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 15:05:23 1630.059901 156.543178 BFGS: 1 15:05:23 1606.802353 153.568694 BFGS: 2 15:05:23 1583.985964 150.660723 BFGS: 3 15:05:23 1561.600901 147.817386 BFGS: 4 15:05:23 1539.637604 145.036867 BFGS: 5 15:05:24 1518.086784 142.317409 BFGS: 6 15:05:24 1496.939410 139.657309 BFGS: 7 15:05:24 1476.186703 137.054923 BFGS: 8 15:05:24 1455.820125 134.508655 BFGS: 9 15:05:24 1435.831374 132.016963 BFGS: 10 15:05:24 1416.212378 129.578355 BFGS: 11 15:05:24 1396.955283 127.191382 BFGS: 12 15:05:24 1378.052449 124.854645 BFGS: 13 15:05:24 1359.496443 122.566788 BFGS: 14 15:05:24 1341.280032 120.326495 BFGS: 15 15:05:24 1323.395264 118.157868 BFGS: 16 15:05:24 1305.829364 116.061425 BFGS: 17 15:05:24 1288.574668 114.008304 BFGS: 18 15:05:24 1271.624762 111.997356 BFGS: 19 15:05:24 1254.973406 110.027463 BFGS: 20 15:05:24 1238.614522 108.097545 BFGS: 21 15:05:24 1222.542193 106.206554 BFGS: 22 15:05:24 1206.750658 104.353472 BFGS: 23 15:05:24 1191.234303 102.537314 BFGS: 24 15:05:24 1175.987663 100.757126 BFGS: 25 15:05:24 1161.005347 99.016576 BFGS: 26 15:05:24 1146.279744 97.330360 BFGS: 27 15:05:24 1131.804586 95.677169 BFGS: 28 15:05:24 1117.574982 94.056160 BFGS: 29 15:05:24 1103.586168 92.466515 BFGS: 30 15:05:24 1089.833497 90.907442 BFGS: 31 15:05:24 1076.312443 89.378170 BFGS: 32 15:05:24 1063.018591 87.877953 BFGS: 33 15:05:24 1049.947638 86.406066 BFGS: 34 15:05:24 1037.095388 84.961806 BFGS: 35 15:05:24 1024.457748 83.544488 BFGS: 36 15:05:24 1012.030726 82.153451 BFGS: 37 15:05:24 999.807744 80.828861 BFGS: 38 15:05:24 987.780783 79.534643 BFGS: 39 15:05:24 975.946152 78.264381 BFGS: 40 15:05:24 964.300299 77.017492 BFGS: 41 15:05:24 952.839762 75.793407 BFGS: 42 15:05:24 941.561162 74.591576 BFGS: 43 15:05:24 930.461202 73.411461 BFGS: 44 15:05:25 919.536662 72.252543 BFGS: 45 15:05:25 908.784403 71.114316 BFGS: 46 15:05:25 898.201356 69.996288 BFGS: 47 15:05:25 887.784529 68.897982 BFGS: 48 15:05:25 877.530997 67.818933 BFGS: 49 15:05:25 867.437907 66.758689 BFGS: 50 15:05:25 857.502470 65.716813 BFGS: 51 15:05:25 847.721965 64.692877 BFGS: 52 15:05:25 838.093730 63.686466 BFGS: 53 15:05:25 828.615167 62.697177 BFGS: 54 15:05:25 819.283739 61.724618 BFGS: 55 15:05:25 810.096963 60.768408 BFGS: 56 15:05:25 801.052416 59.828174 BFGS: 57 15:05:25 792.147729 58.903556 BFGS: 58 15:05:25 783.380585 57.994202 BFGS: 59 15:05:25 774.748721 57.099771 BFGS: 60 15:05:25 766.249923 56.219929 BFGS: 61 15:05:25 757.882027 55.354354 BFGS: 62 15:05:25 749.642918 54.502730 BFGS: 63 15:05:25 741.529555 53.692754 BFGS: 64 15:05:25 733.533125 52.928424 BFGS: 65 15:05:25 725.650401 52.176606 BFGS: 66 15:05:25 717.879530 51.437021 BFGS: 67 15:05:25 710.218696 50.709400 BFGS: 68 15:05:25 702.666124 49.993481 BFGS: 69 15:05:25 695.220078 49.289008 BFGS: 70 15:05:25 687.878860 48.595731 BFGS: 71 15:05:25 680.640810 47.913409 BFGS: 72 15:05:25 673.504301 47.241804 BFGS: 73 15:05:25 666.467743 46.580687 BFGS: 74 15:05:25 659.529580 45.929833 BFGS: 75 15:05:25 652.688290 45.289025 BFGS: 76 15:05:25 645.942380 44.658050 BFGS: 77 15:05:25 639.290393 44.036699 BFGS: 78 15:05:25 632.730898 43.424771 BFGS: 79 15:05:25 626.260517 42.853443 BFGS: 80 15:05:26 619.874358 42.296776 BFGS: 81 15:05:26 613.571057 41.748637 BFGS: 82 15:05:26 607.349349 41.208846 BFGS: 83 15:05:26 601.207994 40.677228 BFGS: 84 15:05:26 595.145779 40.153613 BFGS: 85 15:05:26 589.161517 39.637835 BFGS: 86 15:05:26 583.254044 39.129734 BFGS: 87 15:05:26 577.422220 38.629151 BFGS: 88 15:05:26 571.664930 38.135932 BFGS: 89 15:05:26 565.981079 37.649928 BFGS: 90 15:05:26 560.369597 37.170992 BFGS: 91 15:05:26 554.829434 36.698982 BFGS: 92 15:05:26 549.359562 36.233759 BFGS: 93 15:05:26 543.958973 35.775187 BFGS: 94 15:05:26 538.626679 35.323134 BFGS: 95 15:05:26 533.361713 34.877470 BFGS: 96 15:05:26 528.163100 34.440413 BFGS: 97 15:05:26 523.028327 34.024220 BFGS: 98 15:05:26 517.955540 33.613906 BFGS: 99 15:05:26 512.943866 33.209356 BFGS: 100 15:05:26 507.992450 32.810455 BFGS: 101 15:05:26 503.100452 32.417094 BFGS: 102 15:05:26 498.267049 32.029164 BFGS: 103 15:05:26 493.491435 31.646562 BFGS: 104 15:05:26 488.772819 31.269185 BFGS: 105 15:05:26 484.110423 30.896932 BFGS: 106 15:05:26 479.503487 30.529705 BFGS: 107 15:05:26 474.951264 30.167409 BFGS: 108 15:05:26 470.453022 29.809951 BFGS: 109 15:05:26 466.008041 29.457239 BFGS: 110 15:05:26 461.615617 29.109185 BFGS: 111 15:05:26 457.275056 28.765702 BFGS: 112 15:05:26 452.985681 28.426704 BFGS: 113 15:05:26 448.746824 28.092109 BFGS: 114 15:05:26 444.557832 27.761836 BFGS: 115 15:05:26 440.418061 27.435805 BFGS: 116 15:05:26 436.326881 27.113939 BFGS: 117 15:05:26 432.283674 26.796162 BFGS: 118 15:05:26 428.287831 26.482400 BFGS: 119 15:05:26 424.338756 26.172582 BFGS: 120 15:05:27 420.435863 25.866635 BFGS: 121 15:05:27 416.578575 25.564492 BFGS: 122 15:05:27 412.766328 25.266085 BFGS: 123 15:05:27 408.998565 24.971347 BFGS: 124 15:05:27 405.274743 24.680214 BFGS: 125 15:05:27 401.594324 24.392623 BFGS: 126 15:05:27 397.956781 24.108512 BFGS: 127 15:05:27 394.361598 23.827820 BFGS: 128 15:05:27 390.808267 23.550489 BFGS: 129 15:05:27 387.296286 23.276460 BFGS: 130 15:05:27 383.825166 23.005678 BFGS: 131 15:05:27 380.394423 22.738086 BFGS: 132 15:05:27 377.003583 22.473630 BFGS: 133 15:05:27 373.652179 22.212258 BFGS: 134 15:05:27 370.339753 21.953917 BFGS: 135 15:05:27 367.065854 21.698557 BFGS: 136 15:05:27 363.830039 21.446128 BFGS: 137 15:05:27 360.631871 21.196582 BFGS: 138 15:05:27 357.470922 20.949870 BFGS: 139 15:05:27 354.346770 20.705946 BFGS: 140 15:05:27 351.258906 20.469935 BFGS: 141 15:05:27 348.204762 20.252391 BFGS: 142 15:05:27 345.183063 20.037344 BFGS: 143 15:05:27 342.193436 19.824752 BFGS: 144 15:05:27 339.235516 19.614576 BFGS: 145 15:05:27 336.308944 19.406774 BFGS: 146 15:05:27 333.413367 19.201308 BFGS: 147 15:05:27 330.548436 18.998140 BFGS: 148 15:05:27 327.713811 18.797233 BFGS: 149 15:05:27 324.909155 18.598551 BFGS: 150 15:05:27 322.134136 18.402057 BFGS: 151 15:05:27 319.388430 18.207716 BFGS: 152 15:05:27 316.671715 18.015495 BFGS: 153 15:05:27 313.983676 17.825359 BFGS: 154 15:05:27 311.324004 17.637276 BFGS: 155 15:05:27 308.692392 17.451213 BFGS: 156 15:05:27 306.088540 17.267139 BFGS: 157 15:05:27 303.512152 17.085022 BFGS: 158 15:05:27 300.962937 16.904833 BFGS: 159 15:05:27 298.440607 16.726541 BFGS: 160 15:05:27 295.944881 16.550118 BFGS: 161 15:05:27 293.475479 16.375534 BFGS: 162 15:05:27 291.032130 16.202762 BFGS: 163 15:05:27 288.614561 16.031774 BFGS: 164 15:05:27 286.222509 15.862544 BFGS: 165 15:05:27 283.855711 15.695044 BFGS: 166 15:05:27 281.513910 15.529249 BFGS: 167 15:05:28 279.196852 15.365133 BFGS: 168 15:05:28 276.904228 15.204897 BFGS: 169 15:05:28 274.635110 15.050267 BFGS: 170 15:05:28 272.389069 14.897200 BFGS: 171 15:05:28 270.165873 14.745672 BFGS: 172 15:05:28 267.965291 14.595660 BFGS: 173 15:05:28 265.787099 14.447142 BFGS: 174 15:05:28 263.631075 14.300097 BFGS: 175 15:05:28 261.496998 14.154502 BFGS: 176 15:05:28 259.384652 14.010337 BFGS: 177 15:05:28 257.293826 13.867581 BFGS: 178 15:05:28 255.224308 13.726214 BFGS: 179 15:05:28 253.175893 13.586216 BFGS: 180 15:05:28 251.148376 13.447567 BFGS: 181 15:05:28 249.141556 13.310249 BFGS: 182 15:05:28 247.155235 13.174243 BFGS: 183 15:05:28 245.189218 13.039530 BFGS: 184 15:05:28 243.243312 12.906091 BFGS: 185 15:05:28 241.317328 12.773911 BFGS: 186 15:05:28 239.411077 12.642970 BFGS: 187 15:05:28 237.524375 12.513252 BFGS: 188 15:05:28 235.657041 12.384740 BFGS: 189 15:05:28 233.808894 12.257417 BFGS: 190 15:05:28 231.979757 12.131268 BFGS: 191 15:05:28 230.169455 12.006275 BFGS: 192 15:05:28 228.377817 11.882425 BFGS: 193 15:05:28 226.604671 11.759701 BFGS: 194 15:05:28 224.849851 11.638088 BFGS: 195 15:05:28 223.113190 11.517572 BFGS: 196 15:05:28 221.394525 11.398137 BFGS: 197 15:05:28 219.693695 11.279770 BFGS: 198 15:05:28 218.010541 11.162457 BFGS: 199 15:05:28 216.344905 11.046183 BFGS: 200 15:05:28 214.696634 10.930936 BFGS: 201 15:05:28 213.065574 10.816701 BFGS: 202 15:05:28 211.450800 10.718448 BFGS: 203 15:05:28 209.849837 10.627865 BFGS: 204 15:05:28 208.262399 10.538113 BFGS: 205 15:05:28 206.688362 10.449180 BFGS: 206 15:05:28 205.127604 10.361056 BFGS: 207 15:05:28 203.580005 10.273729 BFGS: 208 15:05:28 202.045446 10.187188 BFGS: 209 15:05:28 200.523810 10.101424 BFGS: 210 15:05:28 199.014980 10.016425 BFGS: 211 15:05:28 197.518844 9.932183 BFGS: 212 15:05:28 196.035288 9.848686 BFGS: 213 15:05:29 194.564201 9.765924 BFGS: 214 15:05:29 193.105474 9.683890 BFGS: 215 15:05:29 191.658998 9.602572 BFGS: 216 15:05:29 190.224667 9.521961 BFGS: 217 15:05:29 188.802375 9.442049 BFGS: 218 15:05:29 187.392018 9.362827 BFGS: 219 15:05:29 185.993493 9.284285 BFGS: 220 15:05:29 184.606698 9.206415 BFGS: 221 15:05:29 183.231535 9.129208 BFGS: 222 15:05:29 181.867903 9.052657 BFGS: 223 15:05:29 180.515705 8.976752 BFGS: 224 15:05:29 179.174845 8.901486 BFGS: 225 15:05:29 177.845228 8.826850 BFGS: 226 15:05:29 176.526759 8.752837 BFGS: 227 15:05:29 175.219346 8.679440 BFGS: 228 15:05:29 173.922896 8.606649 BFGS: 229 15:05:29 172.637321 8.534459 BFGS: 230 15:05:29 171.362529 8.462862 BFGS: 231 15:05:29 170.098433 8.391850 BFGS: 232 15:05:29 168.844945 8.321417 BFGS: 233 15:05:29 167.601979 8.251555 BFGS: 234 15:05:29 166.369450 8.182257 BFGS: 235 15:05:29 165.147274 8.113517 BFGS: 236 15:05:29 163.935367 8.045328 BFGS: 237 15:05:29 162.733648 7.977684 BFGS: 238 15:05:29 161.542035 7.910578 BFGS: 239 15:05:29 160.360448 7.844004 BFGS: 240 15:05:29 159.188807 7.777955 BFGS: 241 15:05:29 158.027035 7.712425 BFGS: 242 15:05:29 156.875054 7.647409 BFGS: 243 15:05:29 155.732787 7.582900 BFGS: 244 15:05:29 154.600159 7.518892 BFGS: 245 15:05:29 153.477094 7.455380 BFGS: 246 15:05:29 152.363520 7.392358 BFGS: 247 15:05:29 151.259362 7.329821 BFGS: 248 15:05:29 150.164549 7.267763 BFGS: 249 15:05:29 149.079010 7.206177 BFGS: 250 15:05:29 148.002673 7.145061 BFGS: 251 15:05:29 146.935468 7.084407 BFGS: 252 15:05:29 145.877328 7.024210 BFGS: 253 15:05:29 144.828182 6.964466 BFGS: 254 15:05:29 143.787965 6.905170 BFGS: 255 15:05:29 142.756609 6.846317 BFGS: 256 15:05:29 141.734048 6.787901 BFGS: 257 15:05:29 140.720217 6.729918 BFGS: 258 15:05:29 139.715051 6.672363 BFGS: 259 15:05:29 138.718487 6.615232 BFGS: 260 15:05:29 137.730460 6.558520 BFGS: 261 15:05:30 136.750910 6.502222 BFGS: 262 15:05:30 135.779773 6.446334 BFGS: 263 15:05:30 134.816989 6.390852 BFGS: 264 15:05:30 133.862497 6.335771 BFGS: 265 15:05:30 132.916238 6.281087 BFGS: 266 15:05:30 131.978152 6.226795 BFGS: 267 15:05:30 131.048180 6.172893 BFGS: 268 15:05:30 130.126264 6.119374 BFGS: 269 15:05:30 129.212348 6.066237 BFGS: 270 15:05:30 128.306374 6.013475 BFGS: 271 15:05:30 127.408287 5.961087 BFGS: 272 15:05:30 126.518030 5.909067 BFGS: 273 15:05:30 125.635548 5.857412 BFGS: 274 15:05:30 124.760788 5.806118 BFGS: 275 15:05:30 123.893695 5.755182 BFGS: 276 15:05:30 123.034216 5.704600 BFGS: 277 15:05:30 122.182298 5.654367 BFGS: 278 15:05:30 121.337888 5.604482 BFGS: 279 15:05:30 120.500936 5.554940 BFGS: 280 15:05:30 119.671389 5.505737 BFGS: 281 15:05:30 118.849198 5.456871 BFGS: 282 15:05:30 118.034311 5.408338 BFGS: 283 15:05:30 117.226679 5.360135 BFGS: 284 15:05:30 116.426254 5.312258 BFGS: 285 15:05:30 115.632986 5.264704 BFGS: 286 15:05:30 114.846827 5.217470 BFGS: 287 15:05:30 114.067729 5.170553 BFGS: 288 15:05:30 113.295645 5.123950 BFGS: 289 15:05:30 112.530528 5.077658 BFGS: 290 15:05:30 111.772332 5.031674 BFGS: 291 15:05:30 111.021011 4.985994 BFGS: 292 15:05:30 110.276519 4.940616 BFGS: 293 15:05:30 109.538811 4.895537 BFGS: 294 15:05:30 108.807843 4.850754 BFGS: 295 15:05:30 108.083570 4.806265 BFGS: 296 15:05:30 107.365949 4.762066 BFGS: 297 15:05:30 106.654918 4.719518 BFGS: 298 15:05:30 105.949682 4.683661 BFGS: 299 15:05:30 105.249807 4.648043 BFGS: 300 15:05:30 104.555257 4.612662 BFGS: 301 15:05:30 103.865997 4.577515 BFGS: 302 15:05:30 103.181991 4.542599 BFGS: 303 15:05:30 102.503206 4.507914 BFGS: 304 15:05:30 101.829606 4.473455 BFGS: 305 15:05:30 101.161158 4.439222 BFGS: 306 15:05:30 100.497828 4.405212 BFGS: 307 15:05:30 99.839583 4.371423 BFGS: 308 15:05:31 99.186390 4.337853 BFGS: 309 15:05:31 98.538216 4.304499 BFGS: 310 15:05:31 97.895029 4.271361 BFGS: 311 15:05:31 97.256797 4.238435 BFGS: 312 15:05:31 96.623488 4.205719 BFGS: 313 15:05:31 95.995071 4.173212 BFGS: 314 15:05:31 95.371514 4.140913 BFGS: 315 15:05:31 94.752787 4.108818 BFGS: 316 15:05:31 94.138859 4.076925 BFGS: 317 15:05:31 93.529699 4.045234 BFGS: 318 15:05:31 92.925278 4.013743 BFGS: 319 15:05:31 92.325566 3.982448 BFGS: 320 15:05:31 91.730534 3.951350 BFGS: 321 15:05:31 91.140152 3.920445 BFGS: 322 15:05:31 90.554391 3.889732 BFGS: 323 15:05:31 89.973222 3.859210 BFGS: 324 15:05:31 89.396618 3.828876 BFGS: 325 15:05:31 88.824550 3.798729 BFGS: 326 15:05:31 88.256990 3.768767 BFGS: 327 15:05:31 87.693911 3.738989 BFGS: 328 15:05:31 87.135284 3.709393 BFGS: 329 15:05:31 86.581084 3.679978 BFGS: 330 15:05:31 86.031282 3.650741 BFGS: 331 15:05:31 85.485852 3.621681 BFGS: 332 15:05:31 84.944769 3.592797 BFGS: 333 15:05:31 84.408004 3.564087 BFGS: 334 15:05:31 83.875534 3.535550 BFGS: 335 15:05:31 83.347331 3.507184 BFGS: 336 15:05:31 82.823370 3.478988 BFGS: 337 15:05:31 82.303626 3.450959 BFGS: 338 15:05:31 81.788074 3.423098 BFGS: 339 15:05:31 81.276688 3.395402 BFGS: 340 15:05:31 80.769445 3.367869 BFGS: 341 15:05:31 80.266319 3.340500 BFGS: 342 15:05:31 79.767287 3.313291 BFGS: 343 15:05:31 79.272324 3.286242 BFGS: 344 15:05:31 78.781406 3.259351 BFGS: 345 15:05:31 78.294511 3.232618 BFGS: 346 15:05:31 77.811613 3.206040 BFGS: 347 15:05:31 77.332691 3.179617 BFGS: 348 15:05:31 76.857720 3.153347 BFGS: 349 15:05:31 76.386679 3.127229 BFGS: 350 15:05:31 75.919544 3.101261 BFGS: 351 15:05:31 75.456293 3.075443 BFGS: 352 15:05:31 74.996903 3.049774 BFGS: 353 15:05:31 74.541353 3.024251 BFGS: 354 15:05:32 74.089621 2.998874 BFGS: 355 15:05:32 73.641684 2.973641 BFGS: 356 15:05:32 73.197521 2.948552 BFGS: 357 15:05:32 72.757111 2.923606 BFGS: 358 15:05:32 72.320432 2.898800 BFGS: 359 15:05:32 71.887464 2.874134 BFGS: 360 15:05:32 71.458185 2.849607 BFGS: 361 15:05:32 71.032575 2.825218 BFGS: 362 15:05:32 70.610613 2.800966 BFGS: 363 15:05:32 70.192278 2.776849 BFGS: 364 15:05:32 69.777551 2.752867 BFGS: 365 15:05:32 69.366412 2.729018 BFGS: 366 15:05:32 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0.407907 BFGS: 735 15:05:39 8.383599 0.405959 BFGS: 736 15:05:39 8.322851 0.404017 BFGS: 737 15:05:40 8.262394 0.402081 BFGS: 738 15:05:40 8.202227 0.400152 BFGS: 739 15:05:40 8.142348 0.398229 BFGS: 740 15:05:40 8.082758 0.396311 BFGS: 741 15:05:40 8.023454 0.394400 BFGS: 742 15:05:40 7.964437 0.392495 BFGS: 743 15:05:40 7.905705 0.390596 BFGS: 744 15:05:40 7.847258 0.388703 BFGS: 745 15:05:40 7.789094 0.386817 BFGS: 746 15:05:40 7.731213 0.384936 BFGS: 747 15:05:40 7.673613 0.383061 BFGS: 748 15:05:40 7.616294 0.381192 BFGS: 749 15:05:40 7.559255 0.379328 BFGS: 750 15:05:40 7.502495 0.377471 BFGS: 751 15:05:40 7.446014 0.375620 BFGS: 752 15:05:40 7.389809 0.373774 BFGS: 753 15:05:40 7.333881 0.371935 BFGS: 754 15:05:40 7.278229 0.370101 BFGS: 755 15:05:40 7.222851 0.368273 BFGS: 756 15:05:40 7.167746 0.366450 BFGS: 757 15:05:40 7.112915 0.364633 BFGS: 758 15:05:40 7.058356 0.362822 BFGS: 759 15:05:40 7.004068 0.361017 BFGS: 760 15:05:40 6.950051 0.359217 BFGS: 761 15:05:40 6.896303 0.357423 BFGS: 762 15:05:40 6.842824 0.355635 BFGS: 763 15:05:40 6.789612 0.353852 BFGS: 764 15:05:40 6.736668 0.352075 BFGS: 765 15:05:40 6.683989 0.350303 BFGS: 766 15:05:40 6.631577 0.348537 BFGS: 767 15:05:40 6.579428 0.346776 BFGS: 768 15:05:40 6.527543 0.345020 BFGS: 769 15:05:40 6.475922 0.343271 BFGS: 770 15:05:40 6.424562 0.341526 BFGS: 771 15:05:40 6.373464 0.339787 BFGS: 772 15:05:40 6.322626 0.338053 BFGS: 773 15:05:40 6.272047 0.336325 BFGS: 774 15:05:40 6.221728 0.334602 BFGS: 775 15:05:40 6.171666 0.332885 BFGS: 776 15:05:40 6.121862 0.331172 BFGS: 777 15:05:40 6.072314 0.329465 BFGS: 778 15:05:40 6.023022 0.327763 BFGS: 779 15:05:40 5.973985 0.326067 BFGS: 780 15:05:40 5.925202 0.324375 BFGS: 781 15:05:40 5.876672 0.322689 BFGS: 782 15:05:40 5.828395 0.321008 BFGS: 783 15:05:40 5.780370 0.319332 BFGS: 784 15:05:40 5.732595 0.317662 BFGS: 785 15:05:41 5.685071 0.315996 BFGS: 786 15:05:41 5.637796 0.314335 BFGS: 787 15:05:41 5.590770 0.312680 BFGS: 788 15:05:41 5.543992 0.311030 BFGS: 789 15:05:41 5.497461 0.309384 BFGS: 790 15:05:41 5.451176 0.307744 BFGS: 791 15:05:41 5.405137 0.306108 BFGS: 792 15:05:41 5.359344 0.304478 BFGS: 793 15:05:41 5.313794 0.302852 BFGS: 794 15:05:41 5.268488 0.301232 BFGS: 795 15:05:41 5.223424 0.299616 BFGS: 796 15:05:41 5.178602 0.298006 BFGS: 797 15:05:41 5.134022 0.296400 BFGS: 798 15:05:41 5.089682 0.294799 BFGS: 799 15:05:41 5.045582 0.293203 BFGS: 800 15:05:41 5.001721 0.291611 BFGS: 801 15:05:41 4.958099 0.290025 BFGS: 802 15:05:41 4.914714 0.288443 BFGS: 803 15:05:41 4.871565 0.286866 BFGS: 804 15:05:41 4.828654 0.285294 BFGS: 805 15:05:41 4.785977 0.283726 BFGS: 806 15:05:41 4.743536 0.282163 BFGS: 807 15:05:41 4.701328 0.280605 BFGS: 808 15:05:41 4.659354 0.279052 BFGS: 809 15:05:41 4.617612 0.277503 BFGS: 810 15:05:41 4.576103 0.275959 BFGS: 811 15:05:41 4.534824 0.274419 BFGS: 812 15:05:41 4.493777 0.272884 BFGS: 813 15:05:41 4.452959 0.271354 BFGS: 814 15:05:41 4.412370 0.269828 BFGS: 815 15:05:41 4.372010 0.268307 BFGS: 816 15:05:41 4.331878 0.266790 BFGS: 817 15:05:41 4.291973 0.265278 BFGS: 818 15:05:41 4.252295 0.263770 BFGS: 819 15:05:41 4.212842 0.262267 BFGS: 820 15:05:41 4.173615 0.260768 BFGS: 821 15:05:41 4.134612 0.259273 BFGS: 822 15:05:41 4.095832 0.257783 BFGS: 823 15:05:41 4.057276 0.256298 BFGS: 824 15:05:41 4.018943 0.254817 BFGS: 825 15:05:41 3.980831 0.253340 BFGS: 826 15:05:41 3.942941 0.251868 BFGS: 827 15:05:41 3.905271 0.250400 BFGS: 828 15:05:41 3.867820 0.248936 BFGS: 829 15:05:41 3.830590 0.247476 BFGS: 830 15:05:41 3.793577 0.246021 BFGS: 831 15:05:41 3.756783 0.244570 BFGS: 832 15:05:41 3.720206 0.243124 BFGS: 833 15:05:42 3.683846 0.241681 BFGS: 834 15:05:42 3.647701 0.240243 BFGS: 835 15:05:42 3.611772 0.238809 BFGS: 836 15:05:42 3.576058 0.237380 BFGS: 837 15:05:42 3.540558 0.235954 BFGS: 838 15:05:42 3.505272 0.234533 BFGS: 839 15:05:42 3.470198 0.233116 BFGS: 840 15:05:42 3.435337 0.231703 BFGS: 841 15:05:42 3.400687 0.230294 BFGS: 842 15:05:42 3.366249 0.228889 BFGS: 843 15:05:42 3.332020 0.227488 BFGS: 844 15:05:42 3.298002 0.226092 BFGS: 845 15:05:42 3.264193 0.224699 BFGS: 846 15:05:42 3.230592 0.223310 BFGS: 847 15:05:42 3.197199 0.221926 BFGS: 848 15:05:42 3.164014 0.220545 BFGS: 849 15:05:42 3.131035 0.219169 BFGS: 850 15:05:42 3.098263 0.217796 BFGS: 851 15:05:42 3.065696 0.216428 BFGS: 852 15:05:42 3.033335 0.215063 BFGS: 853 15:05:42 3.001177 0.213703 BFGS: 854 15:05:42 2.969224 0.212346 BFGS: 855 15:05:42 2.937473 0.210993 BFGS: 856 15:05:42 2.905925 0.209644 BFGS: 857 15:05:42 2.874580 0.208299 BFGS: 858 15:05:42 2.843436 0.206958 BFGS: 859 15:05:42 2.812492 0.205621 BFGS: 860 15:05:42 2.781749 0.204287 BFGS: 861 15:05:42 2.751206 0.202958 BFGS: 862 15:05:42 2.720862 0.201632 BFGS: 863 15:05:42 2.690716 0.200310 BFGS: 864 15:05:42 2.660769 0.198992 BFGS: 865 15:05:42 2.631018 0.197677 BFGS: 866 15:05:42 2.601465 0.196366 BFGS: 867 15:05:42 2.572108 0.195059 BFGS: 868 15:05:42 2.542947 0.193756 BFGS: 869 15:05:42 2.513981 0.192457 BFGS: 870 15:05:42 2.485210 0.191161 BFGS: 871 15:05:42 2.456633 0.189869 BFGS: 872 15:05:42 2.428249 0.188580 BFGS: 873 15:05:42 2.400058 0.187296 BFGS: 874 15:05:42 2.372060 0.186015 BFGS: 875 15:05:42 2.344254 0.184737 BFGS: 876 15:05:42 2.316639 0.183463 BFGS: 877 15:05:42 2.289215 0.182193 BFGS: 878 15:05:42 2.261981 0.180927 BFGS: 879 15:05:42 2.234936 0.179663 BFGS: 880 15:05:42 2.208081 0.178404 BFGS: 881 15:05:43 2.181415 0.177148 BFGS: 882 15:05:43 2.154937 0.175896 BFGS: 883 15:05:43 2.128646 0.174647 BFGS: 884 15:05:43 2.102543 0.173402 BFGS: 885 15:05:43 2.076625 0.172160 BFGS: 886 15:05:43 2.050894 0.170922 BFGS: 887 15:05:43 2.025349 0.169687 BFGS: 888 15:05:43 1.999988 0.168456 BFGS: 889 15:05:43 1.974812 0.167228 BFGS: 890 15:05:43 1.949820 0.166003 BFGS: 891 15:05:43 1.925011 0.164782 BFGS: 892 15:05:43 1.900385 0.163565 BFGS: 893 15:05:43 1.875941 0.162351 BFGS: 894 15:05:43 1.851679 0.161140 BFGS: 895 15:05:43 1.827599 0.159933 BFGS: 896 15:05:43 1.803700 0.158729 BFGS: 897 15:05:43 1.779980 0.157528 BFGS: 898 15:05:43 1.756441 0.156331 BFGS: 899 15:05:43 1.733081 0.155137 BFGS: 900 15:05:43 1.709900 0.153946 BFGS: 901 15:05:43 1.686897 0.152759 BFGS: 902 15:05:43 1.664072 0.151575 BFGS: 903 15:05:43 1.641424 0.150394 BFGS: 904 15:05:43 1.618953 0.149217 BFGS: 905 15:05:43 1.596659 0.148043 BFGS: 906 15:05:43 1.574540 0.146872 BFGS: 907 15:05:43 1.552597 0.145704 BFGS: 908 15:05:43 1.530829 0.144540 BFGS: 909 15:05:43 1.509235 0.143379 BFGS: 910 15:05:43 1.487815 0.142221 BFGS: 911 15:05:43 1.466569 0.141066 BFGS: 912 15:05:43 1.445495 0.139915 BFGS: 913 15:05:43 1.424594 0.138766 BFGS: 914 15:05:43 1.403865 0.137621 BFGS: 915 15:05:43 1.383308 0.136479 BFGS: 916 15:05:43 1.362921 0.135340 BFGS: 917 15:05:43 1.342705 0.134205 BFGS: 918 15:05:43 1.322660 0.133072 BFGS: 919 15:05:43 1.302783 0.131943 BFGS: 920 15:05:43 1.283077 0.130816 BFGS: 921 15:05:43 1.263538 0.129693 BFGS: 922 15:05:43 1.244169 0.128573 BFGS: 923 15:05:43 1.224967 0.127456 BFGS: 924 15:05:43 1.205932 0.126341 BFGS: 925 15:05:43 1.187064 0.125230 BFGS: 926 15:05:43 1.168363 0.124122 BFGS: 927 15:05:43 1.149827 0.123018 BFGS: 928 15:05:43 1.131457 0.121916 BFGS: 929 15:05:44 1.113252 0.120817 BFGS: 930 15:05:44 1.095212 0.119721 BFGS: 931 15:05:44 1.077336 0.118628 BFGS: 932 15:05:44 1.059623 0.117538 BFGS: 933 15:05:44 1.042074 0.116451 BFGS: 934 15:05:44 1.024688 0.115367 BFGS: 935 15:05:44 1.007464 0.114286 BFGS: 936 15:05:44 0.990402 0.113208 BFGS: 937 15:05:44 0.973502 0.112133 BFGS: 938 15:05:44 0.956762 0.111060 BFGS: 939 15:05:44 0.940183 0.109991 BFGS: 940 15:05:44 0.923765 0.108925 BFGS: 941 15:05:44 0.907506 0.107861 BFGS: 942 15:05:44 0.891406 0.106800 BFGS: 943 15:05:44 0.875466 0.105742 BFGS: 944 15:05:44 0.859683 0.104687 BFGS: 945 15:05:44 0.844059 0.103635 BFGS: 946 15:05:44 0.828593 0.102586 BFGS: 947 15:05:44 0.813283 0.101540 BFGS: 948 15:05:44 0.798131 0.100496 BFGS: 949 15:05:44 0.783134 0.099455 BFGS: 950 15:05:44 0.768294 0.098417 BFGS: 951 15:05:44 0.753609 0.097382 BFGS: 952 15:05:44 0.739079 0.096350 BFGS: 953 15:05:44 0.724704 0.095320 BFGS: 954 15:05:44 0.710483 0.094293 BFGS: 955 15:05:44 0.696416 0.093269 BFGS: 956 15:05:44 0.682502 0.092248 BFGS: 957 15:05:44 0.668741 0.091229 BFGS: 958 15:05:44 0.655133 0.090213 BFGS: 959 15:05:44 0.641677 0.089200 BFGS: 960 15:05:44 0.628373 0.088189 BFGS: 961 15:05:44 0.615220 0.087182 BFGS: 962 15:05:44 0.602219 0.086177 BFGS: 963 15:05:44 0.589367 0.085174 BFGS: 964 15:05:44 0.576666 0.084174 BFGS: 965 15:05:44 0.564115 0.083177 BFGS: 966 15:05:44 0.551713 0.082183 BFGS: 967 15:05:44 0.539460 0.081191 BFGS: 968 15:05:44 0.527355 0.080202 BFGS: 969 15:05:44 0.515399 0.079216 BFGS: 970 15:05:44 0.503591 0.078232 BFGS: 971 15:05:44 0.491930 0.077250 BFGS: 972 15:05:44 0.480415 0.076272 BFGS: 973 15:05:44 0.469048 0.075296 BFGS: 974 15:05:44 0.457826 0.074322 BFGS: 975 15:05:44 0.446751 0.073351 BFGS: 976 15:05:45 0.435821 0.072383 BFGS: 977 15:05:45 0.425036 0.071417 BFGS: 978 15:05:45 0.414396 0.070454 BFGS: 979 15:05:45 0.403900 0.069494 BFGS: 980 15:05:45 0.393547 0.068535 BFGS: 981 15:05:45 0.383339 0.067580 BFGS: 982 15:05:45 0.373273 0.066627 BFGS: 983 15:05:45 0.363351 0.065676 BFGS: 984 15:05:45 0.353570 0.064728 BFGS: 985 15:05:45 0.343932 0.063783 BFGS: 986 15:05:45 0.334435 0.062840 BFGS: 987 15:05:45 0.325080 0.061899 BFGS: 988 15:05:45 0.315866 0.060961 BFGS: 989 15:05:45 0.306792 0.060025 BFGS: 990 15:05:45 0.297858 0.059092 BFGS: 991 15:05:45 0.289064 0.058161 BFGS: 992 15:05:45 0.280409 0.057233 BFGS: 993 15:05:45 0.271894 0.056307 BFGS: 994 15:05:45 0.263517 0.055384 BFGS: 995 15:05:45 0.255279 0.054463 BFGS: 996 15:05:45 0.247178 0.053544 BFGS: 997 15:05:45 0.239215 0.052628 BFGS: 998 15:05:45 0.231390 0.051714 BFGS: 999 15:05:45 0.223701 0.050803 BFGS: 1000 15:05:45 0.216149 0.049894 BFGS: 1001 15:05:45 0.208733 0.048987 BFGS: 1002 15:05:45 0.201453 0.048082 BFGS: 1003 15:05:45 0.194308 0.047181 BFGS: 1004 15:05:45 0.187298 0.046281 BFGS: 1005 15:05:45 0.180423 0.045384 BFGS: 1006 15:05:45 0.173683 0.044489 BFGS: 1007 15:05:45 0.167077 0.043596 BFGS: 1008 15:05:45 0.160604 0.042706 BFGS: 1009 15:05:45 0.154265 0.041818 BFGS: 1010 15:05:45 0.148059 0.040932 BFGS: 1011 15:05:45 0.141985 0.040049 BFGS: 1012 15:05:45 0.136044 0.039167 BFGS: 1013 15:05:45 0.130235 0.038289 BFGS: 1014 15:05:45 0.124557 0.037412 BFGS: 1015 15:05:45 0.119011 0.036538 BFGS: 1016 15:05:45 0.113596 0.035666 BFGS: 1017 15:05:45 0.108311 0.034796 BFGS: 1018 15:05:45 0.103157 0.033928 BFGS: 1019 15:05:45 0.098133 0.033063 BFGS: 1020 15:05:45 0.093238 0.032200 BFGS: 1021 15:05:45 0.088473 0.031339 BFGS: 1022 15:05:45 0.083836 0.030480 BFGS: 1023 15:05:45 0.079329 0.029624 BFGS: 1024 15:05:46 0.074949 0.028770 BFGS: 1025 15:05:46 0.070698 0.027917 BFGS: 1026 15:05:46 0.066574 0.027068 BFGS: 1027 15:05:46 0.062577 0.026220 BFGS: 1028 15:05:46 0.058708 0.025374 BFGS: 1029 15:05:46 0.054965 0.024531 BFGS: 1030 15:05:46 0.051348 0.023690 BFGS: 1031 15:05:46 0.047858 0.022851 BFGS: 1032 15:05:46 0.044493 0.022014 BFGS: 1033 15:05:46 0.041253 0.021179 BFGS: 1034 15:05:46 0.038139 0.020347 BFGS: 1035 15:05:46 0.035149 0.019516 BFGS: 1036 15:05:46 0.032284 0.018688 BFGS: 1037 15:05:46 0.029543 0.017861 BFGS: 1038 15:05:46 0.026926 0.017037 BFGS: 1039 15:05:46 0.024432 0.016215 BFGS: 1040 15:05:46 0.022061 0.015395 BFGS: 1041 15:05:46 0.019813 0.014577 BFGS: 1042 15:05:46 0.017688 0.013762 BFGS: 1043 15:05:46 0.015684 0.012948 BFGS: 1044 15:05:46 0.013803 0.012136 BFGS: 1045 15:05:46 0.012043 0.011327 BFGS: 1046 15:05:46 0.010405 0.010519 BFGS: 1047 15:05:46 0.008888 0.009714 BFGS: 1048 15:05:46 0.007491 0.008910 BFGS: 1049 15:05:46 0.006214 0.008109 BFGS: 1050 15:05:46 0.005058 0.007309 BFGS: 1051 15:05:46 0.004022 0.006512 BFGS: 1052 15:05:46 0.003104 0.005717 BFGS: 1053 15:05:46 0.002306 0.004923 BFGS: 1054 15:05:46 0.001627 0.004132 BFGS: 1055 15:05:46 0.001067 0.003343 BFGS: 1056 15:05:46 0.000624 0.002555 BFGS: 1057 15:05:46 0.000300 0.001770 BFGS: 1058 15:05:46 0.000093 0.000986 BFGS: 1059 15:05:46 0.000004 0.000205 BFGS: 1060 15:05:46 0.000000 0.000000 BFGS: 1061 15:05:46 0.000000 0.000000 Minimization converged after 1061 steps. Maximum force component: 1.601521633388661e-31 eV/Angstrom Maximum stress component: 8.283975155560709e-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([[20.788939364798775, 1.4514342381321405e-31, -1.7455846618649343e-33], [-8.123859528527543e-32, 20.788939364798775, -1.0151153514761926e-17], [1.8622522456067877e-33, -1.0151153514762556e-17, 20.788939364798775]]) forces = [[ 2.13536218e-32 -7.47376762e-32 4.27072436e-32] [-3.20304327e-32 6.40608653e-32 -3.12806568e-50] [-2.26882231e-32 7.87414803e-32 1.46806150e-31] [ 3.20304327e-32 6.40608653e-32 -7.47376762e-32] [ 7.34030749e-33 -6.27262640e-32 2.53574259e-32] [ 3.20304327e-32 -5.33840544e-33 -2.13536218e-32] [-1.06768109e-31 -2.13536218e-32 -5.87224599e-32] [-1.33460136e-33 -1.65156918e-32 2.53574259e-32] [ 1.06768109e-31 -2.13536218e-32 -2.13536218e-32] [ 5.33840544e-33 2.13536218e-32 -1.60152163e-31] [-4.80456490e-32 4.27072436e-32 -2.08537712e-50] [-2.13536218e-32 4.27072436e-32 7.47376762e-32] [-3.20304327e-32 -5.33840544e-32 4.27072436e-32] [-6.67300681e-32 8.67490885e-32 4.20399429e-32] [ 1.06768109e-32 -8.54144871e-32 7.47376762e-32] [-1.06768109e-32 -5.33840544e-33 4.27072436e-32]] stress = [-8.28397516e-13 -8.28397516e-13 -8.28397516e-13 -1.32076034e-30 -2.97834062e-62 1.09887206e-60] energy per atom = 8.326672684688674e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0