element(s): ['C'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4773', '0.15607601'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 16:36:08 -1.307666 13.494954 BFGS: 1 16:36:08 -10.006482 7.152461 BFGS: 2 16:36:09 -13.359637 6.274371 BFGS: 3 16:36:09 -15.313928 5.909553 BFGS: 4 16:36:09 -16.773347 5.609822 BFGS: 5 16:36:10 -17.979088 5.345676 BFGS: 6 16:36:10 -19.028103 5.104734 BFGS: 7 16:36:10 -19.968327 4.880650 BFGS: 8 16:36:10 -94.184744 1.077776 BFGS: 9 16:36:10 -94.271565 1.082130 BFGS: 10 16:36:10 -94.755701 1.079470 BFGS: 11 16:36:10 -95.087354 1.038592 BFGS: 12 16:36:11 -95.331209 0.971182 BFGS: 13 16:36:11 -95.515556 0.882990 BFGS: 14 16:36:11 -95.650767 0.776780 BFGS: 15 16:36:11 -95.738100 0.654151 BFGS: 16 16:36:11 -16.032379 5.780630 BFGS: 17 16:36:11 -95.744984 0.646384 BFGS: 18 16:36:12 -95.751094 0.639609 BFGS: 19 16:36:12 -15.846009 5.779649 BFGS: 20 16:36:12 -95.763189 0.630180 BFGS: 21 16:36:12 -95.773244 0.621681 BFGS: 22 16:36:12 -95.873224 0.508500 BFGS: 23 16:36:12 -14.765374 6.020933 BFGS: 24 16:36:13 -95.881026 0.496462 BFGS: 25 16:36:13 -95.886856 0.486365 BFGS: 26 16:36:13 -14.665876 6.070206 BFGS: 27 16:36:13 -15.364279 5.861245 BFGS: 28 16:36:13 -95.807773 0.595085 BFGS: 29 16:36:14 -95.822731 0.579970 BFGS: 30 16:36:14 -15.360587 5.901666 BFGS: 31 16:36:14 -95.835158 0.565504 BFGS: 32 16:36:14 -95.843221 0.553992 BFGS: 33 16:36:15 -15.415769 5.894731 BFGS: 34 16:36:15 -95.848477 0.545177 BFGS: 35 16:36:15 -95.852343 0.537970 BFGS: 36 16:36:15 -15.361892 5.908901 BFGS: 37 16:36:15 -95.855745 0.531373 BFGS: 38 16:36:15 -95.858554 0.525769 BFGS: 39 16:36:15 -14.991893 6.005444 BFGS: 40 16:36:15 -15.706513 5.791810 BFGS: 41 16:36:15 -95.778396 0.636550 BFGS: 42 16:36:15 -95.792396 0.621562 BFGS: 43 16:36:15 -15.661342 5.827538 BFGS: 44 16:36:15 -95.804256 0.607304 BFGS: 45 16:36:15 -95.812764 0.595611 BFGS: 46 16:36:15 -15.505556 5.883301 BFGS: 47 16:36:15 -95.820368 0.583882 BFGS: 48 16:36:15 -95.826166 0.574075 BFGS: 49 16:36:15 -15.356273 5.922417 BFGS: 50 16:36:15 -95.831868 0.564095 BFGS: 51 16:36:16 -95.836562 0.555531 BFGS: 52 16:36:16 -15.212307 5.949451 BFGS: 53 16:36:16 -95.841905 0.546301 BFGS: 54 16:36:16 -95.846544 0.538179 BFGS: 55 16:36:16 -15.060485 5.972428 BFGS: 56 16:36:16 -15.819560 5.770917 BFGS: 57 16:36:16 -95.769251 0.649709 BFGS: 58 16:36:16 -95.779182 0.636961 BFGS: 59 16:36:16 -15.750024 5.795698 BFGS: 60 16:36:16 -95.788341 0.624622 BFGS: 61 16:36:16 -95.796055 0.613883 BFGS: 62 16:36:16 -15.596599 5.837760 BFGS: 63 16:36:17 -95.804057 0.602420 BFGS: 64 16:36:17 -95.810900 0.592364 BFGS: 65 16:36:17 -15.441104 5.875159 BFGS: 66 16:36:17 -95.818187 0.581623 BFGS: 67 16:36:17 -95.824520 0.572114 BFGS: 68 16:36:17 -15.283726 5.908958 BFGS: 69 16:36:17 -95.831452 0.561893 BFGS: 70 16:36:17 -95.837548 0.552766 BFGS: 71 16:36:18 -15.123607 5.940676 BFGS: 72 16:36:18 -95.844317 0.542914 BFGS: 73 16:36:18 -95.850304 0.534055 BFGS: 74 16:36:18 -14.961164 5.971526 BFGS: 75 16:36:18 -15.772985 5.779005 BFGS: 76 16:36:18 -95.768911 0.642884 BFGS: 77 16:36:18 -95.778533 0.631306 BFGS: 78 16:36:18 -15.678823 5.799025 BFGS: 79 16:36:18 -95.787892 0.619935 BFGS: 80 16:36:18 -95.796051 0.609823 BFGS: 81 16:36:18 -15.508437 5.836679 BFGS: 82 16:36:18 -95.804839 0.598814 BFGS: 83 16:36:18 -95.812527 0.588982 BFGS: 84 16:36:18 -15.342620 5.873298 BFGS: 85 16:36:18 -95.820753 0.578313 BFGS: 86 16:36:18 -95.827973 0.568746 BFGS: 87 16:36:18 -15.182259 5.908949 BFGS: 88 16:36:18 -95.835646 0.558401 BFGS: 89 16:36:18 -95.842404 0.549090 BFGS: 90 16:36:18 -15.027946 5.943656 BFGS: 91 16:36:18 -95.849539 0.539057 BFGS: 92 16:36:18 -95.855843 0.529996 BFGS: 93 16:36:18 -14.879872 5.977418 BFGS: 94 16:36:18 -95.862462 0.520266 BFGS: 95 16:36:18 -95.868330 0.511451 BFGS: 96 16:36:19 15.596523 8.903901 BFGS: 97 16:36:19 -95.873126 0.504851 BFGS: 98 16:36:19 -95.877445 0.498704 BFGS: 99 16:36:19 15.743346 8.933295 BFGS: 100 16:36:19 -95.882168 0.492108 BFGS: 101 16:36:19 -95.886351 0.485983 BFGS: 102 16:36:19 -14.601534 6.060485 BFGS: 103 16:36:19 -95.894027 0.474428 BFGS: 104 16:36:19 -95.899903 0.464581 BFGS: 105 16:36:19 -14.496139 6.107444 BFGS: 106 16:36:19 -15.185869 5.898582 BFGS: 107 16:36:19 -95.817849 0.571298 BFGS: 108 16:36:19 -95.835051 0.555911 BFGS: 109 16:36:19 -15.165480 5.937138 BFGS: 110 16:36:19 -95.850459 0.540617 BFGS: 111 16:36:19 -95.860279 0.528520 BFGS: 112 16:36:19 -15.198362 5.941802 BFGS: 113 16:36:19 -95.867047 0.518644 BFGS: 114 16:36:19 -95.871659 0.510681 BFGS: 115 16:36:19 -15.264749 5.923194 BFGS: 116 16:36:19 -95.874603 0.504842 BFGS: 117 16:36:19 -95.876848 0.499984 BFGS: 118 16:36:19 -15.229045 5.932916 BFGS: 119 16:36:19 -15.528528 5.828856 BFGS: 120 16:36:19 -95.780517 0.609003 BFGS: 121 16:36:19 -95.806783 0.590824 BFGS: 122 16:36:19 -15.457653 5.877774 BFGS: 123 16:36:19 -95.826452 0.574101 BFGS: 124 16:36:19 -95.837923 0.561300 BFGS: 125 16:36:19 -15.532427 5.861820 BFGS: 126 16:36:19 -95.844774 0.551923 BFGS: 127 16:36:19 -95.849286 0.544501 BFGS: 128 16:36:19 -15.581592 5.847414 BFGS: 129 16:36:19 -95.852118 0.539068 BFGS: 130 16:36:19 -95.854220 0.534613 BFGS: 131 16:36:19 -15.561381 5.853027 BFGS: 132 16:36:19 -95.856001 0.530662 BFGS: 133 16:36:19 -95.857454 0.527314 BFGS: 134 16:36:19 -15.429984 5.890487 BFGS: 135 16:36:19 -95.859463 0.522957 BFGS: 136 16:36:19 -15.727777 5.788182 BFGS: 137 16:36:19 -95.859620 0.522843 BFGS: 138 16:36:19 -95.859761 0.522733 BFGS: 139 16:36:19 -15.416234 5.869574 BFGS: 140 16:36:19 -95.872678 0.509634 BFGS: 141 16:36:19 -95.875194 0.503460 BFGS: 142 16:36:19 -15.526996 5.838178 BFGS: 143 16:36:19 -95.875683 0.501192 BFGS: 144 16:36:19 -15.562318 5.820973 BFGS: 145 16:36:20 -15.564988 5.820744 BFGS: 146 16:36:20 -16.576594 5.645967 BFGS: 147 16:36:20 -17.415249 5.471278 BFGS: 148 16:36:20 -18.205500 5.291545 BFGS: 149 16:36:20 -95.271271 0.889665 BFGS: 150 16:36:20 -95.344550 0.894710 BFGS: 151 16:36:20 -95.576591 0.844692 BFGS: 152 16:36:20 -95.635937 0.761563 BFGS: 153 16:36:20 -95.664495 0.701786 BFGS: 154 16:36:20 -16.456685 5.680196 BFGS: 155 16:36:20 -95.691064 0.704669 BFGS: 156 16:36:20 -95.705681 0.702185 BFGS: 157 16:36:20 -95.767682 0.644951 BFGS: 158 16:36:20 -16.326101 5.666954 BFGS: 159 16:36:20 -95.771387 0.641810 BFGS: 160 16:36:20 -95.774620 0.638266 BFGS: 161 16:36:20 -95.864496 0.520719 BFGS: 162 16:36:20 15.499171 8.884427 BFGS: 163 16:36:20 -95.869791 0.514256 BFGS: 164 16:36:20 -95.873844 0.508014 BFGS: 165 16:36:20 -14.750354 6.021003 BFGS: 166 16:36:20 -95.881453 0.494073 BFGS: 167 16:36:20 -15.437455 5.848095 BFGS: 168 16:36:20 -15.488052 5.837014 BFGS: 169 16:36:20 -95.798799 0.610015 BFGS: 170 16:36:20 -95.807556 0.597560 BFGS: 171 16:36:20 -15.444192 5.862060 BFGS: 172 16:36:20 -95.815487 0.586719 BFGS: 173 16:36:20 -95.822440 0.577235 BFGS: 174 16:36:20 -15.259394 5.895166 BFGS: 175 16:36:20 -95.830150 0.566700 BFGS: 176 16:36:20 -95.836936 0.557289 BFGS: 177 16:36:20 -15.099112 5.929859 BFGS: 178 16:36:21 -95.844180 0.547076 BFGS: 179 16:36:21 -95.850576 0.537885 BFGS: 180 16:36:21 -14.949036 5.964016 BFGS: 181 16:36:21 -95.857324 0.527993 BFGS: 182 16:36:21 -95.863301 0.519055 BFGS: 183 16:36:21 15.513562 8.887200 BFGS: 184 16:36:21 -95.869958 0.512793 BFGS: 185 16:36:21 -95.874517 0.506635 BFGS: 186 16:36:21 -14.994918 5.981113 BFGS: 187 16:36:21 -95.881269 0.495002 BFGS: 188 16:36:21 -15.454923 5.842778 BFGS: 189 16:36:21 -15.488060 5.836983 BFGS: 190 16:36:21 -95.791063 0.606956 BFGS: 191 16:36:21 -95.801608 0.598593 BFGS: 192 16:36:21 -15.439014 5.855379 BFGS: 193 16:36:21 -95.827517 0.576164 BFGS: 194 16:36:21 -95.835161 0.562808 BFGS: 195 16:36:21 -15.693652 5.818743 BFGS: 196 16:36:21 -95.837933 0.557533 BFGS: 197 16:36:21 -95.840269 0.553465 BFGS: 198 16:36:21 -15.157887 5.946323 BFGS: 199 16:36:21 -95.846515 0.543895 BFGS: 200 16:36:21 -95.852031 0.535493 BFGS: 201 16:36:21 -14.956742 5.969747 BFGS: 202 16:36:21 -95.858545 0.525904 BFGS: 203 16:36:21 -95.864323 0.517234 BFGS: 204 16:36:21 15.533409 8.891177 BFGS: 205 16:36:21 -95.870608 0.510928 BFGS: 206 16:36:21 -95.875301 0.504851 BFGS: 207 16:36:21 -14.942492 5.995446 BFGS: 208 16:36:21 -95.882967 0.492815 BFGS: 209 16:36:21 -95.887032 0.484441 BFGS: 210 16:36:21 -15.075297 5.963105 BFGS: 211 16:36:21 -15.402050 5.856345 BFGS: 212 16:36:21 -95.806412 0.598626 BFGS: 213 16:36:21 -95.822055 0.582671 BFGS: 214 16:36:21 -15.509241 5.871908 BFGS: 215 16:36:21 -95.832057 0.569941 BFGS: 216 16:36:21 -95.838170 0.560150 BFGS: 217 16:36:21 -15.605657 5.845650 BFGS: 218 16:36:21 -95.841752 0.553492 BFGS: 219 16:36:21 -95.844498 0.548129 BFGS: 220 16:36:21 -15.417167 5.897385 BFGS: 221 16:36:21 -95.848065 0.541561 BFGS: 222 16:36:21 -95.851123 0.535955 BFGS: 223 16:36:21 -15.045278 5.979877 BFGS: 224 16:36:21 -95.856603 0.526918 BFGS: 225 16:36:21 -15.725103 5.788629 BFGS: 226 16:36:21 -95.857047 0.526648 BFGS: 227 16:36:21 -95.857443 0.526351 BFGS: 228 16:36:21 -15.435689 5.863332 BFGS: 229 16:36:21 -95.871139 0.509325 BFGS: 230 16:36:21 -95.872491 0.505672 BFGS: 231 16:36:21 -15.384905 5.884502 BFGS: 232 16:36:21 -95.873937 0.503099 BFGS: 233 16:36:21 -15.570714 5.819617 BFGS: 234 16:36:22 -15.584738 5.816435 BFGS: 235 16:36:22 -95.788229 0.621406 BFGS: 236 16:36:22 -95.797294 0.609841 BFGS: 237 16:36:22 -15.506724 5.837390 BFGS: 238 16:36:22 -95.805943 0.598726 BFGS: 239 16:36:22 -95.813513 0.588867 BFGS: 240 16:36:22 -15.340381 5.874026 BFGS: 241 16:36:22 -95.821630 0.578121 BFGS: 242 16:36:22 -95.828760 0.568507 BFGS: 243 16:36:22 -15.183024 5.909917 BFGS: 244 16:36:22 -95.836326 0.558100 BFGS: 245 16:36:22 -95.842994 0.548746 BFGS: 246 16:36:22 -15.031670 5.944817 BFGS: 247 16:36:22 -95.850029 0.538669 BFGS: 248 16:36:22 -95.856250 0.529580 BFGS: 249 16:36:22 -14.885178 5.978649 BFGS: 250 16:36:22 -95.862787 0.519828 BFGS: 251 16:36:22 -95.868586 0.511001 BFGS: 252 16:36:22 15.602815 8.905120 BFGS: 253 16:36:22 -95.875105 0.504836 BFGS: 254 16:36:22 -95.879480 0.498746 BFGS: 255 16:36:22 -14.942305 5.992643 BFGS: 256 16:36:22 -95.885850 0.487373 BFGS: 257 16:36:22 -15.401623 5.855460 BFGS: 258 16:36:22 -15.434232 5.849675 BFGS: 259 16:36:22 -95.797448 0.600109 BFGS: 260 16:36:22 -95.807521 0.591638 BFGS: 261 16:36:22 -15.377231 5.867457 BFGS: 262 16:36:22 -95.832265 0.569649 BFGS: 263 16:36:22 -95.839990 0.556226 BFGS: 264 16:36:22 -15.643062 5.830404 BFGS: 265 16:36:22 -95.842733 0.550881 BFGS: 266 16:36:22 -95.845022 0.546781 BFGS: 267 16:36:22 -15.113682 5.959353 BFGS: 268 16:36:22 -95.851023 0.537378 BFGS: 269 16:36:22 -95.856327 0.529133 BFGS: 270 16:36:22 -14.911942 5.981218 BFGS: 271 16:36:22 -95.862657 0.519685 BFGS: 272 16:36:22 -95.868278 0.511134 BFGS: 273 16:36:22 15.600961 8.904736 BFGS: 274 16:36:22 -95.874384 0.504887 BFGS: 275 16:36:22 -95.878981 0.498875 BFGS: 276 16:36:22 -14.897849 6.005687 BFGS: 277 16:36:22 -95.886546 0.486965 BFGS: 278 16:36:22 -15.383603 5.857658 BFGS: 279 16:36:22 -15.418086 5.851784 BFGS: 280 16:36:22 -95.796034 0.597780 BFGS: 281 16:36:22 -95.807033 0.589996 BFGS: 282 16:36:22 -15.405294 5.872415 BFGS: 283 16:36:22 -95.833549 0.567655 BFGS: 284 16:36:22 -95.840329 0.555199 BFGS: 285 16:36:22 -15.645328 5.829185 BFGS: 286 16:36:22 -95.842937 0.550265 BFGS: 287 16:36:22 -95.845176 0.546421 BFGS: 288 16:36:22 -15.091357 5.956555 BFGS: 289 16:36:22 -95.851419 0.536857 BFGS: 290 16:36:22 -95.856943 0.528417 BFGS: 291 16:36:22 -14.895912 5.981807 BFGS: 292 16:36:22 -95.863323 0.518873 BFGS: 293 16:36:22 -95.868986 0.510234 BFGS: 294 16:36:23 15.611176 8.906792 BFGS: 295 16:36:23 -95.875144 0.504015 BFGS: 296 16:36:23 -95.879670 0.497995 BFGS: 297 16:36:23 -14.912958 6.001204 BFGS: 298 16:36:23 -95.886823 0.486320 BFGS: 299 16:36:23 -15.384045 5.858209 BFGS: 300 16:36:23 -15.417392 5.852548 BFGS: 301 16:36:23 -95.796330 0.597409 BFGS: 302 16:36:23 -95.807301 0.589698 BFGS: 303 16:36:23 -15.404493 5.873125 BFGS: 304 16:36:23 -95.833778 0.567271 BFGS: 305 16:36:23 -95.840435 0.554940 BFGS: 306 16:36:23 -15.635105 5.831944 BFGS: 307 16:36:23 -95.843098 0.549978 BFGS: 308 16:36:23 -95.845398 0.546078 BFGS: 309 16:36:23 -15.083176 5.956348 BFGS: 310 16:36:23 -95.851694 0.536469 BFGS: 311 16:36:23 -95.857267 0.527978 BFGS: 312 16:36:23 -14.890566 5.982469 BFGS: 313 16:36:23 -95.863647 0.518416 BFGS: 314 16:36:23 -95.869312 0.509764 BFGS: 315 16:36:23 15.616457 8.907852 BFGS: 316 16:36:23 -95.875474 0.503553 BFGS: 317 16:36:23 -95.879980 0.497533 BFGS: 318 16:36:23 -14.913331 6.000924 BFGS: 319 16:36:23 -95.887048 0.485908 BFGS: 320 16:36:23 -15.382007 5.858804 BFGS: 321 16:36:23 -15.415150 5.853173 BFGS: 322 16:36:23 -95.796674 0.597097 BFGS: 323 16:36:23 -95.807604 0.589379 BFGS: 324 16:36:23 -15.401332 5.873657 BFGS: 325 16:36:23 -95.834000 0.566961 BFGS: 326 16:36:23 -95.840662 0.554621 BFGS: 327 16:36:23 -15.632407 5.832587 BFGS: 328 16:36:23 -95.843323 0.549658 BFGS: 329 16:36:23 -95.845624 0.545755 BFGS: 330 16:36:23 -15.080778 5.956924 BFGS: 331 16:36:23 -95.851911 0.536152 BFGS: 332 16:36:23 -95.857477 0.527665 BFGS: 333 16:36:23 -14.888220 5.983022 BFGS: 334 16:36:23 -95.863849 0.518110 BFGS: 335 16:36:23 -95.869507 0.509462 BFGS: 336 16:36:23 15.619801 8.908524 BFGS: 337 16:36:23 -95.875660 0.503254 BFGS: 338 16:36:23 -95.880162 0.497238 BFGS: 339 16:36:23 -14.911275 6.001389 BFGS: 340 16:36:23 -95.887222 0.485620 BFGS: 341 16:36:23 -15.379906 5.859290 BFGS: 342 16:36:23 -15.413028 5.853664 BFGS: 343 16:36:23 -95.796882 0.596817 BFGS: 344 16:36:23 -95.807808 0.589107 BFGS: 345 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-95.880773 0.496252 BFGS: 9810 16:37:42 -14.905533 6.002629 BFGS: 9811 16:37:42 -95.887787 0.484671 BFGS: 9812 16:37:42 -15.373269 5.860862 BFGS: 9813 16:37:42 -15.406264 5.855259 BFGS: 9814 16:37:42 -95.797575 0.595917 BFGS: 9815 16:37:42 -95.808478 0.588228 BFGS: 9816 16:37:42 -15.393666 5.875800 BFGS: 9817 16:37:42 -95.834790 0.565845 BFGS: 9818 16:37:42 -95.841400 0.553560 BFGS: 9819 16:37:42 -15.623840 5.834570 BFGS: 9820 16:37:42 -95.844057 0.548606 BFGS: 9821 16:37:42 -95.846354 0.544706 BFGS: 9822 16:37:42 -15.072066 5.958669 BFGS: 9823 16:37:42 -95.852625 0.535114 BFGS: 9824 16:37:42 -95.858177 0.526634 BFGS: 9825 16:37:42 -14.880064 5.984825 BFGS: 9826 16:37:42 -95.864525 0.517092 BFGS: 9827 16:37:42 -95.870162 0.508456 BFGS: 9828 16:37:42 15.630964 8.910764 BFGS: 9829 16:37:42 -95.876291 0.502259 BFGS: 9830 16:37:42 -95.880773 0.496252 BFGS: 9831 16:37:42 -14.905533 6.002629 BFGS: 9832 16:37:42 -95.887787 0.484671 BFGS: 9833 16:37:42 -15.373269 5.860862 BFGS: 9834 16:37:42 -15.406264 5.855259 BFGS: 9835 16:37:42 -95.797575 0.595917 BFGS: 9836 16:37:42 -95.808478 0.588228 BFGS: 9837 16:37:42 -15.393666 5.875800 BFGS: 9838 16:37:42 -95.834790 0.565845 BFGS: 9839 16:37:42 -95.841400 0.553560 BFGS: 9840 16:37:42 -15.623840 5.834570 BFGS: 9841 16:37:42 -95.844057 0.548606 BFGS: 9842 16:37:42 -95.846354 0.544706 BFGS: 9843 16:37:42 -15.072066 5.958669 BFGS: 9844 16:37:42 -95.852625 0.535114 BFGS: 9845 16:37:42 -95.858177 0.526634 BFGS: 9846 16:37:42 -14.880064 5.984825 BFGS: 9847 16:37:42 -95.864525 0.517092 BFGS: 9848 16:37:42 -95.870162 0.508456 BFGS: 9849 16:37:42 15.630964 8.910764 BFGS: 9850 16:37:42 -95.876291 0.502259 BFGS: 9851 16:37:42 -95.880773 0.496252 BFGS: 9852 16:37:42 -14.905533 6.002629 BFGS: 9853 16:37:42 -95.887787 0.484671 BFGS: 9854 16:37:42 -15.373269 5.860862 BFGS: 9855 16:37:42 -15.406264 5.855259 BFGS: 9856 16:37:42 -95.797575 0.595917 BFGS: 9857 16:37:42 -95.808478 0.588228 BFGS: 9858 16:37:42 -15.393666 5.875800 BFGS: 9859 16:37:42 -95.834790 0.565845 BFGS: 9860 16:37:42 -95.841400 0.553560 BFGS: 9861 16:37:42 -15.623840 5.834570 BFGS: 9862 16:37:42 -95.844057 0.548606 BFGS: 9863 16:37:42 -95.846354 0.544706 BFGS: 9864 16:37:42 -15.072066 5.958669 BFGS: 9865 16:37:42 -95.852625 0.535114 BFGS: 9866 16:37:42 -95.858177 0.526634 BFGS: 9867 16:37:42 -14.880064 5.984825 BFGS: 9868 16:37:42 -95.864525 0.517092 BFGS: 9869 16:37:42 -95.870162 0.508456 BFGS: 9870 16:37:42 15.630964 8.910764 BFGS: 9871 16:37:42 -95.876291 0.502259 BFGS: 9872 16:37:42 -95.880773 0.496252 BFGS: 9873 16:37:42 -14.905533 6.002629 BFGS: 9874 16:37:42 -95.887787 0.484671 BFGS: 9875 16:37:42 -15.373269 5.860862 BFGS: 9876 16:37:42 -15.406264 5.855259 BFGS: 9877 16:37:42 -95.797575 0.595917 BFGS: 9878 16:37:42 -95.808478 0.588228 BFGS: 9879 16:37:42 -15.393666 5.875800 BFGS: 9880 16:37:42 -95.834790 0.565845 BFGS: 9881 16:37:42 -95.841400 0.553560 BFGS: 9882 16:37:42 -15.623840 5.834570 BFGS: 9883 16:37:42 -95.844057 0.548606 BFGS: 9884 16:37:42 -95.846354 0.544706 BFGS: 9885 16:37:42 -15.072066 5.958669 BFGS: 9886 16:37:42 -95.852625 0.535114 BFGS: 9887 16:37:42 -95.858177 0.526634 BFGS: 9888 16:37:42 -14.880064 5.984825 BFGS: 9889 16:37:42 -95.864525 0.517092 BFGS: 9890 16:37:42 -95.870162 0.508456 BFGS: 9891 16:37:42 15.630964 8.910764 BFGS: 9892 16:37:42 -95.876291 0.502259 BFGS: 9893 16:37:42 -95.880773 0.496252 BFGS: 9894 16:37:42 -14.905533 6.002629 BFGS: 9895 16:37:42 -95.887787 0.484671 BFGS: 9896 16:37:42 -15.373269 5.860862 BFGS: 9897 16:37:42 -15.406264 5.855259 BFGS: 9898 16:37:42 -95.797575 0.595917 BFGS: 9899 16:37:42 -95.808478 0.588228 BFGS: 9900 16:37:42 -15.393666 5.875800 BFGS: 9901 16:37:42 -95.834790 0.565845 BFGS: 9902 16:37:42 -95.841400 0.553560 BFGS: 9903 16:37:42 -15.623840 5.834570 BFGS: 9904 16:37:42 -95.844057 0.548606 BFGS: 9905 16:37:42 -95.846354 0.544706 BFGS: 9906 16:37:42 -15.072066 5.958669 BFGS: 9907 16:37:42 -95.852625 0.535114 BFGS: 9908 16:37:42 -95.858177 0.526634 BFGS: 9909 16:37:42 -14.880064 5.984825 BFGS: 9910 16:37:42 -95.864525 0.517092 BFGS: 9911 16:37:42 -95.870162 0.508456 BFGS: 9912 16:37:42 15.630964 8.910764 BFGS: 9913 16:37:42 -95.876291 0.502259 BFGS: 9914 16:37:42 -95.880773 0.496252 BFGS: 9915 16:37:42 -14.905533 6.002629 BFGS: 9916 16:37:42 -95.887787 0.484671 BFGS: 9917 16:37:42 -15.373269 5.860862 BFGS: 9918 16:37:42 -15.406264 5.855259 BFGS: 9919 16:37:42 -95.797575 0.595917 BFGS: 9920 16:37:42 -95.808478 0.588228 BFGS: 9921 16:37:42 -15.393666 5.875800 BFGS: 9922 16:37:42 -95.834790 0.565845 BFGS: 9923 16:37:42 -95.841400 0.553560 BFGS: 9924 16:37:42 -15.623840 5.834570 BFGS: 9925 16:37:42 -95.844057 0.548606 BFGS: 9926 16:37:42 -95.846354 0.544706 BFGS: 9927 16:37:42 -15.072066 5.958669 BFGS: 9928 16:37:42 -95.852625 0.535114 BFGS: 9929 16:37:42 -95.858177 0.526634 BFGS: 9930 16:37:42 -14.880064 5.984825 BFGS: 9931 16:37:42 -95.864525 0.517092 BFGS: 9932 16:37:42 -95.870162 0.508456 BFGS: 9933 16:37:43 15.630964 8.910764 BFGS: 9934 16:37:43 -95.876291 0.502259 BFGS: 9935 16:37:43 -95.880773 0.496252 BFGS: 9936 16:37:43 -14.905533 6.002629 BFGS: 9937 16:37:43 -95.887787 0.484671 BFGS: 9938 16:37:43 -15.373269 5.860862 BFGS: 9939 16:37:43 -15.406264 5.855259 BFGS: 9940 16:37:43 -95.797575 0.595917 BFGS: 9941 16:37:43 -95.808478 0.588228 BFGS: 9942 16:37:43 -15.393666 5.875800 BFGS: 9943 16:37:43 -95.834790 0.565845 BFGS: 9944 16:37:43 -95.841400 0.553560 BFGS: 9945 16:37:43 -15.623840 5.834570 BFGS: 9946 16:37:43 -95.844057 0.548606 BFGS: 9947 16:37:43 -95.846354 0.544706 BFGS: 9948 16:37:43 -15.072066 5.958669 BFGS: 9949 16:37:43 -95.852625 0.535114 BFGS: 9950 16:37:43 -95.858177 0.526634 BFGS: 9951 16:37:43 -14.880064 5.984825 BFGS: 9952 16:37:43 -95.864525 0.517092 BFGS: 9953 16:37:43 -95.870162 0.508456 BFGS: 9954 16:37:43 15.630964 8.910764 BFGS: 9955 16:37:43 -95.876291 0.502259 BFGS: 9956 16:37:43 -95.880773 0.496252 BFGS: 9957 16:37:43 -14.905533 6.002629 BFGS: 9958 16:37:43 -95.887787 0.484671 BFGS: 9959 16:37:43 -15.373269 5.860862 BFGS: 9960 16:37:43 -15.406264 5.855259 BFGS: 9961 16:37:43 -95.797575 0.595917 BFGS: 9962 16:37:43 -95.808478 0.588228 BFGS: 9963 16:37:43 -15.393666 5.875800 BFGS: 9964 16:37:43 -95.834790 0.565845 BFGS: 9965 16:37:43 -95.841400 0.553560 BFGS: 9966 16:37:43 -15.623840 5.834570 BFGS: 9967 16:37:43 -95.844057 0.548606 BFGS: 9968 16:37:43 -95.846354 0.544706 BFGS: 9969 16:37:43 -15.072066 5.958669 BFGS: 9970 16:37:43 -95.852625 0.535114 BFGS: 9971 16:37:43 -95.858177 0.526634 BFGS: 9972 16:37:43 -14.880064 5.984825 BFGS: 9973 16:37:43 -95.864525 0.517092 BFGS: 9974 16:37:43 -95.870162 0.508456 BFGS: 9975 16:37:43 15.630964 8.910764 BFGS: 9976 16:37:43 -95.876291 0.502259 BFGS: 9977 16:37:43 -95.880773 0.496252 BFGS: 9978 16:37:43 -14.905533 6.002629 BFGS: 9979 16:37:43 -95.887787 0.484671 BFGS: 9980 16:37:43 -15.373269 5.860862 BFGS: 9981 16:37:43 -15.406264 5.855259 BFGS: 9982 16:37:43 -95.797575 0.595917 BFGS: 9983 16:37:43 -95.808478 0.588228 BFGS: 9984 16:37:43 -15.393666 5.875800 BFGS: 9985 16:37:43 -95.834790 0.565845 BFGS: 9986 16:37:43 -95.841400 0.553560 BFGS: 9987 16:37:43 -15.623840 5.834570 BFGS: 9988 16:37:43 -95.844057 0.548606 BFGS: 9989 16:37:43 -95.846354 0.544706 BFGS: 9990 16:37:43 -15.072066 5.958669 BFGS: 9991 16:37:43 -95.852625 0.535114 BFGS: 9992 16:37:43 -95.858177 0.526634 BFGS: 9993 16:37:43 -14.880064 5.984825 BFGS: 9994 16:37:43 -95.864525 0.517092 BFGS: 9995 16:37:43 -95.870162 0.508456 BFGS: 9996 16:37:43 15.630964 8.910764 BFGS: 9997 16:37:43 -95.876291 0.502259 BFGS: 9998 16:37:43 -95.880773 0.496252 BFGS: 9999 16:37:43 -14.905533 6.002629 BFGS: 10000 16:37:43 -95.887787 0.484671 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.008882192190267077 eV/Angstrom Maximum stress component: 0.08642827669814729 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 = [[0.12533113 0.12533113 0.12533113] [0.37466887 0.87466887 0.62533113] [0.87466887 0.62533113 0.37466887] [0.62533113 0.37466887 0.87466887] [0.62533113 0.62533113 0.62533113] [0.87466887 0.37466887 0.12533113] [0.37466887 0.12533113 0.87466887] [0.12533113 0.87466887 0.37466887] [0.87466887 0.87466887 0.87466887] [0.62533113 0.12533113 0.37466887] [0.12533113 0.37466887 0.62533113] [0.37466887 0.62533113 0.12533113] [0.37466887 0.37466887 0.37466887] [0.12533113 0.62533113 0.87466887] [0.62533113 0.87466887 0.12533113] [0.87466887 0.12533113 0.62533113]] cellpar = Cell([[4.476592624224527, 4.245280366977926e-35, 0.0], [3.4133874367640126e-35, 4.476592624224527, 0.0], [0.0, 0.0, 4.476592624224527]]) forces = [[-0.00888219 -0.00888219 -0.00888219] [ 0.00888219 0.00888219 -0.00888219] [ 0.00888219 -0.00888219 0.00888219] [-0.00888219 0.00888219 0.00888219] [-0.00888219 -0.00888219 -0.00888219] [ 0.00888219 0.00888219 -0.00888219] [ 0.00888219 -0.00888219 0.00888219] [-0.00888219 0.00888219 0.00888219] [ 0.00888219 0.00888219 0.00888219] [-0.00888219 -0.00888219 0.00888219] [-0.00888219 0.00888219 -0.00888219] [ 0.00888219 -0.00888219 -0.00888219] [ 0.00888219 0.00888219 0.00888219] [-0.00888219 -0.00888219 0.00888219] [-0.00888219 0.00888219 -0.00888219] [ 0.00888219 -0.00888219 -0.00888219]] stress = [8.64282767e-02 8.64282767e-02 8.64282767e-02 0.00000000e+00 0.00000000e+00 3.28037911e-33] energy per atom = -5.9929867079358266 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI16_206_c, while relaxed is A_cI16_230_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.