element(s): ['C'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5124', '1.6642254', '0.062750617'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0.06275062]] spacegroup = 194 cell = [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]] ========================================= Step Time Energy fmax BFGS: 0 16:16:51 527.429032 209.311052 BFGS: 1 16:16:51 497.667766 192.194580 BFGS: 2 16:16:51 481.419862 192.069408 BFGS: 3 16:16:51 455.574232 175.861522 BFGS: 4 16:16:51 433.020359 163.980530 BFGS: 5 16:16:51 413.756135 153.977295 BFGS: 6 16:16:51 397.725204 145.626638 BFGS: 7 16:16:51 384.820056 138.809285 BFGS: 8 16:16:51 374.629373 133.290435 BFGS: 9 16:16:51 366.542343 128.760561 BFGS: 10 16:16:51 359.941425 124.931974 BFGS: 11 16:16:51 354.332434 121.593019 BFGS: 12 16:16:51 349.366366 118.836888 BFGS: 13 16:16:51 344.814906 117.782198 BFGS: 14 16:16:51 340.551830 116.664870 BFGS: 15 16:16:51 336.473710 115.417513 BFGS: 16 16:16:51 332.518119 114.021504 BFGS: 17 16:16:51 328.645246 112.478565 BFGS: 18 16:16:51 324.828044 110.802917 BFGS: 19 16:16:51 321.046188 109.043217 BFGS: 20 16:16:51 317.285435 107.238428 BFGS: 21 16:16:51 313.535405 105.363602 BFGS: 22 16:16:51 309.801259 103.459882 BFGS: 23 16:16:51 306.069221 101.484468 BFGS: 24 16:16:51 302.331139 99.444265 BFGS: 25 16:16:51 298.581688 97.349865 BFGS: 26 16:16:51 294.815358 95.208263 BFGS: 27 16:16:51 291.028528 93.028307 BFGS: 28 16:16:51 287.217512 90.823624 BFGS: 29 16:16:51 283.379527 88.634836 BFGS: 30 16:16:51 279.528597 86.452827 BFGS: 31 16:16:51 275.644675 84.919033 BFGS: 32 16:16:51 271.743925 83.527929 BFGS: 33 16:16:51 267.812701 82.158057 BFGS: 34 16:16:51 263.869275 80.784645 BFGS: 35 16:16:51 259.898787 79.412925 BFGS: 36 16:16:51 255.916664 78.036742 BFGS: 37 16:16:51 251.933671 76.656713 BFGS: 38 16:16:51 247.935754 75.277415 BFGS: 39 16:16:51 243.939323 73.894338 BFGS: 40 16:16:51 239.936655 72.511429 BFGS: 41 16:16:51 235.938638 71.138434 BFGS: 42 16:16:51 231.937568 69.764513 BFGS: 43 16:16:51 227.950583 68.387824 BFGS: 44 16:16:51 223.972576 67.010222 BFGS: 45 16:16:51 220.013641 65.631757 BFGS: 46 16:16:51 216.073761 64.282844 BFGS: 47 16:16:51 212.151604 62.940586 BFGS: 48 16:16:51 208.255112 61.600009 BFGS: 49 16:16:51 204.386734 60.262181 BFGS: 50 16:16:51 200.551035 58.928141 BFGS: 51 16:16:51 196.751420 57.598953 BFGS: 52 16:16:51 192.990304 56.283889 BFGS: 53 16:16:51 189.286596 54.984190 BFGS: 54 16:16:51 185.637770 53.738477 BFGS: 55 16:16:51 182.027875 52.506639 BFGS: 56 16:16:51 178.471729 51.304641 BFGS: 57 16:16:51 174.975784 50.120180 BFGS: 58 16:16:51 171.535573 48.950794 BFGS: 59 16:16:51 168.152511 47.796902 BFGS: 60 16:16:51 164.827929 46.658877 BFGS: 61 16:16:51 161.562952 45.537039 BFGS: 62 16:16:51 158.358671 44.443758 BFGS: 63 16:16:51 155.216474 43.378151 BFGS: 64 16:16:51 152.134325 42.335883 BFGS: 65 16:16:51 149.110971 41.354054 BFGS: 66 16:16:51 146.135701 40.393323 BFGS: 67 16:16:51 143.210625 39.453393 BFGS: 68 16:16:51 140.337159 38.534023 BFGS: 69 16:16:51 137.521438 37.641145 BFGS: 70 16:16:51 134.768222 36.774242 BFGS: 71 16:16:51 132.070321 35.939925 BFGS: 72 16:16:51 129.424537 35.120607 BFGS: 73 16:16:51 126.831306 34.316220 BFGS: 74 16:16:51 124.290523 33.526614 BFGS: 75 16:16:51 121.801917 32.751608 BFGS: 76 16:16:51 119.365137 31.991005 BFGS: 77 16:16:51 116.979676 31.256005 BFGS: 78 16:16:51 114.642141 30.564217 BFGS: 79 16:16:51 112.349248 29.886851 BFGS: 80 16:16:51 110.100230 29.223737 BFGS: 81 16:16:51 107.894986 28.572945 BFGS: 82 16:16:51 105.734524 27.934486 BFGS: 83 16:16:51 103.618918 27.308224 BFGS: 84 16:16:51 101.547864 26.693963 BFGS: 85 16:16:51 99.520902 26.091481 BFGS: 86 16:16:51 97.537500 25.500544 BFGS: 87 16:16:51 95.597089 24.920915 BFGS: 88 16:16:51 93.698988 24.359339 BFGS: 89 16:16:51 91.841688 23.813624 BFGS: 90 16:16:51 90.024298 23.278136 BFGS: 91 16:16:51 88.246355 22.752672 BFGS: 92 16:16:51 86.507341 22.237022 BFGS: 93 16:16:51 84.806715 21.730974 BFGS: 94 16:16:51 83.143785 21.234851 BFGS: 95 16:16:51 81.516487 20.748191 BFGS: 96 16:16:51 79.924113 20.270377 BFGS: 97 16:16:51 78.366891 19.801364 BFGS: 98 16:16:51 76.844311 19.344919 BFGS: 99 16:16:51 75.361443 18.900464 BFGS: 100 16:16:51 73.918384 18.466344 BFGS: 101 16:16:51 72.512344 18.041831 BFGS: 102 16:16:51 71.141364 17.626389 BFGS: 103 16:16:51 69.803982 17.219600 BFGS: 104 16:16:51 68.499046 16.821124 BFGS: 105 16:16:51 67.225598 16.430665 BFGS: 106 16:16:51 65.982806 16.047965 BFGS: 107 16:16:51 64.769923 15.672787 BFGS: 108 16:16:51 63.586263 15.304912 BFGS: 109 16:16:51 62.431097 14.952347 BFGS: 110 16:16:51 61.302836 14.624798 BFGS: 111 16:16:51 60.198823 14.315249 BFGS: 112 16:16:51 59.116655 14.010805 BFGS: 113 16:16:51 58.056571 13.711468 BFGS: 114 16:16:52 57.018620 13.417203 BFGS: 115 16:16:52 56.002720 13.127951 BFGS: 116 16:16:52 55.007535 12.867498 BFGS: 117 16:16:52 54.031872 12.611652 BFGS: 118 16:16:52 53.076354 12.360543 BFGS: 119 16:16:52 52.140746 12.114097 BFGS: 120 16:16:52 51.224532 11.872169 BFGS: 121 16:16:52 50.327245 11.634623 BFGS: 122 16:16:52 49.448452 11.401335 BFGS: 123 16:16:52 48.587752 11.172186 BFGS: 124 16:16:52 47.744766 10.947066 BFGS: 125 16:16:52 46.919133 10.725868 BFGS: 126 16:16:52 46.110508 10.508490 BFGS: 127 16:16:52 45.318561 10.294836 BFGS: 128 16:16:52 44.542973 10.084812 BFGS: 129 16:16:52 43.783436 9.878327 BFGS: 130 16:16:52 43.039528 9.685253 BFGS: 131 16:16:52 42.309760 9.503292 BFGS: 132 16:16:52 41.593416 9.324118 BFGS: 133 16:16:52 40.890412 9.147693 BFGS: 134 16:16:52 40.200637 8.973976 BFGS: 135 16:16:52 39.523958 8.802920 BFGS: 136 16:16:52 38.860228 8.634478 BFGS: 137 16:16:52 38.209287 8.468602 BFGS: 138 16:16:52 37.570970 8.305242 BFGS: 139 16:16:52 36.945107 8.144349 BFGS: 140 16:16:52 36.331523 7.985874 BFGS: 141 16:16:52 35.729845 7.839715 BFGS: 142 16:16:52 35.138275 7.699137 BFGS: 143 16:16:52 34.556442 7.560435 BFGS: 144 16:16:52 33.984272 7.427622 BFGS: 145 16:16:52 33.421291 7.299581 BFGS: 146 16:16:52 32.867558 7.173355 BFGS: 147 16:16:52 32.323034 7.048918 BFGS: 148 16:16:52 31.787661 6.926243 BFGS: 149 16:16:52 31.261369 6.805304 BFGS: 150 16:16:52 30.744077 6.686071 BFGS: 151 16:16:52 30.235697 6.568516 BFGS: 152 16:16:52 29.736132 6.452609 BFGS: 153 16:16:52 29.245285 6.338322 BFGS: 154 16:16:52 28.763053 6.225626 BFGS: 155 16:16:52 28.289332 6.114491 BFGS: 156 16:16:52 27.824015 6.004889 BFGS: 157 16:16:52 27.366998 5.896793 BFGS: 158 16:16:52 26.918173 5.790175 BFGS: 159 16:16:52 26.477435 5.685008 BFGS: 160 16:16:52 26.044679 5.581264 BFGS: 161 16:16:52 25.619800 5.478919 BFGS: 162 16:16:52 25.202695 5.377946 BFGS: 163 16:16:52 24.793262 5.278321 BFGS: 164 16:16:52 24.391401 5.180018 BFGS: 165 16:16:52 23.997011 5.083015 BFGS: 166 16:16:52 23.609995 4.987288 BFGS: 167 16:16:52 23.230257 4.892814 BFGS: 168 16:16:52 22.857701 4.799570 BFGS: 169 16:16:52 22.492232 4.708918 BFGS: 170 16:16:52 22.133327 4.632191 BFGS: 171 16:16:52 21.780262 4.556406 BFGS: 172 16:16:52 21.433013 4.481550 BFGS: 173 16:16:52 21.091549 4.407609 BFGS: 174 16:16:52 20.755833 4.334573 BFGS: 175 16:16:52 20.425825 4.262426 BFGS: 176 16:16:52 20.101480 4.191157 BFGS: 177 16:16:52 19.782751 4.120752 BFGS: 178 16:16:52 19.469491 4.057359 BFGS: 179 16:16:52 19.161339 4.000138 BFGS: 180 16:16:52 18.858309 3.943651 BFGS: 181 16:16:52 18.560288 3.887877 BFGS: 182 16:16:52 18.267169 3.832801 BFGS: 183 16:16:52 17.978858 3.778406 BFGS: 184 16:16:52 17.695209 3.725364 BFGS: 185 16:16:52 17.415696 3.674085 BFGS: 186 16:16:52 17.140286 3.623477 BFGS: 187 16:16:52 16.868883 3.573522 BFGS: 188 16:16:52 16.601398 3.524205 BFGS: 189 16:16:52 16.337751 3.475510 BFGS: 190 16:16:52 16.077868 3.427424 BFGS: 191 16:16:52 15.821680 3.379933 BFGS: 192 16:16:52 15.569122 3.333025 BFGS: 193 16:16:52 15.320134 3.286688 BFGS: 194 16:16:52 15.074658 3.240912 BFGS: 195 16:16:52 14.832639 3.195684 BFGS: 196 16:16:52 14.594028 3.150995 BFGS: 197 16:16:52 14.358773 3.106835 BFGS: 198 16:16:52 14.126828 3.063194 BFGS: 199 16:16:52 13.898147 3.020063 BFGS: 200 16:16:52 13.672688 2.977433 BFGS: 201 16:16:52 13.450406 2.935296 BFGS: 202 16:16:52 13.231262 2.893644 BFGS: 203 16:16:52 13.015215 2.852467 BFGS: 204 16:16:52 12.802227 2.811759 BFGS: 205 16:16:52 12.592261 2.771511 BFGS: 206 16:16:52 12.385280 2.731717 BFGS: 207 16:16:52 12.181248 2.692368 BFGS: 208 16:16:52 11.980130 2.653459 BFGS: 209 16:16:52 11.781893 2.614982 BFGS: 210 16:16:52 11.586503 2.576930 BFGS: 211 16:16:52 11.393927 2.539297 BFGS: 212 16:16:52 11.204133 2.502077 BFGS: 213 16:16:52 11.017090 2.465263 BFGS: 214 16:16:52 10.832768 2.428849 BFGS: 215 16:16:52 10.651135 2.392829 BFGS: 216 16:16:52 10.472162 2.357197 BFGS: 217 16:16:52 10.295821 2.321949 BFGS: 218 16:16:52 10.122081 2.287077 BFGS: 219 16:16:52 9.950916 2.252577 BFGS: 220 16:16:52 9.782298 2.218444 BFGS: 221 16:16:52 9.616198 2.184671 BFGS: 222 16:16:52 9.452591 2.151254 BFGS: 223 16:16:52 9.291449 2.118188 BFGS: 224 16:16:52 9.132748 2.085468 BFGS: 225 16:16:52 8.976460 2.053089 BFGS: 226 16:16:52 8.822562 2.021047 BFGS: 227 16:16:52 8.671028 1.989335 BFGS: 228 16:16:52 8.521833 1.957952 BFGS: 229 16:16:52 8.374954 1.926890 BFGS: 230 16:16:52 8.230366 1.896147 BFGS: 231 16:16:52 8.088047 1.865718 BFGS: 232 16:16:52 7.947972 1.835598 BFGS: 233 16:16:52 7.810120 1.805784 BFGS: 234 16:16:52 7.674468 1.776271 BFGS: 235 16:16:52 7.540994 1.747056 BFGS: 236 16:16:52 7.409675 1.718134 BFGS: 237 16:16:52 7.280490 1.689502 BFGS: 238 16:16:52 7.153418 1.661155 BFGS: 239 16:16:52 7.028438 1.633091 BFGS: 240 16:16:52 6.905530 1.605305 BFGS: 241 16:16:52 6.784672 1.577793 BFGS: 242 16:16:52 6.665844 1.550553 BFGS: 243 16:16:52 6.549009 1.524906 BFGS: 244 16:16:52 6.434008 1.501691 BFGS: 245 16:16:52 6.320848 1.478747 BFGS: 246 16:16:52 6.209489 1.456066 BFGS: 247 16:16:52 6.099897 1.433640 BFGS: 248 16:16:52 5.992039 1.411462 BFGS: 249 16:16:52 5.885884 1.389525 BFGS: 250 16:16:52 5.781405 1.367822 BFGS: 251 16:16:52 5.678576 1.346349 BFGS: 252 16:16:52 5.577372 1.325099 BFGS: 253 16:16:52 5.477770 1.304067 BFGS: 254 16:16:52 5.379747 1.283249 BFGS: 255 16:16:52 5.283284 1.262641 BFGS: 256 16:16:52 5.188361 1.242237 BFGS: 257 16:16:52 5.094958 1.222035 BFGS: 258 16:16:52 5.003056 1.202031 BFGS: 259 16:16:52 4.912640 1.182220 BFGS: 260 16:16:52 4.823691 1.162600 BFGS: 261 16:16:52 4.736193 1.143167 BFGS: 262 16:16:52 4.650131 1.123919 BFGS: 263 16:16:52 4.565489 1.104852 BFGS: 264 16:16:52 4.482252 1.085964 BFGS: 265 16:16:52 4.400405 1.067252 BFGS: 266 16:16:52 4.319935 1.048712 BFGS: 267 16:16:52 4.240827 1.030344 BFGS: 268 16:16:52 4.163068 1.012144 BFGS: 269 16:16:52 4.086641 0.994657 BFGS: 270 16:16:52 4.011347 0.980809 BFGS: 271 16:16:52 3.936921 0.967104 BFGS: 272 16:16:52 3.863357 0.953536 BFGS: 273 16:16:52 3.790649 0.940104 BFGS: 274 16:16:52 3.718792 0.926804 BFGS: 275 16:16:52 3.647783 0.913634 BFGS: 276 16:16:52 3.577619 0.900591 BFGS: 277 16:16:52 3.508297 0.887673 BFGS: 278 16:16:52 3.439814 0.874877 BFGS: 279 16:16:52 3.372168 0.862203 BFGS: 280 16:16:52 3.305355 0.849646 BFGS: 281 16:16:52 3.239375 0.837207 BFGS: 282 16:16:52 3.174223 0.824882 BFGS: 283 16:16:52 3.109899 0.812670 BFGS: 284 16:16:52 3.046398 0.800571 BFGS: 285 16:16:52 2.983719 0.788581 BFGS: 286 16:16:52 2.921857 0.776699 BFGS: 287 16:16:52 2.860811 0.764925 BFGS: 288 16:16:52 2.800576 0.753256 BFGS: 289 16:16:52 2.741150 0.741692 BFGS: 290 16:16:52 2.682529 0.730230 BFGS: 291 16:16:52 2.624709 0.718870 BFGS: 292 16:16:52 2.567685 0.707610 BFGS: 293 16:16:52 2.511455 0.696449 BFGS: 294 16:16:52 2.456014 0.685385 BFGS: 295 16:16:52 2.401358 0.674419 BFGS: 296 16:16:52 2.347482 0.663548 BFGS: 297 16:16:52 2.294382 0.652771 BFGS: 298 16:16:52 2.242053 0.642087 BFGS: 299 16:16:52 2.190490 0.631495 BFGS: 300 16:16:52 2.139689 0.620995 BFGS: 301 16:16:52 2.089646 0.610584 BFGS: 302 16:16:52 2.040354 0.600262 BFGS: 303 16:16:52 1.991810 0.590028 BFGS: 304 16:16:52 1.944008 0.579882 BFGS: 305 16:16:52 1.896942 0.569821 BFGS: 306 16:16:52 1.850609 0.559845 BFGS: 307 16:16:52 1.805003 0.549953 BFGS: 308 16:16:52 1.760119 0.540144 BFGS: 309 16:16:52 1.715951 0.530418 BFGS: 310 16:16:53 1.672495 0.520773 BFGS: 311 16:16:53 1.629745 0.511208 BFGS: 312 16:16:53 1.587696 0.501723 BFGS: 313 16:16:53 1.546343 0.492316 BFGS: 314 16:16:53 1.505681 0.482988 BFGS: 315 16:16:53 1.465705 0.473737 BFGS: 316 16:16:53 1.426409 0.464561 BFGS: 317 16:16:53 1.387789 0.455462 BFGS: 318 16:16:53 1.349838 0.446437 BFGS: 319 16:16:53 1.312553 0.437485 BFGS: 320 16:16:53 1.275928 0.428607 BFGS: 321 16:16:53 1.239957 0.419802 BFGS: 322 16:16:53 1.204636 0.411067 BFGS: 323 16:16:53 1.169961 0.402404 BFGS: 324 16:16:53 1.135925 0.393811 BFGS: 325 16:16:53 1.102523 0.385287 BFGS: 326 16:16:53 1.069752 0.376832 BFGS: 327 16:16:53 1.037606 0.368445 BFGS: 328 16:16:53 1.006079 0.360125 BFGS: 329 16:16:53 0.975168 0.351872 BFGS: 330 16:16:53 0.944867 0.343685 BFGS: 331 16:16:53 0.915172 0.335564 BFGS: 332 16:16:53 0.886078 0.327507 BFGS: 333 16:16:53 0.857579 0.319514 BFGS: 334 16:16:53 0.829672 0.311584 BFGS: 335 16:16:53 0.802352 0.303717 BFGS: 336 16:16:53 0.775614 0.295913 BFGS: 337 16:16:53 0.749453 0.288170 BFGS: 338 16:16:53 0.723865 0.280488 BFGS: 339 16:16:53 0.698846 0.272866 BFGS: 340 16:16:53 0.674390 0.265304 BFGS: 341 16:16:53 0.650494 0.257801 BFGS: 342 16:16:53 0.627153 0.250357 BFGS: 343 16:16:53 0.604363 0.242971 BFGS: 344 16:16:53 0.582119 0.235643 BFGS: 345 16:16:53 0.560417 0.228371 BFGS: 346 16:16:53 0.539253 0.221156 BFGS: 347 16:16:53 0.518622 0.213997 BFGS: 348 16:16:53 0.498521 0.206893 BFGS: 349 16:16:53 0.478944 0.199844 BFGS: 350 16:16:53 0.459889 0.192850 BFGS: 351 16:16:53 0.441350 0.185909 BFGS: 352 16:16:53 0.423325 0.179022 BFGS: 353 16:16:53 0.405808 0.172728 BFGS: 354 16:16:53 0.388795 0.169336 BFGS: 355 16:16:53 0.372284 0.165973 BFGS: 356 16:16:53 0.356269 0.162638 BFGS: 357 16:16:53 0.340747 0.159333 BFGS: 358 16:16:53 0.325715 0.156056 BFGS: 359 16:16:53 0.311167 0.152808 BFGS: 360 16:16:53 0.297101 0.149587 BFGS: 361 16:16:53 0.283512 0.146395 BFGS: 362 16:16:53 0.270398 0.143230 BFGS: 363 16:16:53 0.257753 0.140092 BFGS: 364 16:16:53 0.245575 0.136981 BFGS: 365 16:16:53 0.233859 0.133897 BFGS: 366 16:16:53 0.222603 0.130839 BFGS: 367 16:16:53 0.211802 0.127808 BFGS: 368 16:16:53 0.201452 0.124803 BFGS: 369 16:16:53 0.191552 0.121823 BFGS: 370 16:16:53 0.182096 0.118870 BFGS: 371 16:16:53 0.173081 0.115941 BFGS: 372 16:16:53 0.164504 0.113038 BFGS: 373 16:16:53 0.156361 0.110160 BFGS: 374 16:16:53 0.148649 0.107307 BFGS: 375 16:16:53 0.141365 0.104478 BFGS: 376 16:16:53 0.134504 0.101673 BFGS: 377 16:16:53 0.128055 0.098893 BFGS: 378 16:16:53 0.121841 0.096136 BFGS: 379 16:16:53 0.115798 0.093404 BFGS: 380 16:16:53 0.109924 0.090694 BFGS: 381 16:16:53 0.104217 0.088009 BFGS: 382 16:16:53 0.098677 0.085346 BFGS: 383 16:16:53 0.093303 0.082707 BFGS: 384 16:16:53 0.088093 0.080090 BFGS: 385 16:16:53 0.083045 0.077496 BFGS: 386 16:16:53 0.078159 0.074924 BFGS: 387 16:16:53 0.073434 0.072375 BFGS: 388 16:16:53 0.068867 0.071221 BFGS: 389 16:16:53 0.064459 0.070039 BFGS: 390 16:16:53 0.060207 0.068811 BFGS: 391 16:16:53 0.056111 0.067537 BFGS: 392 16:16:53 0.052170 0.066219 BFGS: 393 16:16:53 0.048381 0.064857 BFGS: 394 16:16:53 0.044745 0.063453 BFGS: 395 16:16:53 0.041259 0.062007 BFGS: 396 16:16:53 0.037924 0.060520 BFGS: 397 16:16:53 0.034737 0.058993 BFGS: 398 16:16:53 0.031697 0.057425 BFGS: 399 16:16:53 0.028804 0.055818 BFGS: 400 16:16:53 0.026056 0.054171 BFGS: 401 16:16:53 0.023453 0.052484 BFGS: 402 16:16:53 0.020992 0.050757 BFGS: 403 16:16:53 0.018674 0.048990 BFGS: 404 16:16:53 0.016497 0.047182 BFGS: 405 16:16:53 0.014459 0.045332 BFGS: 406 16:16:53 0.012561 0.043440 BFGS: 407 16:16:53 0.010800 0.041503 BFGS: 408 16:16:53 0.009177 0.039520 BFGS: 409 16:16:53 0.007689 0.037489 BFGS: 410 16:16:53 0.006336 0.035406 BFGS: 411 16:16:53 0.005117 0.033268 BFGS: 412 16:16:53 0.004030 0.031070 BFGS: 413 16:16:53 0.003076 0.028806 BFGS: 414 16:16:53 0.002252 0.026467 BFGS: 415 16:16:53 0.001559 0.024044 BFGS: 416 16:16:53 0.000994 0.021518 BFGS: 417 16:16:53 0.000558 0.018866 BFGS: 418 16:16:53 0.000249 0.016045 BFGS: 419 16:16:53 0.000067 0.012969 BFGS: 420 16:16:53 0.000003 0.002936 BFGS: 421 16:16:53 0.000000 0.000189 BFGS: 422 16:16:53 0.000000 0.000000 BFGS: 423 16:16:53 0.000000 0.000000 Minimization converged after 423 steps. Maximum force component: 1.1380465730810812e-12 eV/Angstrom Maximum stress component: 1.1482036498429162e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.33333333 0.66666667 0.10935992] [0.66666666 0.33333334 0.60935992] [0.66666666 0.33333334 0.89064008] [0.33333333 0.66666667 0.39064008]] cellpar = Cell([[8.023978738151628, 2.43131338739394e-17, -2.5426921878277377e-34], [-4.011989369075814, 6.948969426665513, -1.868820896408862e-34], [-1.359833672880124e-35, -1.5302252967609726e-33, 26.130531543574193]]) forces = [[-3.66719285e-45 -1.69521509e-45 -1.13804657e-12] [ 5.92239790e-49 -2.36775011e-45 -1.13804657e-12] [-5.92239790e-49 2.36775011e-45 1.13804657e-12] [ 3.66719285e-45 1.69521509e-45 1.13804657e-12]] stress = [-4.00295688e-47 -4.00295688e-47 -1.14820365e-14 6.18430162e-49 3.01188417e-50 -8.10070657e-63] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0