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 14:58:40 1630.059901 156.543178 BFGS: 1 14:58:40 1606.802353 153.568694 BFGS: 2 14:58:40 1583.985964 150.660723 BFGS: 3 14:58:40 1561.600901 147.817386 BFGS: 4 14:58:40 1539.637604 145.036867 BFGS: 5 14:58:40 1518.086784 142.317409 BFGS: 6 14:58:40 1496.939410 139.657309 BFGS: 7 14:58:40 1476.186703 137.054923 BFGS: 8 14:58:40 1455.820125 134.508655 BFGS: 9 14:58:40 1435.831374 132.016963 BFGS: 10 14:58:40 1416.212378 129.578355 BFGS: 11 14:58:40 1396.955283 127.191382 BFGS: 12 14:58:40 1378.052449 124.854645 BFGS: 13 14:58:40 1359.496443 122.566788 BFGS: 14 14:58:40 1341.280032 120.326495 BFGS: 15 14:58:41 1323.395264 118.157868 BFGS: 16 14:58:41 1305.829364 116.061425 BFGS: 17 14:58:41 1288.574668 114.008304 BFGS: 18 14:58:41 1271.624762 111.997356 BFGS: 19 14:58:41 1254.973406 110.027463 BFGS: 20 14:58:41 1238.614522 108.097545 BFGS: 21 14:58:41 1222.542193 106.206554 BFGS: 22 14:58:41 1206.750658 104.353472 BFGS: 23 14:58:41 1191.234303 102.537314 BFGS: 24 14:58:41 1175.987663 100.757126 BFGS: 25 14:58:41 1161.005347 99.016576 BFGS: 26 14:58:41 1146.279744 97.330360 BFGS: 27 14:58:41 1131.804586 95.677169 BFGS: 28 14:58:41 1117.574982 94.056160 BFGS: 29 14:58:41 1103.586168 92.466515 BFGS: 30 14:58:41 1089.833497 90.907442 BFGS: 31 14:58:41 1076.312443 89.378170 BFGS: 32 14:58:41 1063.018591 87.877953 BFGS: 33 14:58:41 1049.947638 86.406066 BFGS: 34 14:58:41 1037.095388 84.961806 BFGS: 35 14:58:41 1024.457748 83.544488 BFGS: 36 14:58:41 1012.030726 82.153451 BFGS: 37 14:58:41 999.807744 80.828861 BFGS: 38 14:58:41 987.780783 79.534643 BFGS: 39 14:58:41 975.946152 78.264381 BFGS: 40 14:58:41 964.300299 77.017492 BFGS: 41 14:58:41 952.839762 75.793407 BFGS: 42 14:58:41 941.561162 74.591576 BFGS: 43 14:58:41 930.461202 73.411461 BFGS: 44 14:58:41 919.536662 72.252543 BFGS: 45 14:58:41 908.784403 71.114316 BFGS: 46 14:58:41 898.201356 69.996288 BFGS: 47 14:58:41 887.784529 68.897982 BFGS: 48 14:58:41 877.530997 67.818933 BFGS: 49 14:58:41 867.437907 66.758689 BFGS: 50 14:58:41 857.502470 65.716813 BFGS: 51 14:58:41 847.721965 64.692877 BFGS: 52 14:58:41 838.093730 63.686466 BFGS: 53 14:58:41 828.615167 62.697177 BFGS: 54 14:58:41 819.283739 61.724618 BFGS: 55 14:58:41 810.096963 60.768408 BFGS: 56 14:58:41 801.052416 59.828174 BFGS: 57 14:58:41 792.147729 58.903556 BFGS: 58 14:58:41 783.380585 57.994202 BFGS: 59 14:58:41 774.748721 57.099771 BFGS: 60 14:58:41 766.249923 56.219929 BFGS: 61 14:58:42 757.882027 55.354354 BFGS: 62 14:58:42 749.642918 54.502730 BFGS: 63 14:58:42 741.529555 53.692754 BFGS: 64 14:58:42 733.533125 52.928424 BFGS: 65 14:58:42 725.650401 52.176606 BFGS: 66 14:58:42 717.879530 51.437021 BFGS: 67 14:58:42 710.218696 50.709400 BFGS: 68 14:58:42 702.666124 49.993481 BFGS: 69 14:58:42 695.220078 49.289008 BFGS: 70 14:58:42 687.878860 48.595731 BFGS: 71 14:58:42 680.640810 47.913409 BFGS: 72 14:58:42 673.504301 47.241804 BFGS: 73 14:58:42 666.467743 46.580687 BFGS: 74 14:58:42 659.529580 45.929833 BFGS: 75 14:58:42 652.688290 45.289025 BFGS: 76 14:58:42 645.942380 44.658050 BFGS: 77 14:58:42 639.290393 44.036699 BFGS: 78 14:58:42 632.730898 43.424771 BFGS: 79 14:58:42 626.260517 42.853443 BFGS: 80 14:58:42 619.874358 42.296776 BFGS: 81 14:58:42 613.571057 41.748637 BFGS: 82 14:58:42 607.349349 41.208846 BFGS: 83 14:58:42 601.207994 40.677228 BFGS: 84 14:58:42 595.145779 40.153613 BFGS: 85 14:58:42 589.161517 39.637835 BFGS: 86 14:58:42 583.254044 39.129734 BFGS: 87 14:58:42 577.422220 38.629151 BFGS: 88 14:58:42 571.664930 38.135932 BFGS: 89 14:58:42 565.981079 37.649928 BFGS: 90 14:58:42 560.369597 37.170992 BFGS: 91 14:58:42 554.829434 36.698982 BFGS: 92 14:58:42 549.359562 36.233759 BFGS: 93 14:58:42 543.958973 35.775187 BFGS: 94 14:58:42 538.626679 35.323134 BFGS: 95 14:58:42 533.361713 34.877470 BFGS: 96 14:58:42 528.163100 34.440413 BFGS: 97 14:58:42 523.028327 34.024220 BFGS: 98 14:58:42 517.955540 33.613906 BFGS: 99 14:58:42 512.943866 33.209356 BFGS: 100 14:58:42 507.992450 32.810455 BFGS: 101 14:58:42 503.100452 32.417094 BFGS: 102 14:58:42 498.267049 32.029164 BFGS: 103 14:58:43 493.491435 31.646562 BFGS: 104 14:58:43 488.772819 31.269185 BFGS: 105 14:58:43 484.110423 30.896932 BFGS: 106 14:58:43 479.503487 30.529705 BFGS: 107 14:58:43 474.951264 30.167409 BFGS: 108 14:58:43 470.453022 29.809951 BFGS: 109 14:58:43 466.008041 29.457239 BFGS: 110 14:58:43 461.615617 29.109185 BFGS: 111 14:58:43 457.275056 28.765702 BFGS: 112 14:58:43 452.985681 28.426704 BFGS: 113 14:58:43 448.746824 28.092109 BFGS: 114 14:58:43 444.557832 27.761836 BFGS: 115 14:58:43 440.418061 27.435805 BFGS: 116 14:58:43 436.326881 27.113939 BFGS: 117 14:58:43 432.283674 26.796162 BFGS: 118 14:58:43 428.287831 26.482400 BFGS: 119 14:58:43 424.338756 26.172582 BFGS: 120 14:58:43 420.435863 25.866635 BFGS: 121 14:58:43 416.578575 25.564492 BFGS: 122 14:58:43 412.766328 25.266085 BFGS: 123 14:58:43 408.998565 24.971347 BFGS: 124 14:58:43 405.274743 24.680214 BFGS: 125 14:58:43 401.594324 24.392623 BFGS: 126 14:58:43 397.956781 24.108512 BFGS: 127 14:58:43 394.361598 23.827820 BFGS: 128 14:58:43 390.808267 23.550489 BFGS: 129 14:58:43 387.296286 23.276460 BFGS: 130 14:58:43 383.825166 23.005678 BFGS: 131 14:58:43 380.394423 22.738086 BFGS: 132 14:58:43 377.003583 22.473630 BFGS: 133 14:58:43 373.652179 22.212258 BFGS: 134 14:58:43 370.339753 21.953917 BFGS: 135 14:58:43 367.065854 21.698557 BFGS: 136 14:58:43 363.830039 21.446128 BFGS: 137 14:58:43 360.631871 21.196582 BFGS: 138 14:58:43 357.470922 20.949870 BFGS: 139 14:58:43 354.346770 20.705946 BFGS: 140 14:58:43 351.258906 20.469935 BFGS: 141 14:58:43 348.204762 20.252391 BFGS: 142 14:58:43 345.183063 20.037344 BFGS: 143 14:58:43 342.193436 19.824752 BFGS: 144 14:58:43 339.235516 19.614576 BFGS: 145 14:58:43 336.308944 19.406774 BFGS: 146 14:58:43 333.413367 19.201308 BFGS: 147 14:58:43 330.548436 18.998140 BFGS: 148 14:58:43 327.713811 18.797233 BFGS: 149 14:58:43 324.909155 18.598551 BFGS: 150 14:58:44 322.134136 18.402057 BFGS: 151 14:58:44 319.388430 18.207716 BFGS: 152 14:58:44 316.671715 18.015495 BFGS: 153 14:58:44 313.983676 17.825359 BFGS: 154 14:58:44 311.324004 17.637276 BFGS: 155 14:58:44 308.692392 17.451213 BFGS: 156 14:58:44 306.088540 17.267139 BFGS: 157 14:58:44 303.512152 17.085022 BFGS: 158 14:58:44 300.962937 16.904833 BFGS: 159 14:58:44 298.440607 16.726541 BFGS: 160 14:58:44 295.944881 16.550118 BFGS: 161 14:58:44 293.475479 16.375534 BFGS: 162 14:58:44 291.032130 16.202762 BFGS: 163 14:58:44 288.614561 16.031774 BFGS: 164 14:58:44 286.222509 15.862544 BFGS: 165 14:58:44 283.855711 15.695044 BFGS: 166 14:58:44 281.513910 15.529249 BFGS: 167 14:58:44 279.196852 15.365133 BFGS: 168 14:58:44 276.904228 15.204897 BFGS: 169 14:58:44 274.635110 15.050267 BFGS: 170 14:58:44 272.389069 14.897200 BFGS: 171 14:58:44 270.165873 14.745672 BFGS: 172 14:58:44 267.965291 14.595660 BFGS: 173 14:58:44 265.787099 14.447142 BFGS: 174 14:58:44 263.631075 14.300097 BFGS: 175 14:58:44 261.496998 14.154502 BFGS: 176 14:58:44 259.384652 14.010337 BFGS: 177 14:58:44 257.293826 13.867581 BFGS: 178 14:58:44 255.224308 13.726214 BFGS: 179 14:58:44 253.175893 13.586216 BFGS: 180 14:58:44 251.148376 13.447567 BFGS: 181 14:58:44 249.141556 13.310249 BFGS: 182 14:58:44 247.155235 13.174243 BFGS: 183 14:58:44 245.189218 13.039530 BFGS: 184 14:58:44 243.243312 12.906091 BFGS: 185 14:58:44 241.317328 12.773911 BFGS: 186 14:58:44 239.411077 12.642970 BFGS: 187 14:58:44 237.524375 12.513252 BFGS: 188 14:58:44 235.657041 12.384740 BFGS: 189 14:58:44 233.808894 12.257417 BFGS: 190 14:58:44 231.979757 12.131268 BFGS: 191 14:58:44 230.169455 12.006275 BFGS: 192 14:58:44 228.377817 11.882425 BFGS: 193 14:58:44 226.604671 11.759701 BFGS: 194 14:58:44 224.849851 11.638088 BFGS: 195 14:58:44 223.113190 11.517572 BFGS: 196 14:58:44 221.394525 11.398137 BFGS: 197 14:58:44 219.693695 11.279770 BFGS: 198 14:58:45 218.010541 11.162457 BFGS: 199 14:58:45 216.344905 11.046183 BFGS: 200 14:58:45 214.696634 10.930936 BFGS: 201 14:58:45 213.065574 10.816701 BFGS: 202 14:58:45 211.450800 10.718448 BFGS: 203 14:58:45 209.849837 10.627865 BFGS: 204 14:58:45 208.262399 10.538113 BFGS: 205 14:58:45 206.688362 10.449180 BFGS: 206 14:58:45 205.127604 10.361056 BFGS: 207 14:58:45 203.580005 10.273729 BFGS: 208 14:58:45 202.045446 10.187188 BFGS: 209 14:58:45 200.523810 10.101424 BFGS: 210 14:58:45 199.014980 10.016425 BFGS: 211 14:58:45 197.518844 9.932183 BFGS: 212 14:58:45 196.035288 9.848686 BFGS: 213 14:58:45 194.564201 9.765924 BFGS: 214 14:58:45 193.105474 9.683890 BFGS: 215 14:58:45 191.658998 9.602572 BFGS: 216 14:58:45 190.224667 9.521961 BFGS: 217 14:58:45 188.802375 9.442049 BFGS: 218 14:58:45 187.392018 9.362827 BFGS: 219 14:58:45 185.993493 9.284285 BFGS: 220 14:58:45 184.606698 9.206415 BFGS: 221 14:58:45 183.231535 9.129208 BFGS: 222 14:58:45 181.867903 9.052657 BFGS: 223 14:58:45 180.515705 8.976752 BFGS: 224 14:58:45 179.174845 8.901486 BFGS: 225 14:58:45 177.845228 8.826850 BFGS: 226 14:58:45 176.526759 8.752837 BFGS: 227 14:58:45 175.219346 8.679440 BFGS: 228 14:58:45 173.922896 8.606649 BFGS: 229 14:58:45 172.637321 8.534459 BFGS: 230 14:58:45 171.362529 8.462862 BFGS: 231 14:58:45 170.098433 8.391850 BFGS: 232 14:58:45 168.844945 8.321417 BFGS: 233 14:58:45 167.601979 8.251555 BFGS: 234 14:58:45 166.369450 8.182257 BFGS: 235 14:58:45 165.147274 8.113517 BFGS: 236 14:58:45 163.935367 8.045328 BFGS: 237 14:58:45 162.733648 7.977684 BFGS: 238 14:58:45 161.542035 7.910578 BFGS: 239 14:58:45 160.360448 7.844004 BFGS: 240 14:58:45 159.188807 7.777955 BFGS: 241 14:58:45 158.027035 7.712425 BFGS: 242 14:58:45 156.875054 7.647409 BFGS: 243 14:58:45 155.732787 7.582900 BFGS: 244 14:58:45 154.600159 7.518892 BFGS: 245 14:58:45 153.477094 7.455380 BFGS: 246 14:58:46 152.363520 7.392358 BFGS: 247 14:58:46 151.259362 7.329821 BFGS: 248 14:58:46 150.164549 7.267763 BFGS: 249 14:58:46 149.079010 7.206177 BFGS: 250 14:58:46 148.002673 7.145061 BFGS: 251 14:58:46 146.935468 7.084407 BFGS: 252 14:58:46 145.877328 7.024210 BFGS: 253 14:58:46 144.828182 6.964466 BFGS: 254 14:58:46 143.787965 6.905170 BFGS: 255 14:58:46 142.756609 6.846317 BFGS: 256 14:58:46 141.734048 6.787901 BFGS: 257 14:58:46 140.720217 6.729918 BFGS: 258 14:58:46 139.715051 6.672363 BFGS: 259 14:58:46 138.718487 6.615232 BFGS: 260 14:58:46 137.730460 6.558520 BFGS: 261 14:58:46 136.750910 6.502222 BFGS: 262 14:58:46 135.779773 6.446334 BFGS: 263 14:58:46 134.816989 6.390852 BFGS: 264 14:58:46 133.862497 6.335771 BFGS: 265 14:58:46 132.916238 6.281087 BFGS: 266 14:58:46 131.978152 6.226795 BFGS: 267 14:58:46 131.048180 6.172893 BFGS: 268 14:58:46 130.126264 6.119374 BFGS: 269 14:58:46 129.212348 6.066237 BFGS: 270 14:58:46 128.306374 6.013475 BFGS: 271 14:58:46 127.408287 5.961087 BFGS: 272 14:58:46 126.518030 5.909067 BFGS: 273 14:58:46 125.635548 5.857412 BFGS: 274 14:58:46 124.760788 5.806118 BFGS: 275 14:58:46 123.893695 5.755182 BFGS: 276 14:58:46 123.034216 5.704600 BFGS: 277 14:58:46 122.182298 5.654367 BFGS: 278 14:58:46 121.337888 5.604482 BFGS: 279 14:58:46 120.500936 5.554940 BFGS: 280 14:58:46 119.671389 5.505737 BFGS: 281 14:58:46 118.849198 5.456871 BFGS: 282 14:58:46 118.034311 5.408338 BFGS: 283 14:58:46 117.226679 5.360135 BFGS: 284 14:58:46 116.426254 5.312258 BFGS: 285 14:58:46 115.632986 5.264704 BFGS: 286 14:58:46 114.846827 5.217470 BFGS: 287 14:58:46 114.067729 5.170553 BFGS: 288 14:58:46 113.295645 5.123950 BFGS: 289 14:58:46 112.530528 5.077658 BFGS: 290 14:58:46 111.772332 5.031674 BFGS: 291 14:58:46 111.021011 4.985994 BFGS: 292 14:58:46 110.276519 4.940616 BFGS: 293 14:58:46 109.538811 4.895537 BFGS: 294 14:58:47 108.807843 4.850754 BFGS: 295 14:58:47 108.083570 4.806265 BFGS: 296 14:58:47 107.365949 4.762066 BFGS: 297 14:58:47 106.654918 4.719518 BFGS: 298 14:58:47 105.949682 4.683661 BFGS: 299 14:58:47 105.249807 4.648043 BFGS: 300 14:58:47 104.555257 4.612662 BFGS: 301 14:58:47 103.865997 4.577515 BFGS: 302 14:58:47 103.181991 4.542599 BFGS: 303 14:58:47 102.503206 4.507914 BFGS: 304 14:58:47 101.829606 4.473455 BFGS: 305 14:58:47 101.161158 4.439222 BFGS: 306 14:58:47 100.497828 4.405212 BFGS: 307 14:58:47 99.839583 4.371423 BFGS: 308 14:58:47 99.186390 4.337853 BFGS: 309 14:58:47 98.538216 4.304499 BFGS: 310 14:58:47 97.895029 4.271361 BFGS: 311 14:58:47 97.256797 4.238435 BFGS: 312 14:58:47 96.623488 4.205719 BFGS: 313 14:58:47 95.995071 4.173212 BFGS: 314 14:58:47 95.371514 4.140913 BFGS: 315 14:58:47 94.752787 4.108818 BFGS: 316 14:58:47 94.138859 4.076925 BFGS: 317 14:58:47 93.529699 4.045234 BFGS: 318 14:58:47 92.925278 4.013743 BFGS: 319 14:58:47 92.325566 3.982448 BFGS: 320 14:58:47 91.730534 3.951350 BFGS: 321 14:58:47 91.140152 3.920445 BFGS: 322 14:58:47 90.554391 3.889732 BFGS: 323 14:58:47 89.973222 3.859210 BFGS: 324 14:58:47 89.396618 3.828876 BFGS: 325 14:58:47 88.824550 3.798729 BFGS: 326 14:58:47 88.256990 3.768767 BFGS: 327 14:58:47 87.693911 3.738989 BFGS: 328 14:58:47 87.135284 3.709393 BFGS: 329 14:58:47 86.581084 3.679978 BFGS: 330 14:58:47 86.031282 3.650741 BFGS: 331 14:58:47 85.485852 3.621681 BFGS: 332 14:58:47 84.944769 3.592797 BFGS: 333 14:58:47 84.408004 3.564087 BFGS: 334 14:58:47 83.875534 3.535550 BFGS: 335 14:58:47 83.347331 3.507184 BFGS: 336 14:58:47 82.823370 3.478988 BFGS: 337 14:58:47 82.303626 3.450959 BFGS: 338 14:58:47 81.788074 3.423098 BFGS: 339 14:58:47 81.276688 3.395402 BFGS: 340 14:58:47 80.769445 3.367869 BFGS: 341 14:58:47 80.266319 3.340500 BFGS: 342 14:58:47 79.767287 3.313291 BFGS: 343 14:58:48 79.272324 3.286242 BFGS: 344 14:58:48 78.781406 3.259351 BFGS: 345 14:58:48 78.294511 3.232618 BFGS: 346 14:58:48 77.811613 3.206040 BFGS: 347 14:58:48 77.332691 3.179617 BFGS: 348 14:58:48 76.857720 3.153347 BFGS: 349 14:58:48 76.386679 3.127229 BFGS: 350 14:58:48 75.919544 3.101261 BFGS: 351 14:58:48 75.456293 3.075443 BFGS: 352 14:58:48 74.996903 3.049774 BFGS: 353 14:58:48 74.541353 3.024251 BFGS: 354 14:58:48 74.089621 2.998874 BFGS: 355 14:58:48 73.641684 2.973641 BFGS: 356 14:58:48 73.197521 2.948552 BFGS: 357 14:58:48 72.757111 2.923606 BFGS: 358 14:58:48 72.320432 2.898800 BFGS: 359 14:58:48 71.887464 2.874134 BFGS: 360 14:58:48 71.458185 2.849607 BFGS: 361 14:58:48 71.032575 2.825218 BFGS: 362 14:58:48 70.610613 2.800966 BFGS: 363 14:58:48 70.192278 2.776849 BFGS: 364 14:58:48 69.777551 2.752867 BFGS: 365 14:58:48 69.366412 2.729018 BFGS: 366 14:58:48 68.958839 2.705302 BFGS: 367 14:58:48 68.554814 2.681716 BFGS: 368 14:58:48 68.154318 2.658262 BFGS: 369 14:58:48 67.757329 2.634936 BFGS: 370 14:58:48 67.363767 2.614036 BFGS: 371 14:58:48 66.972927 2.597179 BFGS: 372 14:58:48 66.584608 2.580416 BFGS: 373 14:58:48 66.198797 2.563748 BFGS: 374 14:58:48 65.815479 2.547173 BFGS: 375 14:58:48 65.434641 2.530691 BFGS: 376 14:58:48 65.056267 2.514301 BFGS: 377 14:58:48 64.680346 2.498003 BFGS: 378 14:58:48 64.306862 2.481795 BFGS: 379 14:58:48 63.935802 2.465677 BFGS: 380 14:58:48 63.567154 2.449648 BFGS: 381 14:58:48 63.200903 2.433708 BFGS: 382 14:58:48 62.837037 2.417855 BFGS: 383 14:58:48 62.475542 2.402090 BFGS: 384 14:58:48 62.116406 2.386410 BFGS: 385 14:58:48 61.759615 2.370817 BFGS: 386 14:58:48 61.405157 2.355308 BFGS: 387 14:58:48 61.053018 2.339884 BFGS: 388 14:58:48 60.703187 2.324543 BFGS: 389 14:58:48 60.355651 2.309285 BFGS: 390 14:58:48 60.010398 2.294110 BFGS: 391 14:58:48 59.667414 2.279016 BFGS: 392 14:58:49 59.326689 2.264003 BFGS: 393 14:58:49 58.988209 2.249071 BFGS: 394 14:58:49 58.651963 2.234219 BFGS: 395 14:58:49 58.317939 2.219446 BFGS: 396 14:58:49 57.986126 2.204751 BFGS: 397 14:58:49 57.656510 2.190134 BFGS: 398 14:58:49 57.329081 2.175595 BFGS: 399 14:58:49 57.003828 2.161133 BFGS: 400 14:58:49 56.680738 2.146747 BFGS: 401 14:58:49 56.359800 2.132436 BFGS: 402 14:58:49 56.041003 2.118201 BFGS: 403 14:58:49 55.724336 2.104040 BFGS: 404 14:58:49 55.409787 2.089953 BFGS: 405 14:58:49 55.097346 2.075940 BFGS: 406 14:58:49 54.787001 2.062000 BFGS: 407 14:58:49 54.478742 2.048131 BFGS: 408 14:58:49 54.172558 2.034335 BFGS: 409 14:58:49 53.868438 2.020610 BFGS: 410 14:58:49 53.566372 2.006955 BFGS: 411 14:58:49 53.266348 1.993371 BFGS: 412 14:58:49 52.968357 1.979857 BFGS: 413 14:58:49 52.672388 1.966412 BFGS: 414 14:58:49 52.378430 1.953035 BFGS: 415 14:58:49 52.086474 1.939727 BFGS: 416 14:58:49 51.796508 1.926486 BFGS: 417 14:58:49 51.508524 1.913313 BFGS: 418 14:58:49 51.222511 1.900206 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0.407907 BFGS: 735 14:58:56 8.383599 0.405959 BFGS: 736 14:58:56 8.322851 0.404017 BFGS: 737 14:58:56 8.262394 0.402081 BFGS: 738 14:58:56 8.202227 0.400152 BFGS: 739 14:58:56 8.142348 0.398229 BFGS: 740 14:58:56 8.082758 0.396311 BFGS: 741 14:58:56 8.023454 0.394400 BFGS: 742 14:58:56 7.964437 0.392495 BFGS: 743 14:58:56 7.905705 0.390596 BFGS: 744 14:58:56 7.847258 0.388703 BFGS: 745 14:58:56 7.789094 0.386817 BFGS: 746 14:58:56 7.731213 0.384936 BFGS: 747 14:58:56 7.673613 0.383061 BFGS: 748 14:58:56 7.616294 0.381192 BFGS: 749 14:58:56 7.559255 0.379328 BFGS: 750 14:58:56 7.502495 0.377471 BFGS: 751 14:58:56 7.446014 0.375620 BFGS: 752 14:58:56 7.389809 0.373774 BFGS: 753 14:58:56 7.333881 0.371935 BFGS: 754 14:58:56 7.278229 0.370101 BFGS: 755 14:58:56 7.222851 0.368273 BFGS: 756 14:58:56 7.167746 0.366450 BFGS: 757 14:58:56 7.112915 0.364633 BFGS: 758 14:58:56 7.058356 0.362822 BFGS: 759 14:58:56 7.004068 0.361017 BFGS: 760 14:58:56 6.950051 0.359217 BFGS: 761 14:58:56 6.896303 0.357423 BFGS: 762 14:58:56 6.842824 0.355635 BFGS: 763 14:58:56 6.789612 0.353852 BFGS: 764 14:58:56 6.736668 0.352075 BFGS: 765 14:58:56 6.683989 0.350303 BFGS: 766 14:58:56 6.631577 0.348537 BFGS: 767 14:58:56 6.579428 0.346776 BFGS: 768 14:58:56 6.527543 0.345020 BFGS: 769 14:58:56 6.475922 0.343271 BFGS: 770 14:58:56 6.424562 0.341526 BFGS: 771 14:58:56 6.373464 0.339787 BFGS: 772 14:58:56 6.322626 0.338053 BFGS: 773 14:58:56 6.272047 0.336325 BFGS: 774 14:58:56 6.221728 0.334602 BFGS: 775 14:58:56 6.171666 0.332885 BFGS: 776 14:58:56 6.121862 0.331172 BFGS: 777 14:58:56 6.072314 0.329465 BFGS: 778 14:58:56 6.023022 0.327763 BFGS: 779 14:58:56 5.973985 0.326067 BFGS: 780 14:58:56 5.925202 0.324375 BFGS: 781 14:58:56 5.876672 0.322689 BFGS: 782 14:58:57 5.828395 0.321008 BFGS: 783 14:58:57 5.780370 0.319332 BFGS: 784 14:58:57 5.732595 0.317662 BFGS: 785 14:58:57 5.685071 0.315996 BFGS: 786 14:58:57 5.637796 0.314335 BFGS: 787 14:58:57 5.590770 0.312680 BFGS: 788 14:58:57 5.543992 0.311030 BFGS: 789 14:58:57 5.497461 0.309384 BFGS: 790 14:58:57 5.451176 0.307744 BFGS: 791 14:58:57 5.405137 0.306108 BFGS: 792 14:58:57 5.359344 0.304478 BFGS: 793 14:58:57 5.313794 0.302852 BFGS: 794 14:58:57 5.268488 0.301232 BFGS: 795 14:58:57 5.223424 0.299616 BFGS: 796 14:58:57 5.178602 0.298006 BFGS: 797 14:58:57 5.134022 0.296400 BFGS: 798 14:58:57 5.089682 0.294799 BFGS: 799 14:58:57 5.045582 0.293203 BFGS: 800 14:58:57 5.001721 0.291611 BFGS: 801 14:58:57 4.958099 0.290025 BFGS: 802 14:58:57 4.914714 0.288443 BFGS: 803 14:58:57 4.871565 0.286866 BFGS: 804 14:58:57 4.828654 0.285294 BFGS: 805 14:58:57 4.785977 0.283726 BFGS: 806 14:58:57 4.743536 0.282163 BFGS: 807 14:58:57 4.701328 0.280605 BFGS: 808 14:58:57 4.659354 0.279052 BFGS: 809 14:58:57 4.617612 0.277503 BFGS: 810 14:58:57 4.576103 0.275959 BFGS: 811 14:58:57 4.534824 0.274419 BFGS: 812 14:58:57 4.493777 0.272884 BFGS: 813 14:58:57 4.452959 0.271354 BFGS: 814 14:58:57 4.412370 0.269828 BFGS: 815 14:58:57 4.372010 0.268307 BFGS: 816 14:58:57 4.331878 0.266790 BFGS: 817 14:58:57 4.291973 0.265278 BFGS: 818 14:58:57 4.252295 0.263770 BFGS: 819 14:58:57 4.212842 0.262267 BFGS: 820 14:58:57 4.173615 0.260768 BFGS: 821 14:58:57 4.134612 0.259273 BFGS: 822 14:58:57 4.095832 0.257783 BFGS: 823 14:58:57 4.057276 0.256298 BFGS: 824 14:58:57 4.018943 0.254817 BFGS: 825 14:58:57 3.980831 0.253340 BFGS: 826 14:58:57 3.942941 0.251868 BFGS: 827 14:58:57 3.905271 0.250400 BFGS: 828 14:58:57 3.867820 0.248936 BFGS: 829 14:58:57 3.830590 0.247476 BFGS: 830 14:58:57 3.793577 0.246021 BFGS: 831 14:58:58 3.756783 0.244570 BFGS: 832 14:58:58 3.720206 0.243124 BFGS: 833 14:58:58 3.683846 0.241681 BFGS: 834 14:58:58 3.647701 0.240243 BFGS: 835 14:58:58 3.611772 0.238809 BFGS: 836 14:58:58 3.576058 0.237380 BFGS: 837 14:58:58 3.540558 0.235954 BFGS: 838 14:58:58 3.505272 0.234533 BFGS: 839 14:58:58 3.470198 0.233116 BFGS: 840 14:58:58 3.435337 0.231703 BFGS: 841 14:58:58 3.400687 0.230294 BFGS: 842 14:58:58 3.366249 0.228889 BFGS: 843 14:58:58 3.332020 0.227488 BFGS: 844 14:58:58 3.298002 0.226092 BFGS: 845 14:58:58 3.264193 0.224699 BFGS: 846 14:58:58 3.230592 0.223310 BFGS: 847 14:58:58 3.197199 0.221926 BFGS: 848 14:58:58 3.164014 0.220545 BFGS: 849 14:58:58 3.131035 0.219169 BFGS: 850 14:58:58 3.098263 0.217796 BFGS: 851 14:58:58 3.065696 0.216428 BFGS: 852 14:58:58 3.033335 0.215063 BFGS: 853 14:58:58 3.001177 0.213703 BFGS: 854 14:58:58 2.969224 0.212346 BFGS: 855 14:58:58 2.937473 0.210993 BFGS: 856 14:58:58 2.905925 0.209644 BFGS: 857 14:58:58 2.874580 0.208299 BFGS: 858 14:58:58 2.843436 0.206958 BFGS: 859 14:58:58 2.812492 0.205621 BFGS: 860 14:58:58 2.781749 0.204287 BFGS: 861 14:58:58 2.751206 0.202958 BFGS: 862 14:58:58 2.720862 0.201632 BFGS: 863 14:58:58 2.690716 0.200310 BFGS: 864 14:58:58 2.660769 0.198992 BFGS: 865 14:58:58 2.631018 0.197677 BFGS: 866 14:58:58 2.601465 0.196366 BFGS: 867 14:58:58 2.572108 0.195059 BFGS: 868 14:58:58 2.542947 0.193756 BFGS: 869 14:58:58 2.513981 0.192457 BFGS: 870 14:58:58 2.485210 0.191161 BFGS: 871 14:58:58 2.456633 0.189869 BFGS: 872 14:58:58 2.428249 0.188580 BFGS: 873 14:58:58 2.400058 0.187296 BFGS: 874 14:58:58 2.372060 0.186015 BFGS: 875 14:58:58 2.344254 0.184737 BFGS: 876 14:58:58 2.316639 0.183463 BFGS: 877 14:58:58 2.289215 0.182193 BFGS: 878 14:58:58 2.261981 0.180927 BFGS: 879 14:58:59 2.234936 0.179663 BFGS: 880 14:58:59 2.208081 0.178404 BFGS: 881 14:58:59 2.181415 0.177148 BFGS: 882 14:58:59 2.154937 0.175896 BFGS: 883 14:58:59 2.128646 0.174647 BFGS: 884 14:58:59 2.102543 0.173402 BFGS: 885 14:58:59 2.076625 0.172160 BFGS: 886 14:58:59 2.050894 0.170922 BFGS: 887 14:58:59 2.025349 0.169687 BFGS: 888 14:58:59 1.999988 0.168456 BFGS: 889 14:58:59 1.974812 0.167228 BFGS: 890 14:58:59 1.949820 0.166003 BFGS: 891 14:58:59 1.925011 0.164782 BFGS: 892 14:58:59 1.900385 0.163565 BFGS: 893 14:58:59 1.875941 0.162351 BFGS: 894 14:58:59 1.851679 0.161140 BFGS: 895 14:58:59 1.827599 0.159933 BFGS: 896 14:58:59 1.803700 0.158729 BFGS: 897 14:58:59 1.779980 0.157528 BFGS: 898 14:58:59 1.756441 0.156331 BFGS: 899 14:58:59 1.733081 0.155137 BFGS: 900 14:58:59 1.709900 0.153946 BFGS: 901 14:58:59 1.686897 0.152759 BFGS: 902 14:58:59 1.664072 0.151575 BFGS: 903 14:58:59 1.641424 0.150394 BFGS: 904 14:58:59 1.618953 0.149217 BFGS: 905 14:58:59 1.596659 0.148043 BFGS: 906 14:58:59 1.574540 0.146872 BFGS: 907 14:58:59 1.552597 0.145704 BFGS: 908 14:58:59 1.530829 0.144540 BFGS: 909 14:58:59 1.509235 0.143379 BFGS: 910 14:58:59 1.487815 0.142221 BFGS: 911 14:58:59 1.466569 0.141066 BFGS: 912 14:58:59 1.445495 0.139915 BFGS: 913 14:58:59 1.424594 0.138766 BFGS: 914 14:58:59 1.403865 0.137621 BFGS: 915 14:58:59 1.383308 0.136479 BFGS: 916 14:58:59 1.362921 0.135340 BFGS: 917 14:58:59 1.342705 0.134205 BFGS: 918 14:58:59 1.322660 0.133072 BFGS: 919 14:58:59 1.302783 0.131943 BFGS: 920 14:58:59 1.283077 0.130816 BFGS: 921 14:58:59 1.263538 0.129693 BFGS: 922 14:58:59 1.244169 0.128573 BFGS: 923 14:58:59 1.224967 0.127456 BFGS: 924 14:58:59 1.205932 0.126341 BFGS: 925 14:58:59 1.187064 0.125230 BFGS: 926 14:58:59 1.168363 0.124122 BFGS: 927 14:58:59 1.149827 0.123018 BFGS: 928 14:59:00 1.131457 0.121916 BFGS: 929 14:59:00 1.113252 0.120817 BFGS: 930 14:59:00 1.095212 0.119721 BFGS: 931 14:59:00 1.077336 0.118628 BFGS: 932 14:59:00 1.059623 0.117538 BFGS: 933 14:59:00 1.042074 0.116451 BFGS: 934 14:59:00 1.024688 0.115367 BFGS: 935 14:59:00 1.007464 0.114286 BFGS: 936 14:59:00 0.990402 0.113208 BFGS: 937 14:59:00 0.973502 0.112133 BFGS: 938 14:59:00 0.956762 0.111060 BFGS: 939 14:59:00 0.940183 0.109991 BFGS: 940 14:59:00 0.923765 0.108925 BFGS: 941 14:59:00 0.907506 0.107861 BFGS: 942 14:59:00 0.891406 0.106800 BFGS: 943 14:59:00 0.875466 0.105742 BFGS: 944 14:59:00 0.859683 0.104687 BFGS: 945 14:59:00 0.844059 0.103635 BFGS: 946 14:59:00 0.828593 0.102586 BFGS: 947 14:59:00 0.813283 0.101540 BFGS: 948 14:59:00 0.798131 0.100496 BFGS: 949 14:59:00 0.783134 0.099455 BFGS: 950 14:59:00 0.768294 0.098417 BFGS: 951 14:59:00 0.753609 0.097382 BFGS: 952 14:59:00 0.739079 0.096350 BFGS: 953 14:59:00 0.724704 0.095320 BFGS: 954 14:59:00 0.710483 0.094293 BFGS: 955 14:59:00 0.696416 0.093269 BFGS: 956 14:59:00 0.682502 0.092248 BFGS: 957 14:59:00 0.668741 0.091229 BFGS: 958 14:59:00 0.655133 0.090213 BFGS: 959 14:59:00 0.641677 0.089200 BFGS: 960 14:59:00 0.628373 0.088189 BFGS: 961 14:59:00 0.615220 0.087182 BFGS: 962 14:59:00 0.602219 0.086177 BFGS: 963 14:59:00 0.589367 0.085174 BFGS: 964 14:59:00 0.576666 0.084174 BFGS: 965 14:59:00 0.564115 0.083177 BFGS: 966 14:59:00 0.551713 0.082183 BFGS: 967 14:59:00 0.539460 0.081191 BFGS: 968 14:59:00 0.527355 0.080202 BFGS: 969 14:59:00 0.515399 0.079216 BFGS: 970 14:59:00 0.503591 0.078232 BFGS: 971 14:59:00 0.491930 0.077250 BFGS: 972 14:59:00 0.480415 0.076272 BFGS: 973 14:59:00 0.469048 0.075296 BFGS: 974 14:59:00 0.457826 0.074322 BFGS: 975 14:59:00 0.446751 0.073351 BFGS: 976 14:59:00 0.435821 0.072383 BFGS: 977 14:59:01 0.425036 0.071417 BFGS: 978 14:59:01 0.414396 0.070454 BFGS: 979 14:59:01 0.403900 0.069494 BFGS: 980 14:59:01 0.393547 0.068535 BFGS: 981 14:59:01 0.383339 0.067580 BFGS: 982 14:59:01 0.373273 0.066627 BFGS: 983 14:59:01 0.363351 0.065676 BFGS: 984 14:59:01 0.353570 0.064728 BFGS: 985 14:59:01 0.343932 0.063783 BFGS: 986 14:59:01 0.334435 0.062840 BFGS: 987 14:59:01 0.325080 0.061899 BFGS: 988 14:59:01 0.315866 0.060961 BFGS: 989 14:59:01 0.306792 0.060025 BFGS: 990 14:59:01 0.297858 0.059092 BFGS: 991 14:59:01 0.289064 0.058161 BFGS: 992 14:59:01 0.280409 0.057233 BFGS: 993 14:59:01 0.271894 0.056307 BFGS: 994 14:59:01 0.263517 0.055384 BFGS: 995 14:59:01 0.255279 0.054463 BFGS: 996 14:59:01 0.247178 0.053544 BFGS: 997 14:59:01 0.239215 0.052628 BFGS: 998 14:59:01 0.231390 0.051714 BFGS: 999 14:59:01 0.223701 0.050803 BFGS: 1000 14:59:01 0.216149 0.049894 BFGS: 1001 14:59:01 0.208733 0.048987 BFGS: 1002 14:59:01 0.201453 0.048082 BFGS: 1003 14:59:01 0.194308 0.047181 BFGS: 1004 14:59:01 0.187298 0.046281 BFGS: 1005 14:59:01 0.180423 0.045384 BFGS: 1006 14:59:01 0.173683 0.044489 BFGS: 1007 14:59:01 0.167077 0.043596 BFGS: 1008 14:59:01 0.160604 0.042706 BFGS: 1009 14:59:01 0.154265 0.041818 BFGS: 1010 14:59:01 0.148059 0.040932 BFGS: 1011 14:59:01 0.141985 0.040049 BFGS: 1012 14:59:01 0.136044 0.039167 BFGS: 1013 14:59:01 0.130235 0.038289 BFGS: 1014 14:59:01 0.124557 0.037412 BFGS: 1015 14:59:01 0.119011 0.036538 BFGS: 1016 14:59:01 0.113596 0.035666 BFGS: 1017 14:59:01 0.108311 0.034796 BFGS: 1018 14:59:01 0.103157 0.033928 BFGS: 1019 14:59:01 0.098133 0.033063 BFGS: 1020 14:59:01 0.093238 0.032200 BFGS: 1021 14:59:01 0.088473 0.031339 BFGS: 1022 14:59:01 0.083836 0.030480 BFGS: 1023 14:59:01 0.079329 0.029624 BFGS: 1024 14:59:01 0.074949 0.028770 BFGS: 1025 14:59:01 0.070698 0.027917 BFGS: 1026 14:59:02 0.066574 0.027068 BFGS: 1027 14:59:02 0.062577 0.026220 BFGS: 1028 14:59:02 0.058708 0.025374 BFGS: 1029 14:59:02 0.054965 0.024531 BFGS: 1030 14:59:02 0.051348 0.023690 BFGS: 1031 14:59:02 0.047858 0.022851 BFGS: 1032 14:59:02 0.044493 0.022014 BFGS: 1033 14:59:02 0.041253 0.021179 BFGS: 1034 14:59:02 0.038139 0.020347 BFGS: 1035 14:59:02 0.035149 0.019516 BFGS: 1036 14:59:02 0.032284 0.018688 BFGS: 1037 14:59:02 0.029543 0.017861 BFGS: 1038 14:59:02 0.026926 0.017037 BFGS: 1039 14:59:02 0.024432 0.016215 BFGS: 1040 14:59:02 0.022061 0.015395 BFGS: 1041 14:59:02 0.019813 0.014577 BFGS: 1042 14:59:02 0.017688 0.013762 BFGS: 1043 14:59:02 0.015684 0.012948 BFGS: 1044 14:59:02 0.013803 0.012136 BFGS: 1045 14:59:02 0.012043 0.011327 BFGS: 1046 14:59:02 0.010405 0.010519 BFGS: 1047 14:59:02 0.008888 0.009714 BFGS: 1048 14:59:02 0.007491 0.008910 BFGS: 1049 14:59:02 0.006214 0.008109 BFGS: 1050 14:59:02 0.005058 0.007309 BFGS: 1051 14:59:02 0.004022 0.006512 BFGS: 1052 14:59:02 0.003104 0.005717 BFGS: 1053 14:59:02 0.002306 0.004923 BFGS: 1054 14:59:02 0.001627 0.004132 BFGS: 1055 14:59:02 0.001067 0.003343 BFGS: 1056 14:59:02 0.000624 0.002555 BFGS: 1057 14:59:02 0.000300 0.001770 BFGS: 1058 14:59:02 0.000093 0.000986 BFGS: 1059 14:59:02 0.000004 0.000205 BFGS: 1060 14:59:02 0.000000 0.000000 BFGS: 1061 14:59:02 0.000000 0.000000 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