: 1611 09:42:35 0.101658 0.127829 BFGS: 1612 09:42:35 0.100189 0.126830 BFGS: 1613 09:42:35 0.098732 0.125834 BFGS: 1614 09:42:35 0.097286 0.124839 BFGS: 1615 09:42:35 0.095852 0.123846 BFGS: 1616 09:42:35 0.094430 0.122854 BFGS: 1617 09:42:35 0.093019 0.121865 BFGS: 1618 09:42:35 0.091620 0.120877 BFGS: 1619 09:42:35 0.090232 0.119891 BFGS: 1620 09:42:35 0.088856 0.118907 BFGS: 1621 09:42:35 0.087491 0.117925 BFGS: 1622 09:42:35 0.086138 0.116944 BFGS: 1623 09:42:35 0.084796 0.115966 BFGS: 1624 09:42:35 0.083466 0.114988 BFGS: 1625 09:42:35 0.082147 0.114013 BFGS: 1626 09:42:35 0.080840 0.113040 BFGS: 1627 09:42:35 0.079544 0.112068 BFGS: 1628 09:42:35 0.078259 0.111098 BFGS: 1629 09:42:35 0.076985 0.110129 BFGS: 1630 09:42:35 0.075723 0.109163 BFGS: 1631 09:42:35 0.074472 0.108198 BFGS: 1632 09:42:35 0.073233 0.107235 BFGS: 1633 09:42:35 0.072004 0.106273 BFGS: 1634 09:42:35 0.070787 0.105313 BFGS: 1635 09:42:35 0.069581 0.104355 BFGS: 1636 09:42:35 0.068386 0.103399 BFGS: 1637 09:42:35 0.067203 0.102444 BFGS: 1638 09:42:35 0.066030 0.101491 BFGS: 1639 09:42:35 0.064869 0.100540 BFGS: 1640 09:42:35 0.063718 0.099591 BFGS: 1641 09:42:35 0.062579 0.098643 BFGS: 1642 09:42:35 0.061451 0.097697 BFGS: 1643 09:42:35 0.060333 0.096752 BFGS: 1644 09:42:35 0.059227 0.095809 BFGS: 1645 09:42:35 0.058132 0.094868 BFGS: 1646 09:42:35 0.057047 0.093928 BFGS: 1647 09:42:35 0.055974 0.092990 BFGS: 1648 09:42:35 0.054911 0.092054 BFGS: 1649 09:42:35 0.053859 0.091119 BFGS: 1650 09:42:35 0.052818 0.090186 BFGS: 1651 09:42:35 0.051788 0.089255 BFGS: 1652 09:42:35 0.050769 0.088325 BFGS: 1653 09:42:35 0.049761 0.087397 BFGS: 1654 09:42:35 0.048763 0.086471 BFGS: 1655 09:42:35 0.047776 0.085546 BFGS: 1656 09:42:35 0.046800 0.084623 BFGS: 1657 09:42:35 0.045835 0.084043 BFGS: 1658 09:42:35 0.044880 0.083492 BFGS: 1659 09:42:35 0.043936 0.082938 BFGS: 1660 09:42:35 0.043002 0.082382 BFGS: 1661 09:42:35 0.042079 0.081823 BFGS: 1662 09:42:35 0.041167 0.081261 BFGS: 1663 09:42:35 0.040266 0.080697 BFGS: 1664 09:42:35 0.039374 0.080130 BFGS: 1665 09:42:35 0.038494 0.079561 BFGS: 1666 09:42:35 0.037624 0.078989 BFGS: 1667 09:42:35 0.036764 0.078414 BFGS: 1668 09:42:36 0.035915 0.077837 BFGS: 1669 09:42:36 0.035077 0.077256 BFGS: 1670 09:42:36 0.034249 0.076673 BFGS: 1671 09:42:36 0.033431 0.076088 BFGS: 1672 09:42:36 0.032624 0.075499 BFGS: 1673 09:42:36 0.031827 0.074908 BFGS: 1674 09:42:36 0.031040 0.074314 BFGS: 1675 09:42:36 0.030264 0.073717 BFGS: 1676 09:42:36 0.029498 0.073117 BFGS: 1677 09:42:36 0.028743 0.072514 BFGS: 1678 09:42:36 0.027997 0.071909 BFGS: 1679 09:42:36 0.027262 0.071300 BFGS: 1680 09:42:36 0.026538 0.070688 BFGS: 1681 09:42:36 0.025823 0.070074 BFGS: 1682 09:42:36 0.025119 0.069456 BFGS: 1683 09:42:36 0.024424 0.068835 BFGS: 1684 09:42:36 0.023740 0.068211 BFGS: 1685 09:42:36 0.023067 0.067584 BFGS: 1686 09:42:36 0.022403 0.066954 BFGS: 1687 09:42:36 0.021749 0.066320 BFGS: 1688 09:42:36 0.021106 0.065683 BFGS: 1689 09:42:36 0.020472 0.065043 BFGS: 1690 09:42:36 0.019849 0.064400 BFGS: 1691 09:42:36 0.019235 0.063753 BFGS: 1692 09:42:36 0.018632 0.063102 BFGS: 1693 09:42:36 0.018039 0.062449 BFGS: 1694 09:42:36 0.017455 0.061791 BFGS: 1695 09:42:36 0.016882 0.061130 BFGS: 1696 09:42:36 0.016318 0.060466 BFGS: 1697 09:42:36 0.015765 0.059798 BFGS: 1698 09:42:36 0.015221 0.059126 BFGS: 1699 09:42:36 0.014687 0.058450 BFGS: 1700 09:42:36 0.014163 0.057770 BFGS: 1701 09:42:36 0.013649 0.057087 BFGS: 1702 09:42:36 0.013145 0.056400 BFGS: 1703 09:42:36 0.012650 0.055708 BFGS: 1704 09:42:36 0.012165 0.055012 BFGS: 1705 09:42:36 0.011690 0.054313 BFGS: 1706 09:42:36 0.011225 0.053609 BFGS: 1707 09:42:36 0.010770 0.052900 BFGS: 1708 09:42:36 0.010324 0.052188 BFGS: 1709 09:42:36 0.009888 0.051471 BFGS: 1710 09:42:36 0.009462 0.050749 BFGS: 1711 09:42:36 0.009045 0.050022 BFGS: 1712 09:42:36 0.008638 0.049291 BFGS: 1713 09:42:36 0.008240 0.048555 BFGS: 1714 09:42:36 0.007853 0.047814 BFGS: 1715 09:42:36 0.007474 0.047068 BFGS: 1716 09:42:36 0.007106 0.046316 BFGS: 1717 09:42:36 0.006746 0.045560 BFGS: 1718 09:42:36 0.006397 0.044798 BFGS: 1719 09:42:36 0.006057 0.044030 BFGS: 1720 09:42:36 0.005726 0.043257 BFGS: 1721 09:42:36 0.005405 0.042477 BFGS: 1722 09:42:36 0.005093 0.041692 BFGS: 1723 09:42:36 0.004791 0.040900 BFGS: 1724 09:42:36 0.004498 0.040102 BFGS: 1725 09:42:36 0.004215 0.039298 BFGS: 1726 09:42:36 0.003941 0.038486 BFGS: 1727 09:42:36 0.003677 0.037668 BFGS: 1728 09:42:36 0.003421 0.036842 BFGS: 1729 09:42:36 0.003176 0.036008 BFGS: 1730 09:42:36 0.002939 0.035167 BFGS: 1731 09:42:36 0.002712 0.034318 BFGS: 1732 09:42:36 0.002494 0.033460 BFGS: 1733 09:42:36 0.002285 0.032594 BFGS: 1734 09:42:36 0.002086 0.031718 BFGS: 1735 09:42:36 0.001896 0.030833 BFGS: 1736 09:42:36 0.001715 0.029938 BFGS: 1737 09:42:36 0.001543 0.029032 BFGS: 1738 09:42:36 0.001381 0.028115 BFGS: 1739 09:42:36 0.001227 0.027186 BFGS: 1740 09:42:36 0.001083 0.026245 BFGS: 1741 09:42:36 0.000948 0.025290 BFGS: 1742 09:42:36 0.000822 0.024321 BFGS: 1743 09:42:36 0.000706 0.023337 BFGS: 1744 09:42:36 0.000598 0.022336 BFGS: 1745 09:42:36 0.000499 0.021318 BFGS: 1746 09:42:36 0.000410 0.020280 BFGS: 1747 09:42:36 0.000329 0.019219 BFGS: 1748 09:42:36 0.000258 0.018135 BFGS: 1749 09:42:36 0.000196 0.017023 BFGS: 1750 09:42:36 0.000142 0.015879 BFGS: 1751 09:42:36 0.000098 0.014697 BFGS: 1752 09:42:36 0.000062 0.013468 BFGS: 1753 09:42:36 0.000036 0.012179 BFGS: 1754 09:42:36 0.000018 0.010805 BFGS: 1755 09:42:36 0.000009 0.009285 BFGS: 1756 09:42:36 0.000008 0.008390 BFGS: 1757 09:42:36 0.000004 0.006219 BFGS: 1758 09:42:36 0.000002 0.004052 BFGS: 1759 09:42:36 0.000000 0.001887 BFGS: 1760 09:42:36 0.000000 0.000011 BFGS: 1761 09:42:37 0.000000 0.000000 BFGS: 1762 09:42:37 0.000000 0.000000 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.