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 15:50:14 -1.307666 13.494954 BFGS: 1 15:50:14 -10.006482 7.152461 BFGS: 2 15:50:14 -13.359637 6.274371 BFGS: 3 15:50:14 -15.313928 5.909553 BFGS: 4 15:50:14 -16.773347 5.609822 BFGS: 5 15:50:14 -17.979088 5.345676 BFGS: 6 15:50:14 -19.028103 5.104734 BFGS: 7 15:50:14 -19.968327 4.880650 BFGS: 8 15:50:14 -94.184744 1.077776 BFGS: 9 15:50:14 -94.271565 1.082130 BFGS: 10 15:50:14 -94.755701 1.079470 BFGS: 11 15:50:14 -95.087354 1.038592 BFGS: 12 15:50:14 -95.331209 0.971182 BFGS: 13 15:50:14 -95.515556 0.882990 BFGS: 14 15:50:14 -95.650767 0.776780 BFGS: 15 15:50:14 -95.738100 0.654151 BFGS: 16 15:50:14 -16.032379 5.780630 BFGS: 17 15:50:14 -95.744984 0.646384 BFGS: 18 15:50:14 -95.751094 0.639609 BFGS: 19 15:50:14 -15.846009 5.779649 BFGS: 20 15:50:14 -95.763189 0.630180 BFGS: 21 15:50:14 -95.773244 0.621681 BFGS: 22 15:50:14 -95.873224 0.508500 BFGS: 23 15:50:14 -14.765374 6.020933 BFGS: 24 15:50:14 -95.881026 0.496462 BFGS: 25 15:50:14 -95.886856 0.486365 BFGS: 26 15:50:14 -14.665876 6.070206 BFGS: 27 15:50:14 -15.364279 5.861245 BFGS: 28 15:50:14 -95.807773 0.595085 BFGS: 29 15:50:14 -95.822731 0.579970 BFGS: 30 15:50:14 -15.360587 5.901666 BFGS: 31 15:50:14 -95.835158 0.565504 BFGS: 32 15:50:14 -95.843221 0.553992 BFGS: 33 15:50:14 -15.415769 5.894731 BFGS: 34 15:50:14 -95.848477 0.545177 BFGS: 35 15:50:14 -95.852343 0.537970 BFGS: 36 15:50:14 -15.361892 5.908901 BFGS: 37 15:50:14 -95.855745 0.531373 BFGS: 38 15:50:14 -95.858554 0.525769 BFGS: 39 15:50:14 -14.991893 6.005444 BFGS: 40 15:50:14 -15.706513 5.791810 BFGS: 41 15:50:14 -95.778396 0.636550 BFGS: 42 15:50:14 -95.792396 0.621562 BFGS: 43 15:50:14 -15.661342 5.827538 BFGS: 44 15:50:14 -95.804256 0.607304 BFGS: 45 15:50:14 -95.812764 0.595611 BFGS: 46 15:50:14 -15.505556 5.883301 BFGS: 47 15:50:14 -95.820368 0.583882 BFGS: 48 15:50:14 -95.826166 0.574075 BFGS: 49 15:50:14 -15.356273 5.922417 BFGS: 50 15:50:14 -95.831868 0.564095 BFGS: 51 15:50:14 -95.836562 0.555531 BFGS: 52 15:50:14 -15.212307 5.949451 BFGS: 53 15:50:14 -95.841905 0.546301 BFGS: 54 15:50:14 -95.846544 0.538179 BFGS: 55 15:50:14 -15.060485 5.972428 BFGS: 56 15:50:14 -15.819560 5.770917 BFGS: 57 15:50:14 -95.769251 0.649709 BFGS: 58 15:50:14 -95.779182 0.636961 BFGS: 59 15:50:14 -15.750024 5.795698 BFGS: 60 15:50:14 -95.788341 0.624622 BFGS: 61 15:50:14 -95.796055 0.613883 BFGS: 62 15:50:14 -15.596599 5.837760 BFGS: 63 15:50:14 -95.804057 0.602420 BFGS: 64 15:50:14 -95.810900 0.592364 BFGS: 65 15:50:14 -15.441104 5.875159 BFGS: 66 15:50:14 -95.818187 0.581623 BFGS: 67 15:50:14 -95.824520 0.572114 BFGS: 68 15:50:14 -15.283726 5.908958 BFGS: 69 15:50:14 -95.831452 0.561893 BFGS: 70 15:50:14 -95.837548 0.552766 BFGS: 71 15:50:14 -15.123607 5.940676 BFGS: 72 15:50:14 -95.844317 0.542914 BFGS: 73 15:50:14 -95.850304 0.534055 BFGS: 74 15:50:14 -14.961164 5.971526 BFGS: 75 15:50:14 -15.772985 5.779005 BFGS: 76 15:50:14 -95.768911 0.642884 BFGS: 77 15:50:14 -95.778533 0.631306 BFGS: 78 15:50:14 -15.678823 5.799025 BFGS: 79 15:50:15 -95.787892 0.619935 BFGS: 80 15:50:15 -95.796051 0.609823 BFGS: 81 15:50:15 -15.508437 5.836679 BFGS: 82 15:50:15 -95.804839 0.598814 BFGS: 83 15:50:15 -95.812527 0.588982 BFGS: 84 15:50:15 -15.342620 5.873298 BFGS: 85 15:50:15 -95.820753 0.578313 BFGS: 86 15:50:15 -95.827973 0.568746 BFGS: 87 15:50:15 -15.182259 5.908949 BFGS: 88 15:50:15 -95.835646 0.558401 BFGS: 89 15:50:15 -95.842404 0.549090 BFGS: 90 15:50:15 -15.027946 5.943656 BFGS: 91 15:50:15 -95.849539 0.539057 BFGS: 92 15:50:15 -95.855843 0.529996 BFGS: 93 15:50:15 -14.879872 5.977418 BFGS: 94 15:50:15 -95.862462 0.520266 BFGS: 95 15:50:15 -95.868330 0.511451 BFGS: 96 15:50:15 15.596523 8.903901 BFGS: 97 15:50:15 -95.873126 0.504851 BFGS: 98 15:50:15 -95.877445 0.498704 BFGS: 99 15:50:15 15.743346 8.933295 BFGS: 100 15:50:15 -95.882168 0.492108 BFGS: 101 15:50:15 -95.886351 0.485983 BFGS: 102 15:50:15 -14.601534 6.060485 BFGS: 103 15:50:15 -95.894027 0.474428 BFGS: 104 15:50:15 -95.899903 0.464581 BFGS: 105 15:50:15 -14.496139 6.107444 BFGS: 106 15:50:15 -15.185869 5.898582 BFGS: 107 15:50:15 -95.817849 0.571298 BFGS: 108 15:50:15 -95.835051 0.555911 BFGS: 109 15:50:15 -15.165480 5.937138 BFGS: 110 15:50:15 -95.850459 0.540617 BFGS: 111 15:50:15 -95.860279 0.528520 BFGS: 112 15:50:15 -15.198362 5.941802 BFGS: 113 15:50:15 -95.867047 0.518644 BFGS: 114 15:50:15 -95.871659 0.510681 BFGS: 115 15:50:15 -15.264749 5.923194 BFGS: 116 15:50:15 -95.874603 0.504842 BFGS: 117 15:50:15 -95.876848 0.499984 BFGS: 118 15:50:15 -15.229045 5.932916 BFGS: 119 15:50:15 -15.528528 5.828856 BFGS: 120 15:50:15 -95.780517 0.609003 BFGS: 121 15:50:15 -95.806783 0.590824 BFGS: 122 15:50:15 -15.457653 5.877774 BFGS: 123 15:50:15 -95.826452 0.574101 BFGS: 124 15:50:15 -95.837923 0.561300 BFGS: 125 15:50:15 -15.532427 5.861820 BFGS: 126 15:50:15 -95.844774 0.551923 BFGS: 127 15:50:15 -95.849286 0.544501 BFGS: 128 15:50:15 -15.581592 5.847414 BFGS: 129 15:50:15 -95.852118 0.539068 BFGS: 130 15:50:15 -95.854220 0.534613 BFGS: 131 15:50:15 -15.561381 5.853027 BFGS: 132 15:50:15 -95.856001 0.530662 BFGS: 133 15:50:15 -95.857454 0.527314 BFGS: 134 15:50:15 -15.429984 5.890487 BFGS: 135 15:50:15 -95.859463 0.522957 BFGS: 136 15:50:15 -15.727777 5.788182 BFGS: 137 15:50:15 -95.859620 0.522843 BFGS: 138 15:50:15 -95.859761 0.522733 BFGS: 139 15:50:15 -15.416234 5.869574 BFGS: 140 15:50:15 -95.872678 0.509634 BFGS: 141 15:50:15 -95.875194 0.503460 BFGS: 142 15:50:15 -15.526996 5.838178 BFGS: 143 15:50:15 -95.875683 0.501192 BFGS: 144 15:50:15 -15.562318 5.820973 BFGS: 145 15:50:15 -15.564988 5.820744 BFGS: 146 15:50:15 -16.576594 5.645967 BFGS: 147 15:50:15 -17.415249 5.471278 BFGS: 148 15:50:15 -18.205500 5.291545 BFGS: 149 15:50:15 -95.271271 0.889665 BFGS: 150 15:50:15 -95.344550 0.894710 BFGS: 151 15:50:15 -95.576591 0.844692 BFGS: 152 15:50:15 -95.635937 0.761563 BFGS: 153 15:50:15 -95.664495 0.701786 BFGS: 154 15:50:15 -16.456685 5.680196 BFGS: 155 15:50:15 -95.691064 0.704669 BFGS: 156 15:50:15 -95.705681 0.702185 BFGS: 157 15:50:15 -95.767682 0.644951 BFGS: 158 15:50:15 -16.326101 5.666954 BFGS: 159 15:50:15 -95.771387 0.641810 BFGS: 160 15:50:15 -95.774620 0.638266 BFGS: 161 15:50:15 -95.864496 0.520719 BFGS: 162 15:50:15 15.499171 8.884427 BFGS: 163 15:50:15 -95.869791 0.514256 BFGS: 164 15:50:15 -95.873844 0.508014 BFGS: 165 15:50:15 -14.750354 6.021003 BFGS: 166 15:50:15 -95.881453 0.494073 BFGS: 167 15:50:15 -15.437455 5.848095 BFGS: 168 15:50:15 -15.488052 5.837014 BFGS: 169 15:50:15 -95.798799 0.610015 BFGS: 170 15:50:15 -95.807556 0.597560 BFGS: 171 15:50:15 -15.444192 5.862060 BFGS: 172 15:50:15 -95.815487 0.586719 BFGS: 173 15:50:15 -95.822440 0.577235 BFGS: 174 15:50:15 -15.259394 5.895166 BFGS: 175 15:50:15 -95.830150 0.566700 BFGS: 176 15:50:15 -95.836936 0.557289 BFGS: 177 15:50:15 -15.099112 5.929859 BFGS: 178 15:50:15 -95.844180 0.547076 BFGS: 179 15:50:15 -95.850576 0.537885 BFGS: 180 15:50:15 -14.949036 5.964016 BFGS: 181 15:50:15 -95.857324 0.527993 BFGS: 182 15:50:15 -95.863301 0.519055 BFGS: 183 15:50:15 15.513562 8.887200 BFGS: 184 15:50:15 -95.869958 0.512793 BFGS: 185 15:50:15 -95.874517 0.506635 BFGS: 186 15:50:15 -14.994918 5.981113 BFGS: 187 15:50:15 -95.881269 0.495002 BFGS: 188 15:50:15 -15.454923 5.842778 BFGS: 189 15:50:15 -15.488060 5.836983 BFGS: 190 15:50:15 -95.791063 0.606956 BFGS: 191 15:50:15 -95.801608 0.598593 BFGS: 192 15:50:15 -15.439014 5.855379 BFGS: 193 15:50:15 -95.827517 0.576164 BFGS: 194 15:50:15 -95.835161 0.562808 BFGS: 195 15:50:15 -15.693652 5.818743 BFGS: 196 15:50:15 -95.837933 0.557533 BFGS: 197 15:50:15 -95.840269 0.553465 BFGS: 198 15:50:15 -15.157887 5.946323 BFGS: 199 15:50:15 -95.846515 0.543895 BFGS: 200 15:50:15 -95.852031 0.535493 BFGS: 201 15:50:15 -14.956742 5.969747 BFGS: 202 15:50:15 -95.858545 0.525904 BFGS: 203 15:50:16 -95.864323 0.517234 BFGS: 204 15:50:16 15.533409 8.891177 BFGS: 205 15:50:16 -95.870608 0.510928 BFGS: 206 15:50:16 -95.875301 0.504851 BFGS: 207 15:50:16 -14.942492 5.995446 BFGS: 208 15:50:16 -95.882967 0.492815 BFGS: 209 15:50:16 -95.887032 0.484441 BFGS: 210 15:50:16 -15.075297 5.963105 BFGS: 211 15:50:16 -15.402050 5.856345 BFGS: 212 15:50:16 -95.806412 0.598626 BFGS: 213 15:50:16 -95.822055 0.582671 BFGS: 214 15:50:16 -15.509241 5.871908 BFGS: 215 15:50:16 -95.832057 0.569941 BFGS: 216 15:50:16 -95.838170 0.560150 BFGS: 217 15:50:16 -15.605657 5.845650 BFGS: 218 15:50:16 -95.841752 0.553492 BFGS: 219 15:50:16 -95.844498 0.548129 BFGS: 220 15:50:16 -15.417167 5.897385 BFGS: 221 15:50:16 -95.848065 0.541561 BFGS: 222 15:50:16 -95.851123 0.535955 BFGS: 223 15:50:16 -15.045278 5.979877 BFGS: 224 15:50:16 -95.856603 0.526918 BFGS: 225 15:50:16 -15.725103 5.788629 BFGS: 226 15:50:16 -95.857047 0.526648 BFGS: 227 15:50:16 -95.857443 0.526351 BFGS: 228 15:50:16 -15.435689 5.863332 BFGS: 229 15:50:16 -95.871139 0.509325 BFGS: 230 15:50:16 -95.872491 0.505672 BFGS: 231 15:50:16 -15.384905 5.884502 BFGS: 232 15:50:16 -95.873937 0.503099 BFGS: 233 15:50:16 -15.570714 5.819617 BFGS: 234 15:50:16 -15.584738 5.816435 BFGS: 235 15:50:16 -95.788229 0.621406 BFGS: 236 15:50:16 -95.797294 0.609841 BFGS: 237 15:50:16 -15.506724 5.837390 BFGS: 238 15:50:16 -95.805943 0.598726 BFGS: 239 15:50:16 -95.813513 0.588867 BFGS: 240 15:50:16 -15.340381 5.874026 BFGS: 241 15:50:16 -95.821630 0.578121 BFGS: 242 15:50:16 -95.828760 0.568507 BFGS: 243 15:50:16 -15.183024 5.909917 BFGS: 244 15:50:16 -95.836326 0.558100 BFGS: 245 15:50:16 -95.842994 0.548746 BFGS: 246 15:50:16 -15.031670 5.944817 BFGS: 247 15:50:16 -95.850029 0.538669 BFGS: 248 15:50:16 -95.856250 0.529580 BFGS: 249 15:50:16 -14.885178 5.978649 BFGS: 250 15:50:16 -95.862787 0.519828 BFGS: 251 15:50:16 -95.868586 0.511001 BFGS: 252 15:50:16 15.602815 8.905120 BFGS: 253 15:50:16 -95.875105 0.504836 BFGS: 254 15:50:16 -95.879480 0.498746 BFGS: 255 15:50:16 -14.942305 5.992643 BFGS: 256 15:50:16 -95.885850 0.487373 BFGS: 257 15:50:16 -15.401623 5.855460 BFGS: 258 15:50:16 -15.434232 5.849675 BFGS: 259 15:50:16 -95.797448 0.600109 BFGS: 260 15:50:16 -95.807521 0.591638 BFGS: 261 15:50:16 -15.377231 5.867457 BFGS: 262 15:50:16 -95.832265 0.569649 BFGS: 263 15:50:16 -95.839990 0.556226 BFGS: 264 15:50:16 -15.643062 5.830404 BFGS: 265 15:50:16 -95.842733 0.550881 BFGS: 266 15:50:16 -95.845022 0.546781 BFGS: 267 15:50:16 -15.113682 5.959353 BFGS: 268 15:50:16 -95.851023 0.537378 BFGS: 269 15:50:16 -95.856327 0.529133 BFGS: 270 15:50:16 -14.911942 5.981218 BFGS: 271 15:50:16 -95.862657 0.519685 BFGS: 272 15:50:16 -95.868278 0.511134 BFGS: 273 15:50:16 15.600961 8.904736 BFGS: 274 15:50:16 -95.874384 0.504887 BFGS: 275 15:50:16 -95.878981 0.498875 BFGS: 276 15:50:16 -14.897849 6.005687 BFGS: 277 15:50:16 -95.886546 0.486965 BFGS: 278 15:50:16 -15.383603 5.857658 BFGS: 279 15:50:16 -15.418086 5.851784 BFGS: 280 15:50:16 -95.796034 0.597780 BFGS: 281 15:50:16 -95.807033 0.589996 BFGS: 282 15:50:16 -15.405294 5.872415 BFGS: 283 15:50:16 -95.833549 0.567655 BFGS: 284 15:50:16 -95.840329 0.555199 BFGS: 285 15:50:16 -15.645328 5.829185 BFGS: 286 15:50:16 -95.842937 0.550265 BFGS: 287 15:50:16 -95.845176 0.546421 BFGS: 288 15:50:16 -15.091357 5.956555 BFGS: 289 15:50:16 -95.851419 0.536857 BFGS: 290 15:50:16 -95.856943 0.528417 BFGS: 291 15:50:16 -14.895912 5.981807 BFGS: 292 15:50:16 -95.863323 0.518873 BFGS: 293 15:50:16 -95.868986 0.510234 BFGS: 294 15:50:16 15.611176 8.906792 BFGS: 295 15:50:16 -95.875144 0.504015 BFGS: 296 15:50:16 -95.879670 0.497995 BFGS: 297 15:50:16 -14.912958 6.001204 BFGS: 298 15:50:16 -95.886823 0.486320 BFGS: 299 15:50:16 -15.384045 5.858209 BFGS: 300 15:50:16 -15.417392 5.852548 BFGS: 301 15:50:16 -95.796330 0.597409 BFGS: 302 15:50:16 -95.807301 0.589698 BFGS: 303 15:50:16 -15.404493 5.873125 BFGS: 304 15:50:16 -95.833778 0.567271 BFGS: 305 15:50:16 -95.840435 0.554940 BFGS: 306 15:50:16 -15.635105 5.831944 BFGS: 307 15:50:16 -95.843098 0.549978 BFGS: 308 15:50:16 -95.845398 0.546078 BFGS: 309 15:50:16 -15.083176 5.956348 BFGS: 310 15:50:16 -95.851694 0.536469 BFGS: 311 15:50:16 -95.857267 0.527978 BFGS: 312 15:50:16 -14.890566 5.982469 BFGS: 313 15:50:16 -95.863647 0.518416 BFGS: 314 15:50:16 -95.869312 0.509764 BFGS: 315 15:50:16 15.616457 8.907852 BFGS: 316 15:50:16 -95.875474 0.503553 BFGS: 317 15:50:16 -95.879980 0.497533 BFGS: 318 15:50:16 -14.913331 6.000924 BFGS: 319 15:50:16 -95.887048 0.485908 BFGS: 320 15:50:16 -15.382007 5.858804 BFGS: 321 15:50:16 -15.415150 5.853173 BFGS: 322 15:50:16 -95.796674 0.597097 BFGS: 323 15:50:16 -95.807604 0.589379 BFGS: 324 15:50:16 -15.401332 5.873657 BFGS: 325 15:50:16 -95.834000 0.566961 BFGS: 326 15:50:16 -95.840662 0.554621 BFGS: 327 15:50:16 -15.632407 5.832587 BFGS: 328 15:50:17 -95.843323 0.549658 BFGS: 329 15:50:17 -95.845624 0.545755 BFGS: 330 15:50:17 -15.080778 5.956924 BFGS: 331 15:50:17 -95.851911 0.536152 BFGS: 332 15:50:17 -95.857477 0.527665 BFGS: 333 15:50:17 -14.888220 5.983022 BFGS: 334 15:50:17 -95.863849 0.518110 BFGS: 335 15:50:17 -95.869507 0.509462 BFGS: 336 15:50:17 15.619801 8.908524 BFGS: 337 15:50:17 -95.875660 0.503254 BFGS: 338 15:50:17 -95.880162 0.497238 BFGS: 339 15:50:17 -14.911275 6.001389 BFGS: 340 15:50:17 -95.887222 0.485620 BFGS: 341 15:50:17 -15.379906 5.859290 BFGS: 342 15:50:17 -15.413028 5.853664 BFGS: 343 15:50:17 -95.796882 0.596817 BFGS: 344 15:50:17 -95.807808 0.589107 BFGS: 345 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-95.834790 0.565845 BFGS: 9860 15:51:34 -95.841400 0.553560 BFGS: 9861 15:51:35 -15.623840 5.834570 BFGS: 9862 15:51:35 -95.844057 0.548606 BFGS: 9863 15:51:35 -95.846354 0.544706 BFGS: 9864 15:51:35 -15.072066 5.958669 BFGS: 9865 15:51:35 -95.852625 0.535114 BFGS: 9866 15:51:35 -95.858177 0.526634 BFGS: 9867 15:51:35 -14.880064 5.984825 BFGS: 9868 15:51:35 -95.864525 0.517092 BFGS: 9869 15:51:35 -95.870162 0.508456 BFGS: 9870 15:51:35 15.630964 8.910764 BFGS: 9871 15:51:35 -95.876291 0.502259 BFGS: 9872 15:51:35 -95.880773 0.496252 BFGS: 9873 15:51:35 -14.905533 6.002629 BFGS: 9874 15:51:35 -95.887787 0.484671 BFGS: 9875 15:51:35 -15.373269 5.860862 BFGS: 9876 15:51:35 -15.406264 5.855259 BFGS: 9877 15:51:35 -95.797575 0.595917 BFGS: 9878 15:51:35 -95.808478 0.588228 BFGS: 9879 15:51:35 -15.393666 5.875800 BFGS: 9880 15:51:35 -95.834790 0.565845 BFGS: 9881 15:51:35 -95.841400 0.553560 BFGS: 9882 15:51:35 -15.623840 5.834570 BFGS: 9883 15:51:35 -95.844057 0.548606 BFGS: 9884 15:51:35 -95.846354 0.544706 BFGS: 9885 15:51:35 -15.072066 5.958669 BFGS: 9886 15:51:35 -95.852625 0.535114 BFGS: 9887 15:51:35 -95.858177 0.526634 BFGS: 9888 15:51:35 -14.880064 5.984825 BFGS: 9889 15:51:35 -95.864525 0.517092 BFGS: 9890 15:51:35 -95.870162 0.508456 BFGS: 9891 15:51:35 15.630964 8.910764 BFGS: 9892 15:51:35 -95.876291 0.502259 BFGS: 9893 15:51:35 -95.880773 0.496252 BFGS: 9894 15:51:35 -14.905533 6.002629 BFGS: 9895 15:51:35 -95.887787 0.484671 BFGS: 9896 15:51:35 -15.373269 5.860862 BFGS: 9897 15:51:35 -15.406264 5.855259 BFGS: 9898 15:51:35 -95.797575 0.595917 BFGS: 9899 15:51:35 -95.808478 0.588228 BFGS: 9900 15:51:35 -15.393666 5.875800 BFGS: 9901 15:51:35 -95.834790 0.565845 BFGS: 9902 15:51:35 -95.841400 0.553560 BFGS: 9903 15:51:35 -15.623840 5.834570 BFGS: 9904 15:51:35 -95.844057 0.548606 BFGS: 9905 15:51:35 -95.846354 0.544706 BFGS: 9906 15:51:35 -15.072066 5.958669 BFGS: 9907 15:51:35 -95.852625 0.535114 BFGS: 9908 15:51:35 -95.858177 0.526634 BFGS: 9909 15:51:35 -14.880064 5.984825 BFGS: 9910 15:51:35 -95.864525 0.517092 BFGS: 9911 15:51:35 -95.870162 0.508456 BFGS: 9912 15:51:35 15.630964 8.910764 BFGS: 9913 15:51:35 -95.876291 0.502259 BFGS: 9914 15:51:35 -95.880773 0.496252 BFGS: 9915 15:51:35 -14.905533 6.002629 BFGS: 9916 15:51:35 -95.887787 0.484671 BFGS: 9917 15:51:35 -15.373269 5.860862 BFGS: 9918 15:51:35 -15.406264 5.855259 BFGS: 9919 15:51:35 -95.797575 0.595917 BFGS: 9920 15:51:35 -95.808478 0.588228 BFGS: 9921 15:51:35 -15.393666 5.875800 BFGS: 9922 15:51:35 -95.834790 0.565845 BFGS: 9923 15:51:35 -95.841400 0.553560 BFGS: 9924 15:51:35 -15.623840 5.834570 BFGS: 9925 15:51:35 -95.844057 0.548606 BFGS: 9926 15:51:35 -95.846354 0.544706 BFGS: 9927 15:51:35 -15.072066 5.958669 BFGS: 9928 15:51:35 -95.852625 0.535114 BFGS: 9929 15:51:35 -95.858177 0.526634 BFGS: 9930 15:51:35 -14.880064 5.984825 BFGS: 9931 15:51:35 -95.864525 0.517092 BFGS: 9932 15:51:35 -95.870162 0.508456 BFGS: 9933 15:51:35 15.630964 8.910764 BFGS: 9934 15:51:35 -95.876291 0.502259 BFGS: 9935 15:51:35 -95.880773 0.496252 BFGS: 9936 15:51:35 -14.905533 6.002629 BFGS: 9937 15:51:35 -95.887787 0.484671 BFGS: 9938 15:51:35 -15.373269 5.860862 BFGS: 9939 15:51:35 -15.406264 5.855259 BFGS: 9940 15:51:35 -95.797575 0.595917 BFGS: 9941 15:51:35 -95.808478 0.588228 BFGS: 9942 15:51:35 -15.393666 5.875800 BFGS: 9943 15:51:35 -95.834790 0.565845 BFGS: 9944 15:51:35 -95.841400 0.553560 BFGS: 9945 15:51:35 -15.623840 5.834570 BFGS: 9946 15:51:35 -95.844057 0.548606 BFGS: 9947 15:51:35 -95.846354 0.544706 BFGS: 9948 15:51:35 -15.072066 5.958669 BFGS: 9949 15:51:35 -95.852625 0.535114 BFGS: 9950 15:51:35 -95.858177 0.526634 BFGS: 9951 15:51:35 -14.880064 5.984825 BFGS: 9952 15:51:35 -95.864525 0.517092 BFGS: 9953 15:51:35 -95.870162 0.508456 BFGS: 9954 15:51:35 15.630964 8.910764 BFGS: 9955 15:51:35 -95.876291 0.502259 BFGS: 9956 15:51:35 -95.880773 0.496252 BFGS: 9957 15:51:35 -14.905533 6.002629 BFGS: 9958 15:51:35 -95.887787 0.484671 BFGS: 9959 15:51:35 -15.373269 5.860862 BFGS: 9960 15:51:35 -15.406264 5.855259 BFGS: 9961 15:51:35 -95.797575 0.595917 BFGS: 9962 15:51:35 -95.808478 0.588228 BFGS: 9963 15:51:35 -15.393666 5.875800 BFGS: 9964 15:51:35 -95.834790 0.565845 BFGS: 9965 15:51:35 -95.841400 0.553560 BFGS: 9966 15:51:35 -15.623840 5.834570 BFGS: 9967 15:51:35 -95.844057 0.548606 BFGS: 9968 15:51:35 -95.846354 0.544706 BFGS: 9969 15:51:35 -15.072066 5.958669 BFGS: 9970 15:51:35 -95.852625 0.535114 BFGS: 9971 15:51:35 -95.858177 0.526634 BFGS: 9972 15:51:35 -14.880064 5.984825 BFGS: 9973 15:51:35 -95.864525 0.517092 BFGS: 9974 15:51:35 -95.870162 0.508456 BFGS: 9975 15:51:35 15.630964 8.910764 BFGS: 9976 15:51:35 -95.876291 0.502259 BFGS: 9977 15:51:35 -95.880773 0.496252 BFGS: 9978 15:51:35 -14.905533 6.002629 BFGS: 9979 15:51:35 -95.887787 0.484671 BFGS: 9980 15:51:35 -15.373269 5.860862 BFGS: 9981 15:51:35 -15.406264 5.855259 BFGS: 9982 15:51:35 -95.797575 0.595917 BFGS: 9983 15:51:36 -95.808478 0.588228 BFGS: 9984 15:51:36 -15.393666 5.875800 BFGS: 9985 15:51:36 -95.834790 0.565845 BFGS: 9986 15:51:36 -95.841400 0.553560 BFGS: 9987 15:51:36 -15.623840 5.834570 BFGS: 9988 15:51:36 -95.844057 0.548606 BFGS: 9989 15:51:36 -95.846354 0.544706 BFGS: 9990 15:51:36 -15.072066 5.958669 BFGS: 9991 15:51:36 -95.852625 0.535114 BFGS: 9992 15:51:36 -95.858177 0.526634 BFGS: 9993 15:51:36 -14.880064 5.984825 BFGS: 9994 15:51:36 -95.864525 0.517092 BFGS: 9995 15:51:36 -95.870162 0.508456 BFGS: 9996 15:51:36 15.630964 8.910764 BFGS: 9997 15:51:36 -95.876291 0.502259 BFGS: 9998 15:51:36 -95.880773 0.496252 BFGS: 9999 15:51:36 -14.905533 6.002629 BFGS: 10000 15:51:36 -95.887787 0.484671 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.008882192190274795 eV/Angstrom Maximum stress component: 0.08642827669814548 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([[4.476592624224526, 2.968862165676669e-35, 0.0], [-6.888351978169644e-35, 4.476592624224526, 0.0], [0.0, 0.0, 4.476592624224526]]) 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 6.68098132e-52] energy per atom = -5.992986707935824 =============================================== 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.