element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:42:36 1630.059901 156.5432 BFGS: 1 16:42:36 1606.802353 153.5687 BFGS: 2 16:42:36 1583.985964 150.6607 BFGS: 3 16:42:36 1561.600901 147.8174 BFGS: 4 16:42:36 1539.637604 145.0369 BFGS: 5 16:42:36 1518.086784 142.3174 BFGS: 6 16:42:36 1496.939410 139.6573 BFGS: 7 16:42:37 1476.186703 137.0549 BFGS: 8 16:42:37 1455.820125 134.5087 BFGS: 9 16:42:37 1435.831374 132.0170 BFGS: 10 16:42:37 1416.212378 129.5784 BFGS: 11 16:42:37 1396.955283 127.1914 BFGS: 12 16:42:37 1378.052449 124.8546 BFGS: 13 16:42:37 1359.496443 122.5668 BFGS: 14 16:42:37 1341.280032 120.3265 BFGS: 15 16:42:37 1323.395264 118.1579 BFGS: 16 16:42:37 1305.829364 116.0614 BFGS: 17 16:42:37 1288.574668 114.0083 BFGS: 18 16:42:37 1271.624762 111.9974 BFGS: 19 16:42:37 1254.973406 110.0275 BFGS: 20 16:42:38 1238.614522 108.0975 BFGS: 21 16:42:38 1222.542193 106.2066 BFGS: 22 16:42:38 1206.750658 104.3535 BFGS: 23 16:42:38 1191.234303 102.5373 BFGS: 24 16:42:38 1175.987663 100.7571 BFGS: 25 16:42:38 1161.005347 99.0166 BFGS: 26 16:42:38 1146.279744 97.3304 BFGS: 27 16:42:38 1131.804586 95.6772 BFGS: 28 16:42:38 1117.574982 94.0562 BFGS: 29 16:42:38 1103.586168 92.4665 BFGS: 30 16:42:38 1089.833497 90.9074 BFGS: 31 16:42:38 1076.312443 89.3782 BFGS: 32 16:42:38 1063.018591 87.8780 BFGS: 33 16:42:38 1049.947638 86.4061 BFGS: 34 16:42:38 1037.095388 84.9618 BFGS: 35 16:42:38 1024.457748 83.5445 BFGS: 36 16:42:38 1012.030726 82.1535 BFGS: 37 16:42:38 999.807744 80.8289 BFGS: 38 16:42:38 987.780783 79.5346 BFGS: 39 16:42:38 975.946152 78.2644 BFGS: 40 16:42:38 964.300299 77.0175 BFGS: 41 16:42:38 952.839762 75.7934 BFGS: 42 16:42:38 941.561162 74.5916 BFGS: 43 16:42:38 930.461202 73.4115 BFGS: 44 16:42:38 919.536662 72.2525 BFGS: 45 16:42:38 908.784403 71.1143 BFGS: 46 16:42:39 898.201356 69.9963 BFGS: 47 16:42:39 887.784529 68.8980 BFGS: 48 16:42:39 877.530997 67.8189 BFGS: 49 16:42:39 867.437907 66.7587 BFGS: 50 16:42:39 857.502470 65.7168 BFGS: 51 16:42:39 847.721965 64.6929 BFGS: 52 16:42:39 838.093730 63.6865 BFGS: 53 16:42:39 828.615167 62.6972 BFGS: 54 16:42:39 819.283739 61.7246 BFGS: 55 16:42:39 810.096963 60.7684 BFGS: 56 16:42:39 801.052416 59.8282 BFGS: 57 16:42:39 792.147729 58.9036 BFGS: 58 16:42:39 783.380585 57.9942 BFGS: 59 16:42:39 774.748721 57.0998 BFGS: 60 16:42:39 766.249923 56.2199 BFGS: 61 16:42:39 757.882027 55.3544 BFGS: 62 16:42:39 749.642918 54.5027 BFGS: 63 16:42:39 741.529555 53.6928 BFGS: 64 16:42:39 733.533125 52.9284 BFGS: 65 16:42:39 725.650401 52.1766 BFGS: 66 16:42:39 717.879530 51.4370 BFGS: 67 16:42:39 710.218696 50.7094 BFGS: 68 16:42:39 702.666124 49.9935 BFGS: 69 16:42:39 695.220078 49.2890 BFGS: 70 16:42:39 687.878860 48.5957 BFGS: 71 16:42:39 680.640810 47.9134 BFGS: 72 16:42:39 673.504301 47.2418 BFGS: 73 16:42:39 666.467743 46.5807 BFGS: 74 16:42:39 659.529580 45.9298 BFGS: 75 16:42:39 652.688290 45.2890 BFGS: 76 16:42:39 645.942380 44.6580 BFGS: 77 16:42:39 639.290393 44.0367 BFGS: 78 16:42:39 632.730898 43.4248 BFGS: 79 16:42:39 626.260517 42.8534 BFGS: 80 16:42:39 619.874358 42.2968 BFGS: 81 16:42:39 613.571057 41.7486 BFGS: 82 16:42:39 607.349349 41.2088 BFGS: 83 16:42:39 601.207994 40.6772 BFGS: 84 16:42:39 595.145779 40.1536 BFGS: 85 16:42:39 589.161517 39.6378 BFGS: 86 16:42:39 583.254044 39.1297 BFGS: 87 16:42:39 577.422220 38.6292 BFGS: 88 16:42:39 571.664930 38.1359 BFGS: 89 16:42:39 565.981079 37.6499 BFGS: 90 16:42:39 560.369597 37.1710 BFGS: 91 16:42:39 554.829434 36.6990 BFGS: 92 16:42:40 549.359562 36.2338 BFGS: 93 16:42:40 543.958973 35.7752 BFGS: 94 16:42:40 538.626679 35.3231 BFGS: 95 16:42:40 533.361713 34.8775 BFGS: 96 16:42:40 528.163100 34.4404 BFGS: 97 16:42:40 523.028327 34.0242 BFGS: 98 16:42:40 517.955540 33.6139 BFGS: 99 16:42:40 512.943866 33.2094 BFGS: 100 16:42:40 507.992450 32.8105 BFGS: 101 16:42:40 503.100452 32.4171 BFGS: 102 16:42:40 498.267049 32.0292 BFGS: 103 16:42:40 493.491435 31.6466 BFGS: 104 16:42:40 488.772819 31.2692 BFGS: 105 16:42:40 484.110423 30.8969 BFGS: 106 16:42:40 479.503487 30.5297 BFGS: 107 16:42:40 474.951264 30.1674 BFGS: 108 16:42:40 470.453022 29.8100 BFGS: 109 16:42:40 466.008041 29.4572 BFGS: 110 16:42:40 461.615617 29.1092 BFGS: 111 16:42:40 457.275056 28.7657 BFGS: 112 16:42:40 452.985681 28.4267 BFGS: 113 16:42:40 448.746824 28.0921 BFGS: 114 16:42:40 444.557832 27.7618 BFGS: 115 16:42:40 440.418061 27.4358 BFGS: 116 16:42:40 436.326881 27.1139 BFGS: 117 16:42:40 432.283674 26.7962 BFGS: 118 16:42:40 428.287831 26.4824 BFGS: 119 16:42:40 424.338756 26.1726 BFGS: 120 16:42:40 420.435863 25.8666 BFGS: 121 16:42:40 416.578575 25.5645 BFGS: 122 16:42:40 412.766328 25.2661 BFGS: 123 16:42:40 408.998565 24.9713 BFGS: 124 16:42:40 405.274743 24.6802 BFGS: 125 16:42:40 401.594324 24.3926 BFGS: 126 16:42:40 397.956781 24.1085 BFGS: 127 16:42:40 394.361598 23.8278 BFGS: 128 16:42:40 390.808267 23.5505 BFGS: 129 16:42:40 387.296286 23.2765 BFGS: 130 16:42:40 383.825166 23.0057 BFGS: 131 16:42:40 380.394423 22.7381 BFGS: 132 16:42:40 377.003583 22.4736 BFGS: 133 16:42:40 373.652179 22.2123 BFGS: 134 16:42:40 370.339753 21.9539 BFGS: 135 16:42:40 367.065854 21.6986 BFGS: 136 16:42:40 363.830039 21.4461 BFGS: 137 16:42:40 360.631871 21.1966 BFGS: 138 16:42:41 357.470922 20.9499 BFGS: 139 16:42:41 354.346770 20.7059 BFGS: 140 16:42:41 351.258906 20.4699 BFGS: 141 16:42:41 348.204762 20.2524 BFGS: 142 16:42:41 345.183063 20.0373 BFGS: 143 16:42:41 342.193436 19.8248 BFGS: 144 16:42:41 339.235516 19.6146 BFGS: 145 16:42:41 336.308944 19.4068 BFGS: 146 16:42:41 333.413367 19.2013 BFGS: 147 16:42:41 330.548436 18.9981 BFGS: 148 16:42:41 327.713811 18.7972 BFGS: 149 16:42:41 324.909155 18.5986 BFGS: 150 16:42:41 322.134136 18.4021 BFGS: 151 16:42:41 319.388430 18.2077 BFGS: 152 16:42:41 316.671715 18.0155 BFGS: 153 16:42:41 313.983676 17.8254 BFGS: 154 16:42:41 311.324004 17.6373 BFGS: 155 16:42:41 308.692392 17.4512 BFGS: 156 16:42:41 306.088540 17.2671 BFGS: 157 16:42:41 303.512152 17.0850 BFGS: 158 16:42:41 300.962937 16.9048 BFGS: 159 16:42:41 298.440607 16.7265 BFGS: 160 16:42:41 295.944881 16.5501 BFGS: 161 16:42:41 293.475479 16.3755 BFGS: 162 16:42:41 291.032130 16.2028 BFGS: 163 16:42:41 288.614561 16.0318 BFGS: 164 16:42:41 286.222509 15.8625 BFGS: 165 16:42:41 283.855711 15.6950 BFGS: 166 16:42:41 281.513910 15.5292 BFGS: 167 16:42:41 279.196852 15.3651 BFGS: 168 16:42:41 276.904228 15.2049 BFGS: 169 16:42:41 274.635110 15.0503 BFGS: 170 16:42:41 272.389069 14.8972 BFGS: 171 16:42:41 270.165873 14.7457 BFGS: 172 16:42:41 267.965291 14.5957 BFGS: 173 16:42:41 265.787099 14.4471 BFGS: 174 16:42:41 263.631075 14.3001 BFGS: 175 16:42:41 261.496998 14.1545 BFGS: 176 16:42:41 259.384652 14.0103 BFGS: 177 16:42:41 257.293826 13.8676 BFGS: 178 16:42:41 255.224308 13.7262 BFGS: 179 16:42:41 253.175893 13.5862 BFGS: 180 16:42:41 251.148376 13.4476 BFGS: 181 16:42:41 249.141556 13.3102 BFGS: 182 16:42:41 247.155235 13.1742 BFGS: 183 16:42:41 245.189218 13.0395 BFGS: 184 16:42:41 243.243312 12.9061 BFGS: 185 16:42:42 241.317328 12.7739 BFGS: 186 16:42:42 239.411077 12.6430 BFGS: 187 16:42:42 237.524375 12.5133 BFGS: 188 16:42:42 235.657041 12.3847 BFGS: 189 16:42:42 233.808894 12.2574 BFGS: 190 16:42:42 231.979757 12.1313 BFGS: 191 16:42:42 230.169455 12.0063 BFGS: 192 16:42:42 228.377817 11.8824 BFGS: 193 16:42:42 226.604671 11.7597 BFGS: 194 16:42:42 224.849851 11.6381 BFGS: 195 16:42:42 223.113190 11.5176 BFGS: 196 16:42:42 221.394525 11.3981 BFGS: 197 16:42:42 219.693695 11.2798 BFGS: 198 16:42:42 218.010541 11.1625 BFGS: 199 16:42:42 216.344905 11.0462 BFGS: 200 16:42:42 214.696634 10.9309 BFGS: 201 16:42:42 213.065574 10.8167 BFGS: 202 16:42:42 211.450800 10.7184 BFGS: 203 16:42:42 209.849837 10.6279 BFGS: 204 16:42:42 208.262399 10.5381 BFGS: 205 16:42:42 206.688362 10.4492 BFGS: 206 16:42:42 205.127604 10.3611 BFGS: 207 16:42:42 203.580005 10.2737 BFGS: 208 16:42:42 202.045446 10.1872 BFGS: 209 16:42:42 200.523810 10.1014 BFGS: 210 16:42:42 199.014980 10.0164 BFGS: 211 16:42:42 197.518844 9.9322 BFGS: 212 16:42:42 196.035288 9.8487 BFGS: 213 16:42:42 194.564201 9.7659 BFGS: 214 16:42:42 193.105474 9.6839 BFGS: 215 16:42:42 191.658998 9.6026 BFGS: 216 16:42:42 190.224667 9.5220 BFGS: 217 16:42:42 188.802375 9.4420 BFGS: 218 16:42:42 187.392018 9.3628 BFGS: 219 16:42:42 185.993493 9.2843 BFGS: 220 16:42:42 184.606698 9.2064 BFGS: 221 16:42:42 183.231535 9.1292 BFGS: 222 16:42:42 181.867903 9.0527 BFGS: 223 16:42:42 180.515705 8.9768 BFGS: 224 16:42:42 179.174845 8.9015 BFGS: 225 16:42:42 177.845228 8.8268 BFGS: 226 16:42:42 176.526759 8.7528 BFGS: 227 16:42:42 175.219346 8.6794 BFGS: 228 16:42:42 173.922896 8.6066 BFGS: 229 16:42:42 172.637321 8.5345 BFGS: 230 16:42:42 171.362529 8.4629 BFGS: 231 16:42:43 170.098433 8.3919 BFGS: 232 16:42:43 168.844945 8.3214 BFGS: 233 16:42:43 167.601979 8.2516 BFGS: 234 16:42:43 166.369450 8.1823 BFGS: 235 16:42:43 165.147274 8.1135 BFGS: 236 16:42:43 163.935367 8.0453 BFGS: 237 16:42:43 162.733648 7.9777 BFGS: 238 16:42:43 161.542035 7.9106 BFGS: 239 16:42:43 160.360448 7.8440 BFGS: 240 16:42:43 159.188807 7.7780 BFGS: 241 16:42:43 158.027035 7.7124 BFGS: 242 16:42:43 156.875054 7.6474 BFGS: 243 16:42:43 155.732787 7.5829 BFGS: 244 16:42:43 154.600159 7.5189 BFGS: 245 16:42:43 153.477094 7.4554 BFGS: 246 16:42:43 152.363520 7.3924 BFGS: 247 16:42:43 151.259362 7.3298 BFGS: 248 16:42:43 150.164549 7.2678 BFGS: 249 16:42:43 149.079010 7.2062 BFGS: 250 16:42:43 148.002673 7.1451 BFGS: 251 16:42:43 146.935468 7.0844 BFGS: 252 16:42:43 145.877328 7.0242 BFGS: 253 16:42:43 144.828182 6.9645 BFGS: 254 16:42:43 143.787965 6.9052 BFGS: 255 16:42:43 142.756609 6.8463 BFGS: 256 16:42:43 141.734048 6.7879 BFGS: 257 16:42:43 140.720217 6.7299 BFGS: 258 16:42:43 139.715051 6.6724 BFGS: 259 16:42:43 138.718487 6.6152 BFGS: 260 16:42:43 137.730460 6.5585 BFGS: 261 16:42:43 136.750910 6.5022 BFGS: 262 16:42:43 135.779773 6.4463 BFGS: 263 16:42:43 134.816989 6.3909 BFGS: 264 16:42:43 133.862497 6.3358 BFGS: 265 16:42:43 132.916238 6.2811 BFGS: 266 16:42:43 131.978152 6.2268 BFGS: 267 16:42:43 131.048180 6.1729 BFGS: 268 16:42:43 130.126264 6.1194 BFGS: 269 16:42:43 129.212348 6.0662 BFGS: 270 16:42:43 128.306374 6.0135 BFGS: 271 16:42:43 127.408287 5.9611 BFGS: 272 16:42:43 126.518030 5.9091 BFGS: 273 16:42:43 125.635548 5.8574 BFGS: 274 16:42:43 124.760788 5.8061 BFGS: 275 16:42:43 123.893695 5.7552 BFGS: 276 16:42:43 123.034216 5.7046 BFGS: 277 16:42:43 122.182298 5.6544 BFGS: 278 16:42:44 121.337888 5.6045 BFGS: 279 16:42:44 120.500936 5.5549 BFGS: 280 16:42:44 119.671389 5.5057 BFGS: 281 16:42:44 118.849198 5.4569 BFGS: 282 16:42:44 118.034311 5.4083 BFGS: 283 16:42:44 117.226679 5.3601 BFGS: 284 16:42:44 116.426254 5.3123 BFGS: 285 16:42:44 115.632986 5.2647 BFGS: 286 16:42:44 114.846827 5.2175 BFGS: 287 16:42:44 114.067729 5.1706 BFGS: 288 16:42:44 113.295645 5.1240 BFGS: 289 16:42:44 112.530528 5.0777 BFGS: 290 16:42:44 111.772332 5.0317 BFGS: 291 16:42:44 111.021011 4.9860 BFGS: 292 16:42:44 110.276519 4.9406 BFGS: 293 16:42:44 109.538811 4.8955 BFGS: 294 16:42:44 108.807843 4.8508 BFGS: 295 16:42:44 108.083570 4.8063 BFGS: 296 16:42:44 107.365949 4.7621 BFGS: 297 16:42:44 106.654918 4.7195 BFGS: 298 16:42:44 105.949682 4.6837 BFGS: 299 16:42:44 105.249807 4.6480 BFGS: 300 16:42:44 104.555257 4.6127 BFGS: 301 16:42:44 103.865997 4.5775 BFGS: 302 16:42:44 103.181991 4.5426 BFGS: 303 16:42:44 102.503206 4.5079 BFGS: 304 16:42:44 101.829606 4.4735 BFGS: 305 16:42:44 101.161158 4.4392 BFGS: 306 16:42:44 100.497828 4.4052 BFGS: 307 16:42:44 99.839583 4.3714 BFGS: 308 16:42:44 99.186390 4.3379 BFGS: 309 16:42:44 98.538216 4.3045 BFGS: 310 16:42:44 97.895029 4.2714 BFGS: 311 16:42:44 97.256797 4.2384 BFGS: 312 16:42:44 96.623488 4.2057 BFGS: 313 16:42:44 95.995071 4.1732 BFGS: 314 16:42:44 95.371514 4.1409 BFGS: 315 16:42:44 94.752787 4.1088 BFGS: 316 16:42:44 94.138859 4.0769 BFGS: 317 16:42:44 93.529699 4.0452 BFGS: 318 16:42:44 92.925278 4.0137 BFGS: 319 16:42:44 92.325566 3.9824 BFGS: 320 16:42:44 91.730534 3.9513 BFGS: 321 16:42:44 91.140152 3.9204 BFGS: 322 16:42:44 90.554391 3.8897 BFGS: 323 16:42:44 89.973222 3.8592 BFGS: 324 16:42:44 89.396618 3.8289 BFGS: 325 16:42:45 88.824550 3.7987 BFGS: 326 16:42:45 88.256990 3.7688 BFGS: 327 16:42:45 87.693911 3.7390 BFGS: 328 16:42:45 87.135284 3.7094 BFGS: 329 16:42:45 86.581084 3.6800 BFGS: 330 16:42:45 86.031282 3.6507 BFGS: 331 16:42:45 85.485852 3.6217 BFGS: 332 16:42:45 84.944769 3.5928 BFGS: 333 16:42:45 84.408004 3.5641 BFGS: 334 16:42:45 83.875534 3.5356 BFGS: 335 16:42:45 83.347331 3.5072 BFGS: 336 16:42:45 82.823370 3.4790 BFGS: 337 16:42:45 82.303626 3.4510 BFGS: 338 16:42:45 81.788074 3.4231 BFGS: 339 16:42:45 81.276688 3.3954 BFGS: 340 16:42:45 80.769445 3.3679 BFGS: 341 16:42:45 80.266319 3.3405 BFGS: 342 16:42:45 79.767287 3.3133 BFGS: 343 16:42:45 79.272324 3.2862 BFGS: 344 16:42:45 78.781406 3.2594 BFGS: 345 16:42:45 78.294511 3.2326 BFGS: 346 16:42:45 77.811613 3.2060 BFGS: 347 16:42:45 77.332691 3.1796 BFGS: 348 16:42:45 76.857720 3.1533 BFGS: 349 16:42:45 76.386679 3.1272 BFGS: 350 16:42:45 75.919544 3.1013 BFGS: 351 16:42:45 75.456293 3.0754 BFGS: 352 16:42:45 74.996903 3.0498 BFGS: 353 16:42:45 74.541353 3.0243 BFGS: 354 16:42:45 74.089621 2.9989 BFGS: 355 16:42:45 73.641684 2.9736 BFGS: 356 16:42:45 73.197521 2.9486 BFGS: 357 16:42:45 72.757111 2.9236 BFGS: 358 16:42:45 72.320432 2.8988 BFGS: 359 16:42:45 71.887464 2.8741 BFGS: 360 16:42:45 71.458185 2.8496 BFGS: 361 16:42:45 71.032575 2.8252 BFGS: 362 16:42:45 70.610613 2.8010 BFGS: 363 16:42:45 70.192278 2.7768 BFGS: 364 16:42:45 69.777551 2.7529 BFGS: 365 16:42:45 69.366412 2.7290 BFGS: 366 16:42:45 68.958839 2.7053 BFGS: 367 16:42:45 68.554814 2.6817 BFGS: 368 16:42:45 68.154318 2.6583 BFGS: 369 16:42:45 67.757329 2.6349 BFGS: 370 16:42:45 67.363767 2.6140 BFGS: 371 16:42:45 66.972927 2.5972 BFGS: 372 16:42:45 66.584608 2.5804 BFGS: 373 16:42:46 66.198797 2.5637 BFGS: 374 16:42:46 65.815479 2.5472 BFGS: 375 16:42:46 65.434641 2.5307 BFGS: 376 16:42:46 65.056267 2.5143 BFGS: 377 16:42:46 64.680346 2.4980 BFGS: 378 16:42:46 64.306862 2.4818 BFGS: 379 16:42:46 63.935802 2.4657 BFGS: 380 16:42:46 63.567154 2.4496 BFGS: 381 16:42:46 63.200903 2.4337 BFGS: 382 16:42:46 62.837037 2.4179 BFGS: 383 16:42:46 62.475542 2.4021 BFGS: 384 16:42:46 62.116406 2.3864 BFGS: 385 16:42:46 61.759615 2.3708 BFGS: 386 16:42:46 61.405157 2.3553 BFGS: 387 16:42:46 61.053018 2.3399 BFGS: 388 16:42:46 60.703187 2.3245 BFGS: 389 16:42:46 60.355651 2.3093 BFGS: 390 16:42:46 60.010398 2.2941 BFGS: 391 16:42:46 59.667414 2.2790 BFGS: 392 16:42:46 59.326689 2.2640 BFGS: 393 16:42:46 58.988209 2.2491 BFGS: 394 16:42:46 58.651963 2.2342 BFGS: 395 16:42:46 58.317939 2.2194 BFGS: 396 16:42:46 57.986126 2.2048 BFGS: 397 16:42:46 57.656510 2.1901 BFGS: 398 16:42:46 57.329081 2.1756 BFGS: 399 16:42:46 57.003828 2.1611 BFGS: 400 16:42:46 56.680738 2.1467 BFGS: 401 16:42:46 56.359800 2.1324 BFGS: 402 16:42:46 56.041003 2.1182 BFGS: 403 16:42:46 55.724336 2.1040 BFGS: 404 16:42:46 55.409787 2.0900 BFGS: 405 16:42:46 55.097346 2.0759 BFGS: 406 16:42:46 54.787001 2.0620 BFGS: 407 16:42:46 54.478742 2.0481 BFGS: 408 16:42:46 54.172558 2.0343 BFGS: 409 16:42:46 53.868438 2.0206 BFGS: 410 16:42:46 53.566372 2.0070 BFGS: 411 16:42:46 53.266348 1.9934 BFGS: 412 16:42:46 52.968357 1.9799 BFGS: 413 16:42:46 52.672388 1.9664 BFGS: 414 16:42:46 52.378430 1.9530 BFGS: 415 16:42:46 52.086474 1.9397 BFGS: 416 16:42:46 51.796508 1.9265 BFGS: 417 16:42:46 51.508524 1.9133 BFGS: 418 16:42:46 51.222511 1.9002 BFGS: 419 16:42:46 50.938459 1.8872 BFGS: 420 16:42:47 50.656358 1.8742 BFGS: 421 16:42:47 50.376198 1.8613 BFGS: 422 16:42:47 50.097970 1.8484 BFGS: 423 16:42:47 49.821664 1.8357 BFGS: 424 16:42:47 49.547269 1.8229 BFGS: 425 16:42:47 49.274778 1.8103 BFGS: 426 16:42:47 49.004180 1.7977 BFGS: 427 16:42:47 48.735465 1.7852 BFGS: 428 16:42:47 48.468625 1.7727 BFGS: 429 16:42:47 48.203649 1.7603 BFGS: 430 16:42:47 47.940530 1.7480 BFGS: 431 16:42:47 47.679257 1.7357 BFGS: 432 16:42:47 47.419822 1.7235 BFGS: 433 16:42:47 47.162216 1.7113 BFGS: 434 16:42:47 46.906429 1.6992 BFGS: 435 16:42:47 46.652453 1.6872 BFGS: 436 16:42:47 46.400278 1.6752 BFGS: 437 16:42:47 46.149897 1.6633 BFGS: 438 16:42:47 45.901300 1.6514 BFGS: 439 16:42:47 45.654478 1.6396 BFGS: 440 16:42:47 45.409424 1.6278 BFGS: 441 16:42:47 45.166128 1.6161 BFGS: 442 16:42:47 44.924582 1.6045 BFGS: 443 16:42:47 44.684777 1.5929 BFGS: 444 16:42:47 44.446706 1.5814 BFGS: 445 16:42:47 44.210359 1.5699 BFGS: 446 16:42:47 43.975729 1.5585 BFGS: 447 16:42:47 43.742807 1.5471 BFGS: 448 16:42:47 43.511586 1.5358 BFGS: 449 16:42:47 43.282056 1.5246 BFGS: 450 16:42:47 43.054211 1.5134 BFGS: 451 16:42:47 42.828042 1.5022 BFGS: 452 16:42:47 42.603540 1.4911 BFGS: 453 16:42:47 42.380699 1.4801 BFGS: 454 16:42:47 42.159510 1.4691 BFGS: 455 16:42:47 41.939966 1.4582 BFGS: 456 16:42:47 41.722058 1.4473 BFGS: 457 16:42:47 41.505780 1.4364 BFGS: 458 16:42:47 41.291123 1.4257 BFGS: 459 16:42:47 41.078080 1.4149 BFGS: 460 16:42:47 40.866643 1.4042 BFGS: 461 16:42:47 40.656806 1.3936 BFGS: 462 16:42:47 40.448559 1.3830 BFGS: 463 16:42:47 40.241897 1.3725 BFGS: 464 16:42:47 40.036811 1.3620 BFGS: 465 16:42:47 39.833294 1.3516 BFGS: 466 16:42:47 39.631340 1.3412 BFGS: 467 16:42:48 39.430941 1.3308 BFGS: 468 16:42:48 39.232089 1.3205 BFGS: 469 16:42:48 39.034778 1.3103 BFGS: 470 16:42:48 38.839000 1.3001 BFGS: 471 16:42:48 38.644749 1.2899 BFGS: 472 16:42:48 38.452018 1.2798 BFGS: 473 16:42:48 38.260799 1.2698 BFGS: 474 16:42:48 38.071085 1.2598 BFGS: 475 16:42:48 37.882871 1.2498 BFGS: 476 16:42:48 37.696148 1.2399 BFGS: 477 16:42:48 37.510748 1.2332 BFGS: 478 16:42:48 37.326161 1.2280 BFGS: 479 16:42:48 37.142350 1.2228 BFGS: 480 16:42:48 36.959310 1.2177 BFGS: 481 16:42:48 36.777038 1.2126 BFGS: 482 16:42:48 36.595530 1.2075 BFGS: 483 16:42:48 36.414783 1.2025 BFGS: 484 16:42:48 36.234793 1.1974 BFGS: 485 16:42:48 36.055557 1.1924 BFGS: 486 16:42:48 35.877071 1.1874 BFGS: 487 16:42:48 35.699332 1.1824 BFGS: 488 16:42:48 35.522336 1.1775 BFGS: 489 16:42:48 35.346080 1.1726 BFGS: 490 16:42:48 35.170561 1.1677 BFGS: 491 16:42:48 34.995775 1.1628 BFGS: 492 16:42:48 34.821718 1.1579 BFGS: 493 16:42:48 34.648388 1.1531 BFGS: 494 16:42:48 34.475782 1.1483 BFGS: 495 16:42:48 34.303895 1.1435 BFGS: 496 16:42:48 34.132726 1.1387 BFGS: 497 16:42:48 33.962269 1.1340 BFGS: 498 16:42:48 33.792523 1.1293 BFGS: 499 16:42:48 33.623485 1.1246 BFGS: 500 16:42:48 33.455150 1.1199 BFGS: 501 16:42:48 33.287516 1.1152 BFGS: 502 16:42:48 33.120579 1.1106 BFGS: 503 16:42:48 32.954338 1.1060 BFGS: 504 16:42:48 32.788788 1.1014 BFGS: 505 16:42:48 32.623926 1.0968 BFGS: 506 16:42:48 32.459749 1.0922 BFGS: 507 16:42:48 32.296255 1.0877 BFGS: 508 16:42:48 32.133441 1.0832 BFGS: 509 16:42:48 31.971303 1.0787 BFGS: 510 16:42:48 31.809838 1.0742 BFGS: 511 16:42:48 31.649044 1.0697 BFGS: 512 16:42:48 31.488917 1.0653 BFGS: 513 16:42:48 31.329455 1.0609 BFGS: 514 16:42:48 31.170655 1.0565 BFGS: 515 16:42:49 31.012513 1.0521 BFGS: 516 16:42:49 30.855028 1.0477 BFGS: 517 16:42:49 30.698195 1.0434 BFGS: 518 16:42:49 30.542014 1.0391 BFGS: 519 16:42:49 30.386479 1.0347 BFGS: 520 16:42:49 30.231590 1.0305 BFGS: 521 16:42:49 30.077342 1.0262 BFGS: 522 16:42:49 29.923734 1.0219 BFGS: 523 16:42:49 29.770762 1.0177 BFGS: 524 16:42:49 29.618424 1.0135 BFGS: 525 16:42:49 29.466717 1.0093 BFGS: 526 16:42:49 29.315639 1.0051 BFGS: 527 16:42:49 29.165186 1.0009 BFGS: 528 16:42:49 29.015357 0.9968 BFGS: 529 16:42:49 28.866148 0.9927 BFGS: 530 16:42:49 28.717557 0.9886 BFGS: 531 16:42:49 28.569581 0.9845 BFGS: 532 16:42:49 28.422217 0.9804 BFGS: 533 16:42:49 28.275464 0.9763 BFGS: 534 16:42:49 28.129318 0.9723 BFGS: 535 16:42:49 27.983778 0.9683 BFGS: 536 16:42:49 27.838839 0.9643 BFGS: 537 16:42:49 27.694501 0.9603 BFGS: 538 16:42:49 27.550760 0.9563 BFGS: 539 16:42:49 27.407614 0.9523 BFGS: 540 16:42:49 27.265061 0.9484 BFGS: 541 16:42:49 27.123097 0.9445 BFGS: 542 16:42:49 26.981722 0.9406 BFGS: 543 16:42:49 26.840931 0.9367 BFGS: 544 16:42:49 26.700723 0.9328 BFGS: 545 16:42:49 26.561096 0.9289 BFGS: 546 16:42:49 26.422046 0.9251 BFGS: 547 16:42:49 26.283573 0.9212 BFGS: 548 16:42:49 26.145672 0.9174 BFGS: 549 16:42:49 26.008343 0.9136 BFGS: 550 16:42:49 25.871582 0.9098 BFGS: 551 16:42:49 25.735387 0.9061 BFGS: 552 16:42:49 25.599756 0.9023 BFGS: 553 16:42:49 25.464687 0.8986 BFGS: 554 16:42:49 25.330178 0.8949 BFGS: 555 16:42:49 25.196226 0.8912 BFGS: 556 16:42:49 25.062828 0.8875 BFGS: 557 16:42:49 24.929984 0.8838 BFGS: 558 16:42:49 24.797689 0.8801 BFGS: 559 16:42:49 24.665943 0.8765 BFGS: 560 16:42:49 24.534743 0.8729 BFGS: 561 16:42:49 24.404087 0.8692 BFGS: 562 16:42:50 24.273973 0.8656 BFGS: 563 16:42:50 24.144398 0.8620 BFGS: 564 16:42:50 24.015361 0.8585 BFGS: 565 16:42:50 23.886859 0.8549 BFGS: 566 16:42:50 23.758890 0.8514 BFGS: 567 16:42:50 23.631452 0.8478 BFGS: 568 16:42:50 23.504543 0.8443 BFGS: 569 16:42:50 23.378161 0.8408 BFGS: 570 16:42:50 23.252303 0.8373 BFGS: 571 16:42:50 23.126968 0.8338 BFGS: 572 16:42:50 23.002154 0.8304 BFGS: 573 16:42:50 22.877859 0.8269 BFGS: 574 16:42:50 22.754080 0.8235 BFGS: 575 16:42:50 22.630815 0.8201 BFGS: 576 16:42:50 22.508063 0.8166 BFGS: 577 16:42:50 22.385822 0.8132 BFGS: 578 16:42:50 22.264089 0.8099 BFGS: 579 16:42:50 22.142863 0.8065 BFGS: 580 16:42:50 22.022141 0.8031 BFGS: 581 16:42:50 21.901922 0.7998 BFGS: 582 16:42:50 21.782204 0.7965 BFGS: 583 16:42:50 21.662984 0.7931 BFGS: 584 16:42:50 21.544262 0.7898 BFGS: 585 16:42:50 21.426034 0.7865 BFGS: 586 16:42:50 21.308299 0.7833 BFGS: 587 16:42:50 21.191055 0.7800 BFGS: 588 16:42:50 21.074301 0.7767 BFGS: 589 16:42:50 20.958034 0.7735 BFGS: 590 16:42:50 20.842252 0.7703 BFGS: 591 16:42:50 20.726954 0.7670 BFGS: 592 16:42:50 20.612138 0.7638 BFGS: 593 16:42:50 20.497802 0.7606 BFGS: 594 16:42:50 20.383944 0.7575 BFGS: 595 16:42:50 20.270562 0.7543 BFGS: 596 16:42:50 20.157655 0.7511 BFGS: 597 16:42:50 20.045221 0.7480 BFGS: 598 16:42:50 19.933257 0.7449 BFGS: 599 16:42:50 19.821763 0.7417 BFGS: 600 16:42:50 19.710736 0.7386 BFGS: 601 16:42:50 19.600175 0.7355 BFGS: 602 16:42:50 19.490078 0.7324 BFGS: 603 16:42:50 19.380443 0.7294 BFGS: 604 16:42:50 19.271268 0.7263 BFGS: 605 16:42:50 19.162552 0.7232 BFGS: 606 16:42:50 19.054293 0.7202 BFGS: 607 16:42:50 18.946489 0.7172 BFGS: 608 16:42:50 18.839138 0.7142 BFGS: 609 16:42:51 18.732240 0.7112 BFGS: 610 16:42:51 18.625792 0.7082 BFGS: 611 16:42:51 18.519792 0.7052 BFGS: 612 16:42:51 18.414240 0.7022 BFGS: 613 16:42:51 18.309132 0.6992 BFGS: 614 16:42:51 18.204468 0.6963 BFGS: 615 16:42:51 18.100246 0.6933 BFGS: 616 16:42:51 17.996465 0.6904 BFGS: 617 16:42:51 17.893122 0.6875 BFGS: 618 16:42:51 17.790216 0.6846 BFGS: 619 16:42:51 17.687745 0.6817 BFGS: 620 16:42:51 17.585709 0.6788 BFGS: 621 16:42:51 17.484105 0.6759 BFGS: 622 16:42:51 17.382931 0.6731 BFGS: 623 16:42:51 17.282187 0.6702 BFGS: 624 16:42:51 17.181870 0.6674 BFGS: 625 16:42:51 17.081979 0.6645 BFGS: 626 16:42:51 16.982513 0.6617 BFGS: 627 16:42:51 16.883470 0.6589 BFGS: 628 16:42:51 16.784848 0.6561 BFGS: 629 16:42:51 16.686646 0.6533 BFGS: 630 16:42:51 16.588862 0.6505 BFGS: 631 16:42:51 16.491495 0.6477 BFGS: 632 16:42:51 16.394544 0.6450 BFGS: 633 16:42:51 16.298006 0.6422 BFGS: 634 16:42:51 16.201881 0.6395 BFGS: 635 16:42:51 16.106166 0.6367 BFGS: 636 16:42:51 16.010861 0.6340 BFGS: 637 16:42:51 15.915964 0.6313 BFGS: 638 16:42:51 15.821474 0.6286 BFGS: 639 16:42:51 15.727388 0.6259 BFGS: 640 16:42:51 15.633706 0.6232 BFGS: 641 16:42:51 15.540426 0.6205 BFGS: 642 16:42:51 15.447547 0.6179 BFGS: 643 16:42:51 15.355067 0.6152 BFGS: 644 16:42:51 15.262985 0.6126 BFGS: 645 16:42:51 15.171300 0.6099 BFGS: 646 16:42:51 15.080009 0.6073 BFGS: 647 16:42:51 14.989112 0.6047 BFGS: 648 16:42:51 14.898608 0.6021 BFGS: 649 16:42:51 14.808494 0.5995 BFGS: 650 16:42:51 14.718770 0.5969 BFGS: 651 16:42:51 14.629434 0.5943 BFGS: 652 16:42:51 14.540485 0.5917 BFGS: 653 16:42:51 14.451921 0.5891 BFGS: 654 16:42:51 14.363741 0.5866 BFGS: 655 16:42:51 14.275944 0.5840 BFGS: 656 16:42:51 14.188528 0.5815 BFGS: 657 16:42:52 14.101492 0.5790 BFGS: 658 16:42:52 14.014835 0.5765 BFGS: 659 16:42:52 13.928555 0.5739 BFGS: 660 16:42:52 13.842652 0.5714 BFGS: 661 16:42:52 13.757123 0.5689 BFGS: 662 16:42:52 13.671967 0.5665 BFGS: 663 16:42:52 13.587184 0.5640 BFGS: 664 16:42:52 13.502772 0.5615 BFGS: 665 16:42:52 13.418729 0.5591 BFGS: 666 16:42:52 13.335055 0.5566 BFGS: 667 16:42:52 13.251747 0.5542 BFGS: 668 16:42:52 13.168806 0.5517 BFGS: 669 16:42:52 13.086229 0.5493 BFGS: 670 16:42:52 13.004015 0.5469 BFGS: 671 16:42:52 12.922163 0.5445 BFGS: 672 16:42:52 12.840672 0.5421 BFGS: 673 16:42:52 12.759541 0.5397 BFGS: 674 16:42:52 12.678767 0.5373 BFGS: 675 16:42:52 12.598351 0.5349 BFGS: 676 16:42:52 12.518291 0.5326 BFGS: 677 16:42:52 12.438586 0.5302 BFGS: 678 16:42:52 12.359233 0.5278 BFGS: 679 16:42:52 12.280233 0.5255 BFGS: 680 16:42:52 12.201585 0.5232 BFGS: 681 16:42:52 12.123286 0.5208 BFGS: 682 16:42:52 12.045335 0.5185 BFGS: 683 16:42:52 11.967732 0.5162 BFGS: 684 16:42:52 11.890476 0.5139 BFGS: 685 16:42:52 11.813564 0.5116 BFGS: 686 16:42:52 11.736997 0.5093 BFGS: 687 16:42:52 11.660772 0.5070 BFGS: 688 16:42:52 11.584889 0.5048 BFGS: 689 16:42:52 11.509346 0.5025 BFGS: 690 16:42:52 11.434143 0.5002 BFGS: 691 16:42:52 11.359278 0.4980 BFGS: 692 16:42:52 11.284750 0.4957 BFGS: 693 16:42:52 11.210558 0.4935 BFGS: 694 16:42:52 11.136701 0.4913 BFGS: 695 16:42:52 11.063177 0.4890 BFGS: 696 16:42:52 10.989986 0.4868 BFGS: 697 16:42:52 10.917127 0.4846 BFGS: 698 16:42:52 10.844597 0.4824 BFGS: 699 16:42:52 10.772398 0.4802 BFGS: 700 16:42:52 10.700526 0.4781 BFGS: 701 16:42:52 10.628981 0.4759 BFGS: 702 16:42:52 10.557763 0.4737 BFGS: 703 16:42:52 10.486869 0.4715 BFGS: 704 16:42:53 10.416299 0.4694 BFGS: 705 16:42:53 10.346052 0.4672 BFGS: 706 16:42:53 10.276127 0.4651 BFGS: 707 16:42:53 10.206522 0.4630 BFGS: 708 16:42:53 10.137237 0.4608 BFGS: 709 16:42:53 10.068271 0.4587 BFGS: 710 16:42:53 9.999621 0.4566 BFGS: 711 16:42:53 9.931289 0.4545 BFGS: 712 16:42:53 9.863271 0.4524 BFGS: 713 16:42:53 9.795569 0.4503 BFGS: 714 16:42:53 9.728179 0.4482 BFGS: 715 16:42:53 9.661102 0.4461 BFGS: 716 16:42:53 9.594336 0.4441 BFGS: 717 16:42:53 9.527880 0.4420 BFGS: 718 16:42:53 9.461733 0.4399 BFGS: 719 16:42:53 9.395895 0.4379 BFGS: 720 16:42:53 9.330364 0.4359 BFGS: 721 16:42:53 9.265140 0.4338 BFGS: 722 16:42:53 9.200220 0.4318 BFGS: 723 16:42:53 9.135605 0.4298 BFGS: 724 16:42:53 9.071293 0.4277 BFGS: 725 16:42:53 9.007283 0.4257 BFGS: 726 16:42:53 8.943575 0.4237 BFGS: 727 16:42:53 8.880167 0.4217 BFGS: 728 16:42:53 8.817058 0.4197 BFGS: 729 16:42:53 8.754248 0.4177 BFGS: 730 16:42:53 8.691735 0.4158 BFGS: 731 16:42:53 8.629519 0.4138 BFGS: 732 16:42:53 8.567598 0.4118 BFGS: 733 16:42:53 8.505972 0.4099 BFGS: 734 16:42:53 8.444639 0.4079 BFGS: 735 16:42:53 8.383599 0.4060 BFGS: 736 16:42:53 8.322851 0.4040 BFGS: 737 16:42:53 8.262394 0.4021 BFGS: 738 16:42:53 8.202227 0.4002 BFGS: 739 16:42:53 8.142348 0.3982 BFGS: 740 16:42:53 8.082758 0.3963 BFGS: 741 16:42:53 8.023454 0.3944 BFGS: 742 16:42:53 7.964437 0.3925 BFGS: 743 16:42:53 7.905705 0.3906 BFGS: 744 16:42:53 7.847258 0.3887 BFGS: 745 16:42:53 7.789094 0.3868 BFGS: 746 16:42:53 7.731213 0.3849 BFGS: 747 16:42:53 7.673613 0.3831 BFGS: 748 16:42:53 7.616294 0.3812 BFGS: 749 16:42:53 7.559255 0.3793 BFGS: 750 16:42:53 7.502495 0.3775 BFGS: 751 16:42:53 7.446014 0.3756 BFGS: 752 16:42:54 7.389809 0.3738 BFGS: 753 16:42:54 7.333881 0.3719 BFGS: 754 16:42:54 7.278229 0.3701 BFGS: 755 16:42:54 7.222851 0.3683 BFGS: 756 16:42:54 7.167746 0.3665 BFGS: 757 16:42:54 7.112915 0.3646 BFGS: 758 16:42:54 7.058356 0.3628 BFGS: 759 16:42:54 7.004068 0.3610 BFGS: 760 16:42:54 6.950051 0.3592 BFGS: 761 16:42:54 6.896303 0.3574 BFGS: 762 16:42:54 6.842824 0.3556 BFGS: 763 16:42:54 6.789612 0.3539 BFGS: 764 16:42:54 6.736668 0.3521 BFGS: 765 16:42:54 6.683989 0.3503 BFGS: 766 16:42:54 6.631577 0.3485 BFGS: 767 16:42:54 6.579428 0.3468 BFGS: 768 16:42:54 6.527543 0.3450 BFGS: 769 16:42:54 6.475922 0.3433 BFGS: 770 16:42:54 6.424562 0.3415 BFGS: 771 16:42:54 6.373464 0.3398 BFGS: 772 16:42:54 6.322626 0.3381 BFGS: 773 16:42:54 6.272047 0.3363 BFGS: 774 16:42:54 6.221728 0.3346 BFGS: 775 16:42:54 6.171666 0.3329 BFGS: 776 16:42:54 6.121862 0.3312 BFGS: 777 16:42:54 6.072314 0.3295 BFGS: 778 16:42:54 6.023022 0.3278 BFGS: 779 16:42:54 5.973985 0.3261 BFGS: 780 16:42:54 5.925202 0.3244 BFGS: 781 16:42:54 5.876672 0.3227 BFGS: 782 16:42:54 5.828395 0.3210 BFGS: 783 16:42:54 5.780370 0.3193 BFGS: 784 16:42:54 5.732595 0.3177 BFGS: 785 16:42:54 5.685071 0.3160 BFGS: 786 16:42:54 5.637796 0.3143 BFGS: 787 16:42:54 5.590770 0.3127 BFGS: 788 16:42:54 5.543992 0.3110 BFGS: 789 16:42:54 5.497461 0.3094 BFGS: 790 16:42:54 5.451176 0.3077 BFGS: 791 16:42:54 5.405137 0.3061 BFGS: 792 16:42:54 5.359344 0.3045 BFGS: 793 16:42:54 5.313794 0.3029 BFGS: 794 16:42:54 5.268488 0.3012 BFGS: 795 16:42:54 5.223424 0.2996 BFGS: 796 16:42:54 5.178602 0.2980 BFGS: 797 16:42:54 5.134022 0.2964 BFGS: 798 16:42:54 5.089682 0.2948 BFGS: 799 16:42:55 5.045582 0.2932 BFGS: 800 16:42:55 5.001721 0.2916 BFGS: 801 16:42:55 4.958099 0.2900 BFGS: 802 16:42:55 4.914714 0.2884 BFGS: 803 16:42:55 4.871565 0.2869 BFGS: 804 16:42:55 4.828654 0.2853 BFGS: 805 16:42:55 4.785977 0.2837 BFGS: 806 16:42:55 4.743536 0.2822 BFGS: 807 16:42:55 4.701328 0.2806 BFGS: 808 16:42:55 4.659354 0.2791 BFGS: 809 16:42:55 4.617612 0.2775 BFGS: 810 16:42:55 4.576103 0.2760 BFGS: 811 16:42:55 4.534824 0.2744 BFGS: 812 16:42:55 4.493777 0.2729 BFGS: 813 16:42:55 4.452959 0.2714 BFGS: 814 16:42:55 4.412370 0.2698 BFGS: 815 16:42:55 4.372010 0.2683 BFGS: 816 16:42:55 4.331878 0.2668 BFGS: 817 16:42:55 4.291973 0.2653 BFGS: 818 16:42:55 4.252295 0.2638 BFGS: 819 16:42:55 4.212842 0.2623 BFGS: 820 16:42:55 4.173615 0.2608 BFGS: 821 16:42:55 4.134612 0.2593 BFGS: 822 16:42:55 4.095832 0.2578 BFGS: 823 16:42:55 4.057276 0.2563 BFGS: 824 16:42:55 4.018943 0.2548 BFGS: 825 16:42:55 3.980831 0.2533 BFGS: 826 16:42:55 3.942941 0.2519 BFGS: 827 16:42:55 3.905271 0.2504 BFGS: 828 16:42:55 3.867820 0.2489 BFGS: 829 16:42:55 3.830590 0.2475 BFGS: 830 16:42:55 3.793577 0.2460 BFGS: 831 16:42:55 3.756783 0.2446 BFGS: 832 16:42:55 3.720206 0.2431 BFGS: 833 16:42:55 3.683846 0.2417 BFGS: 834 16:42:55 3.647701 0.2402 BFGS: 835 16:42:55 3.611772 0.2388 BFGS: 836 16:42:55 3.576058 0.2374 BFGS: 837 16:42:55 3.540558 0.2360 BFGS: 838 16:42:55 3.505272 0.2345 BFGS: 839 16:42:55 3.470198 0.2331 BFGS: 840 16:42:55 3.435337 0.2317 BFGS: 841 16:42:55 3.400687 0.2303 BFGS: 842 16:42:55 3.366249 0.2289 BFGS: 843 16:42:55 3.332020 0.2275 BFGS: 844 16:42:55 3.298002 0.2261 BFGS: 845 16:42:55 3.264193 0.2247 BFGS: 846 16:42:55 3.230592 0.2233 BFGS: 847 16:42:56 3.197199 0.2219 BFGS: 848 16:42:56 3.164014 0.2205 BFGS: 849 16:42:56 3.131035 0.2192 BFGS: 850 16:42:56 3.098263 0.2178 BFGS: 851 16:42:56 3.065696 0.2164 BFGS: 852 16:42:56 3.033335 0.2151 BFGS: 853 16:42:56 3.001177 0.2137 BFGS: 854 16:42:56 2.969224 0.2123 BFGS: 855 16:42:56 2.937473 0.2110 BFGS: 856 16:42:56 2.905925 0.2096 BFGS: 857 16:42:56 2.874580 0.2083 BFGS: 858 16:42:56 2.843436 0.2070 BFGS: 859 16:42:56 2.812492 0.2056 BFGS: 860 16:42:56 2.781749 0.2043 BFGS: 861 16:42:56 2.751206 0.2030 BFGS: 862 16:42:56 2.720862 0.2016 BFGS: 863 16:42:56 2.690716 0.2003 BFGS: 864 16:42:56 2.660769 0.1990 BFGS: 865 16:42:56 2.631018 0.1977 BFGS: 866 16:42:56 2.601465 0.1964 BFGS: 867 16:42:56 2.572108 0.1951 BFGS: 868 16:42:56 2.542947 0.1938 BFGS: 869 16:42:56 2.513981 0.1925 BFGS: 870 16:42:56 2.485210 0.1912 BFGS: 871 16:42:56 2.456633 0.1899 BFGS: 872 16:42:56 2.428249 0.1886 BFGS: 873 16:42:56 2.400058 0.1873 BFGS: 874 16:42:56 2.372060 0.1860 BFGS: 875 16:42:56 2.344254 0.1847 BFGS: 876 16:42:56 2.316639 0.1835 BFGS: 877 16:42:56 2.289215 0.1822 BFGS: 878 16:42:56 2.261981 0.1809 BFGS: 879 16:42:56 2.234936 0.1797 BFGS: 880 16:42:56 2.208081 0.1784 BFGS: 881 16:42:56 2.181415 0.1771 BFGS: 882 16:42:56 2.154937 0.1759 BFGS: 883 16:42:56 2.128646 0.1746 BFGS: 884 16:42:56 2.102543 0.1734 BFGS: 885 16:42:56 2.076625 0.1722 BFGS: 886 16:42:56 2.050894 0.1709 BFGS: 887 16:42:56 2.025349 0.1697 BFGS: 888 16:42:56 1.999988 0.1685 BFGS: 889 16:42:56 1.974812 0.1672 BFGS: 890 16:42:56 1.949820 0.1660 BFGS: 891 16:42:56 1.925011 0.1648 BFGS: 892 16:42:56 1.900385 0.1636 BFGS: 893 16:42:56 1.875941 0.1624 BFGS: 894 16:42:57 1.851679 0.1611 BFGS: 895 16:42:57 1.827599 0.1599 BFGS: 896 16:42:57 1.803700 0.1587 BFGS: 897 16:42:57 1.779980 0.1575 BFGS: 898 16:42:57 1.756441 0.1563 BFGS: 899 16:42:57 1.733081 0.1551 BFGS: 900 16:42:57 1.709900 0.1539 BFGS: 901 16:42:57 1.686897 0.1528 BFGS: 902 16:42:57 1.664072 0.1516 BFGS: 903 16:42:57 1.641424 0.1504 BFGS: 904 16:42:57 1.618953 0.1492 BFGS: 905 16:42:57 1.596659 0.1480 BFGS: 906 16:42:57 1.574540 0.1469 BFGS: 907 16:42:57 1.552597 0.1457 BFGS: 908 16:42:57 1.530829 0.1445 BFGS: 909 16:42:57 1.509235 0.1434 BFGS: 910 16:42:57 1.487815 0.1422 BFGS: 911 16:42:57 1.466569 0.1411 BFGS: 912 16:42:57 1.445495 0.1399 BFGS: 913 16:42:57 1.424594 0.1388 BFGS: 914 16:42:57 1.403865 0.1376 BFGS: 915 16:42:57 1.383308 0.1365 BFGS: 916 16:42:57 1.362921 0.1353 BFGS: 917 16:42:57 1.342705 0.1342 BFGS: 918 16:42:57 1.322660 0.1331 BFGS: 919 16:42:57 1.302783 0.1319 BFGS: 920 16:42:57 1.283077 0.1308 BFGS: 921 16:42:57 1.263538 0.1297 BFGS: 922 16:42:57 1.244169 0.1286 BFGS: 923 16:42:57 1.224967 0.1275 BFGS: 924 16:42:57 1.205932 0.1263 BFGS: 925 16:42:57 1.187064 0.1252 BFGS: 926 16:42:57 1.168363 0.1241 BFGS: 927 16:42:57 1.149827 0.1230 BFGS: 928 16:42:57 1.131457 0.1219 BFGS: 929 16:42:57 1.113252 0.1208 BFGS: 930 16:42:57 1.095212 0.1197 BFGS: 931 16:42:57 1.077336 0.1186 BFGS: 932 16:42:57 1.059623 0.1175 BFGS: 933 16:42:57 1.042074 0.1165 BFGS: 934 16:42:57 1.024688 0.1154 BFGS: 935 16:42:57 1.007464 0.1143 BFGS: 936 16:42:57 0.990402 0.1132 BFGS: 937 16:42:57 0.973502 0.1121 BFGS: 938 16:42:57 0.956762 0.1111 BFGS: 939 16:42:57 0.940183 0.1100 BFGS: 940 16:42:57 0.923765 0.1089 BFGS: 941 16:42:57 0.907506 0.1079 BFGS: 942 16:42:58 0.891406 0.1068 BFGS: 943 16:42:58 0.875466 0.1057 BFGS: 944 16:42:58 0.859683 0.1047 BFGS: 945 16:42:58 0.844059 0.1036 BFGS: 946 16:42:58 0.828593 0.1026 BFGS: 947 16:42:58 0.813283 0.1015 BFGS: 948 16:42:58 0.798131 0.1005 BFGS: 949 16:42:58 0.783134 0.0995 BFGS: 950 16:42:58 0.768294 0.0984 BFGS: 951 16:42:58 0.753609 0.0974 BFGS: 952 16:42:58 0.739079 0.0963 BFGS: 953 16:42:58 0.724704 0.0953 BFGS: 954 16:42:58 0.710483 0.0943 BFGS: 955 16:42:58 0.696416 0.0933 BFGS: 956 16:42:58 0.682502 0.0922 BFGS: 957 16:42:58 0.668741 0.0912 BFGS: 958 16:42:58 0.655133 0.0902 BFGS: 959 16:42:58 0.641677 0.0892 BFGS: 960 16:42:58 0.628373 0.0882 BFGS: 961 16:42:58 0.615220 0.0872 BFGS: 962 16:42:58 0.602219 0.0862 BFGS: 963 16:42:58 0.589367 0.0852 BFGS: 964 16:42:58 0.576666 0.0842 BFGS: 965 16:42:58 0.564115 0.0832 BFGS: 966 16:42:58 0.551713 0.0822 BFGS: 967 16:42:58 0.539460 0.0812 BFGS: 968 16:42:58 0.527355 0.0802 BFGS: 969 16:42:58 0.515399 0.0792 BFGS: 970 16:42:58 0.503591 0.0782 BFGS: 971 16:42:58 0.491930 0.0773 BFGS: 972 16:42:58 0.480415 0.0763 BFGS: 973 16:42:58 0.469048 0.0753 BFGS: 974 16:42:58 0.457826 0.0743 BFGS: 975 16:42:58 0.446751 0.0734 BFGS: 976 16:42:58 0.435821 0.0724 BFGS: 977 16:42:58 0.425036 0.0714 BFGS: 978 16:42:58 0.414396 0.0705 BFGS: 979 16:42:58 0.403900 0.0695 BFGS: 980 16:42:58 0.393547 0.0685 BFGS: 981 16:42:58 0.383339 0.0676 BFGS: 982 16:42:58 0.373273 0.0666 BFGS: 983 16:42:58 0.363351 0.0657 BFGS: 984 16:42:58 0.353570 0.0647 BFGS: 985 16:42:58 0.343932 0.0638 BFGS: 986 16:42:58 0.334435 0.0628 BFGS: 987 16:42:58 0.325080 0.0619 BFGS: 988 16:42:58 0.315866 0.0610 BFGS: 989 16:42:59 0.306792 0.0600 BFGS: 990 16:42:59 0.297858 0.0591 BFGS: 991 16:42:59 0.289064 0.0582 BFGS: 992 16:42:59 0.280409 0.0572 BFGS: 993 16:42:59 0.271894 0.0563 BFGS: 994 16:42:59 0.263517 0.0554 BFGS: 995 16:42:59 0.255279 0.0545 BFGS: 996 16:42:59 0.247178 0.0535 BFGS: 997 16:42:59 0.239215 0.0526 BFGS: 998 16:42:59 0.231390 0.0517 BFGS: 999 16:42:59 0.223701 0.0508 BFGS: 1000 16:42:59 0.216149 0.0499 BFGS: 1001 16:42:59 0.208733 0.0490 BFGS: 1002 16:42:59 0.201453 0.0481 BFGS: 1003 16:42:59 0.194308 0.0472 BFGS: 1004 16:42:59 0.187298 0.0463 BFGS: 1005 16:42:59 0.180423 0.0454 BFGS: 1006 16:42:59 0.173683 0.0445 BFGS: 1007 16:42:59 0.167077 0.0436 BFGS: 1008 16:42:59 0.160604 0.0427 BFGS: 1009 16:42:59 0.154265 0.0418 BFGS: 1010 16:42:59 0.148059 0.0409 BFGS: 1011 16:42:59 0.141985 0.0400 BFGS: 1012 16:42:59 0.136044 0.0392 BFGS: 1013 16:42:59 0.130235 0.0383 BFGS: 1014 16:42:59 0.124557 0.0374 BFGS: 1015 16:42:59 0.119011 0.0365 BFGS: 1016 16:42:59 0.113596 0.0357 BFGS: 1017 16:42:59 0.108311 0.0348 BFGS: 1018 16:42:59 0.103157 0.0339 BFGS: 1019 16:42:59 0.098133 0.0331 BFGS: 1020 16:42:59 0.093238 0.0322 BFGS: 1021 16:42:59 0.088473 0.0313 BFGS: 1022 16:42:59 0.083836 0.0305 BFGS: 1023 16:42:59 0.079329 0.0296 BFGS: 1024 16:42:59 0.074949 0.0288 BFGS: 1025 16:42:59 0.070698 0.0279 BFGS: 1026 16:42:59 0.066574 0.0271 BFGS: 1027 16:42:59 0.062577 0.0262 BFGS: 1028 16:42:59 0.058708 0.0254 BFGS: 1029 16:42:59 0.054965 0.0245 BFGS: 1030 16:42:59 0.051348 0.0237 BFGS: 1031 16:42:59 0.047858 0.0229 BFGS: 1032 16:42:59 0.044493 0.0220 BFGS: 1033 16:42:59 0.041253 0.0212 BFGS: 1034 16:42:59 0.038139 0.0203 BFGS: 1035 16:42:59 0.035149 0.0195 BFGS: 1036 16:43:00 0.032284 0.0187 BFGS: 1037 16:43:00 0.029543 0.0179 BFGS: 1038 16:43:00 0.026926 0.0170 BFGS: 1039 16:43:00 0.024432 0.0162 BFGS: 1040 16:43:00 0.022061 0.0154 BFGS: 1041 16:43:00 0.019813 0.0146 BFGS: 1042 16:43:00 0.017688 0.0138 BFGS: 1043 16:43:00 0.015684 0.0129 BFGS: 1044 16:43:00 0.013803 0.0121 BFGS: 1045 16:43:00 0.012043 0.0113 BFGS: 1046 16:43:00 0.010405 0.0105 BFGS: 1047 16:43:00 0.008888 0.0097 BFGS: 1048 16:43:00 0.007491 0.0089 BFGS: 1049 16:43:00 0.006214 0.0081 BFGS: 1050 16:43:00 0.005058 0.0073 BFGS: 1051 16:43:00 0.004022 0.0065 BFGS: 1052 16:43:00 0.003104 0.0057 BFGS: 1053 16:43:00 0.002306 0.0049 BFGS: 1054 16:43:00 0.001627 0.0041 BFGS: 1055 16:43:00 0.001067 0.0033 BFGS: 1056 16:43:00 0.000624 0.0026 BFGS: 1057 16:43:00 0.000300 0.0018 BFGS: 1058 16:43:00 0.000093 0.0010 BFGS: 1059 16:43:00 0.000004 0.0002 BFGS: 1060 16:43:00 0.000000 0.0000 BFGS: 1061 16:43:00 0.000000 0.0000 Minimization converged after 1061 steps. Maximum force component: 5.551941662414026e-31 eV/Angstrom Maximum stress component: 8.283939649768208e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[20.788939364798782, 1.5393288149400398e-31, 4.672359035287231e-33], [8.056303707752245e-33, 20.788939364798782, 9.648031129673482e-17], [-4.575415997409655e-32, 9.648031129673464e-17, 20.788939364798782]]) forces = [[ 8.54144871e-32 7.47376762e-32 4.27072436e-32] [ 4.27072436e-32 -2.98950705e-31 1.06768109e-32] [-1.06768109e-31 -1.06768109e-31 -5.55194166e-31] [-2.13536218e-32 5.33840544e-32 -2.13536218e-32] [-1.33460136e-31 1.65490569e-31 -1.46806150e-31] [-2.13536218e-32 2.45566650e-31 5.33840544e-32] [ 4.92141197e-64 -6.40608653e-32 -2.34889840e-31] [ 8.00760817e-32 2.97302913e-49 6.40608653e-32] [-1.17444920e-31 2.45566650e-31 -1.49475352e-31] [ 6.40608653e-32 4.27072436e-32 3.20304327e-32] [-1.06768109e-31 -2.56243461e-31 -1.18921165e-48] [ 1.28121731e-31 -8.54144871e-32 -1.92182596e-31] [ 8.54144871e-32 1.06768109e-32 1.17444920e-31] [-5.87224599e-32 3.04289110e-31 1.49475352e-31] [ 2.45566650e-31 -5.94605826e-49 -1.28121731e-31] [ 6.40608653e-32 3.96403884e-49 8.54144871e-32]] stress = [-8.28393965e-13 -8.28393965e-13 -8.28393965e-13 -5.55626898e-29 2.46976206e-61 4.66617208e-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