element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 15:57:35 -13.553405 7.943565 BFGS: 1 15:57:35 -15.325970 7.458744 BFGS: 2 15:57:35 -16.414832 7.223378 BFGS: 3 15:57:35 -17.490990 6.996083 BFGS: 4 15:57:35 -18.534195 6.774041 BFGS: 5 15:57:35 -19.544148 6.557025 BFGS: 6 15:57:35 -20.521544 6.344925 BFGS: 7 15:57:35 -21.467118 6.137642 BFGS: 8 15:57:35 -22.381597 5.935078 BFGS: 9 15:57:35 -23.265693 5.737138 BFGS: 10 15:57:35 -24.120103 5.543727 BFGS: 11 15:57:35 -24.945511 5.354754 BFGS: 12 15:57:35 -25.742585 5.170128 BFGS: 13 15:57:35 -26.511982 4.989762 BFGS: 14 15:57:35 -27.254343 4.813568 BFGS: 15 15:57:35 -27.970297 4.641461 BFGS: 16 15:57:35 -28.660459 4.473358 BFGS: 17 15:57:35 -29.325433 4.309178 BFGS: 18 15:57:35 -29.965811 4.148839 BFGS: 19 15:57:35 -30.582169 3.992264 BFGS: 20 15:57:35 -31.175076 3.839374 BFGS: 21 15:57:35 -31.745085 3.690096 BFGS: 22 15:57:35 -32.292740 3.544353 BFGS: 23 15:57:35 -32.818574 3.402074 BFGS: 24 15:57:35 -33.323108 3.263188 BFGS: 25 15:57:35 -33.806852 3.127624 BFGS: 26 15:57:35 -34.270305 2.995314 BFGS: 27 15:57:35 -34.713958 2.866190 BFGS: 28 15:57:35 -35.138288 2.740187 BFGS: 29 15:57:35 -35.543766 2.617241 BFGS: 30 15:57:35 -35.930851 2.497287 BFGS: 31 15:57:35 -36.299992 2.380263 BFGS: 32 15:57:36 -36.651630 2.266109 BFGS: 33 15:57:36 -88.861477 4.171595 BFGS: 34 15:57:36 -37.173746 2.115995 BFGS: 35 15:57:36 -37.323956 2.048952 BFGS: 36 15:57:36 -37.457503 2.234832 BFGS: 37 15:57:36 -37.613229 2.540104 BFGS: 38 15:57:36 -37.791284 2.712070 BFGS: 39 15:57:36 -37.986057 2.796342 BFGS: 40 15:57:36 -38.192252 2.818456 BFGS: 41 15:57:36 -38.405349 2.794327 BFGS: 42 15:57:36 -87.752891 2.284045 BFGS: 43 15:57:36 -87.984017 2.247132 BFGS: 44 15:57:36 -38.387034 2.405382 BFGS: 45 15:57:36 -88.155552 2.213571 BFGS: 46 15:57:36 -88.210540 2.262961 BFGS: 47 15:57:36 -88.398909 2.464317 BFGS: 48 15:57:36 -38.142172 1.743598 BFGS: 49 15:57:36 -38.221974 1.830279 BFGS: 50 15:57:36 -88.305480 2.352817 BFGS: 51 15:57:36 -88.417099 2.454461 BFGS: 52 15:57:36 -38.120282 1.750059 BFGS: 53 15:57:36 -38.202437 1.849502 BFGS: 54 15:57:36 -88.318532 2.361689 BFGS: 55 15:57:36 -38.274519 1.957787 BFGS: 56 15:57:36 -88.386912 2.421523 BFGS: 57 15:57:36 -88.415128 2.444011 BFGS: 58 15:57:36 -38.115947 1.749829 BFGS: 59 15:57:36 -38.199516 1.869583 BFGS: 60 15:57:36 -88.312053 2.365823 BFGS: 61 15:57:36 -38.274769 1.963859 BFGS: 62 15:57:36 -88.383796 2.420008 BFGS: 63 15:57:36 -88.413563 2.440846 BFGS: 64 15:57:36 -38.112074 1.770860 BFGS: 65 15:57:36 -38.197282 1.880012 BFGS: 66 15:57:36 -88.307516 2.371169 BFGS: 67 15:57:36 -38.275011 1.965103 BFGS: 68 15:57:36 -88.381518 2.420805 BFGS: 69 15:57:36 -88.412375 2.440206 BFGS: 70 15:57:36 -38.108606 1.788289 BFGS: 71 15:57:36 -38.195379 1.886609 BFGS: 72 15:57:36 -88.304023 2.376477 BFGS: 73 15:57:36 -38.275169 1.964655 BFGS: 74 15:57:36 -88.379770 2.422394 BFGS: 75 15:57:36 -88.411483 2.440559 BFGS: 76 15:57:36 -38.105448 1.801715 BFGS: 77 15:57:36 -38.193665 1.891401 BFGS: 78 15:57:36 -88.301196 2.381438 BFGS: 79 15:57:36 -38.275234 1.963594 BFGS: 80 15:57:36 -88.378393 2.424235 BFGS: 81 15:57:36 -88.410822 2.441323 BFGS: 82 15:57:36 -38.102532 1.812753 BFGS: 83 15:57:36 -38.192075 1.895223 BFGS: 84 15:57:36 -88.298836 2.385998 BFGS: 85 15:57:36 -38.275218 1.962336 BFGS: 86 15:57:36 -88.377292 2.426115 BFGS: 87 15:57:36 -88.410343 2.442251 BFGS: 88 15:57:36 -38.099807 1.822218 BFGS: 89 15:57:36 -38.190572 1.898467 BFGS: 90 15:57:36 -88.296828 2.390178 BFGS: 91 15:57:36 -38.275131 1.961054 BFGS: 92 15:57:36 -88.376406 2.427948 BFGS: 93 15:57:36 -88.410010 2.443231 BFGS: 94 15:57:36 -38.097240 1.830569 BFGS: 95 15:57:36 -38.189138 1.901336 BFGS: 96 15:57:36 -88.295096 2.394017 BFGS: 97 15:57:36 -38.274987 1.959819 BFGS: 98 15:57:36 -88.375691 2.429701 BFGS: 99 15:57:36 -88.409793 2.444210 BFGS: 100 15:57:36 -38.094806 1.838086 BFGS: 101 15:57:36 -38.187759 1.903942 BFGS: 102 15:57:36 -88.293585 2.397557 BFGS: 103 15:57:36 -38.274795 1.958659 BFGS: 104 15:57:36 -88.375113 2.431361 BFGS: 105 15:57:36 -88.409671 2.445163 BFGS: 106 15:57:36 -38.092485 1.844951 BFGS: 107 15:57:36 -38.186427 1.906354 BFGS: 108 15:57:36 -88.292256 2.400835 BFGS: 109 15:57:36 -38.274565 1.957584 BFGS: 110 15:57:37 -88.374648 2.432929 BFGS: 111 15:57:37 -88.409627 2.446077 BFGS: 112 15:57:37 -38.090264 1.851292 BFGS: 113 15:57:37 -38.185138 1.908615 BFGS: 114 15:57:37 -88.291079 2.403883 BFGS: 115 15:57:37 -38.274303 1.956592 BFGS: 116 15:57:37 -88.374277 2.434407 BFGS: 117 15:57:37 -88.409646 2.446948 BFGS: 118 15:57:37 -38.088133 1.857198 BFGS: 119 15:57:37 -38.183887 1.910753 BFGS: 120 15:57:37 -88.290030 2.406729 BFGS: 121 15:57:37 -38.274015 1.955680 BFGS: 122 15:57:37 -88.373985 2.435801 BFGS: 123 15:57:37 -88.409719 2.447775 BFGS: 124 15:57:37 -38.086081 1.862737 BFGS: 125 15:57:37 -38.182671 1.912789 BFGS: 126 15:57:37 -88.289089 2.409397 BFGS: 127 15:57:37 -38.273708 1.954842 BFGS: 128 15:57:37 -88.373758 2.437118 BFGS: 129 15:57:37 -88.409835 2.448560 BFGS: 130 15:57:37 -38.084103 1.867960 BFGS: 131 15:57:37 -38.181489 1.914737 BFGS: 132 15:57:37 -88.288242 2.411906 BFGS: 133 15:57:37 -38.273385 1.954071 BFGS: 134 15:57:37 -88.373586 2.438364 BFGS: 135 15:57:37 -88.409987 2.449303 BFGS: 136 15:57:37 -38.082193 1.872907 BFGS: 137 15:57:37 -38.180338 1.916608 BFGS: 138 15:57:37 -88.287475 2.414274 BFGS: 139 15:57:37 -38.273049 1.953362 BFGS: 140 15:57:37 -88.373460 2.439544 BFGS: 141 15:57:37 -88.410168 2.450009 BFGS: 142 15:57:37 -38.080345 1.877611 BFGS: 143 15:57:37 -38.179217 1.918411 BFGS: 144 15:57:37 -88.286777 2.416514 BFGS: 145 15:57:37 -38.272705 1.952707 BFGS: 146 15:57:37 -88.373373 2.440665 BFGS: 147 15:57:37 -88.410372 2.450679 BFGS: 148 15:57:37 -38.078556 1.882098 BFGS: 149 15:57:37 -38.178125 1.920151 BFGS: 150 15:57:37 -88.286139 2.418639 BFGS: 151 15:57:37 -38.272355 1.952102 BFGS: 152 15:57:37 -88.373318 2.441730 BFGS: 153 15:57:37 -88.410595 2.451315 BFGS: 154 15:57:37 -38.076823 1.886389 BFGS: 155 15:57:37 -38.177062 1.921834 BFGS: 156 15:57:37 -88.285553 2.420661 BFGS: 157 15:57:37 -38.272001 1.951542 BFGS: 158 15:57:37 -88.373291 2.442745 BFGS: 159 15:57:37 -88.410833 2.451920 BFGS: 160 15:57:37 -38.075142 1.890503 BFGS: 161 15:57:37 -38.176027 1.923464 BFGS: 162 15:57:37 -88.285013 2.422588 BFGS: 163 15:57:37 -38.271646 1.951022 BFGS: 164 15:57:37 -88.373287 2.443713 BFGS: 165 15:57:37 -88.411082 2.452497 BFGS: 166 15:57:37 -38.073512 1.894455 BFGS: 167 15:57:37 -38.175019 1.925045 BFGS: 168 15:57:37 -88.284512 2.424428 BFGS: 169 15:57:37 -38.271291 1.950538 BFGS: 170 15:57:37 -88.373301 2.444639 BFGS: 171 15:57:37 -88.411339 2.453048 BFGS: 172 15:57:37 -38.071929 1.898258 BFGS: 173 15:57:37 -38.174037 1.926580 BFGS: 174 15:57:37 -88.284045 2.426190 BFGS: 175 15:57:37 -38.270937 1.950086 BFGS: 176 15:57:37 -88.373330 2.445526 BFGS: 177 15:57:37 -88.411601 2.453574 BFGS: 178 15:57:37 -38.070392 1.901924 BFGS: 179 15:57:37 -38.173082 1.928071 BFGS: 180 15:57:37 -88.283608 2.427878 BFGS: 181 15:57:37 -38.270587 1.949663 BFGS: 182 15:57:37 -88.373371 2.446376 BFGS: 183 15:57:37 -88.411867 2.454078 BFGS: 184 15:57:37 -38.068900 1.905462 BFGS: 185 15:57:37 -38.172151 1.929521 BFGS: 186 15:57:37 -88.283197 2.429500 BFGS: 187 15:57:37 -38.270241 1.949267 BFGS: 188 15:57:37 -88.373422 2.447192 BFGS: 189 15:57:38 -88.412134 2.454561 BFGS: 190 15:57:38 -38.067449 1.908881 BFGS: 191 15:57:38 -38.171246 1.930931 BFGS: 192 15:57:38 -88.282809 2.431059 BFGS: 193 15:57:38 -38.269899 1.948894 BFGS: 194 15:57:38 -88.373479 2.447978 BFGS: 195 15:57:38 -88.412401 2.455024 BFGS: 196 15:57:38 -38.066040 1.912188 BFGS: 197 15:57:38 -38.170366 1.932303 BFGS: 198 15:57:38 -88.282440 2.432561 BFGS: 199 15:57:38 -38.269564 1.948542 BFGS: 200 15:57:38 -88.373542 2.448734 BFGS: 201 15:57:38 -88.412666 2.455470 BFGS: 202 15:57:38 -38.064670 1.915390 BFGS: 203 15:57:38 -38.169510 1.933639 BFGS: 204 15:57:38 -88.282088 2.434010 BFGS: 205 15:57:38 -38.269236 1.948209 BFGS: 206 15:57:38 -88.373608 2.449464 BFGS: 207 15:57:38 -88.412927 2.455899 BFGS: 208 15:57:38 -38.063338 1.918494 BFGS: 209 15:57:38 -38.168677 1.934940 BFGS: 210 15:57:38 -88.281750 2.435409 BFGS: 211 15:57:38 -38.268915 1.947893 BFGS: 212 15:57:38 -88.373677 2.450168 BFGS: 213 15:57:38 -88.413184 2.456313 BFGS: 214 15:57:38 -38.062044 1.921505 BFGS: 215 15:57:38 -38.167868 1.936208 BFGS: 216 15:57:38 -88.281425 2.436762 BFGS: 217 15:57:38 -38.268602 1.947593 BFGS: 218 15:57:38 -88.373745 2.450850 BFGS: 219 15:57:38 -88.413435 2.456713 BFGS: 220 15:57:38 -38.060785 1.924427 BFGS: 221 15:57:38 -38.167082 1.937442 BFGS: 222 15:57:38 -88.281110 2.438071 BFGS: 223 15:57:38 -38.268297 1.947306 BFGS: 224 15:57:38 -88.373813 2.451509 BFGS: 225 15:57:38 -88.413681 2.457099 BFGS: 226 15:57:38 -38.059562 1.927265 BFGS: 227 15:57:38 -38.166319 1.938646 BFGS: 228 15:57:38 -88.280805 2.439339 BFGS: 229 15:57:38 -38.268001 1.947031 BFGS: 230 15:57:38 -88.373879 2.452149 BFGS: 231 15:57:38 -88.413919 2.457473 BFGS: 232 15:57:38 -38.058372 1.930023 BFGS: 233 15:57:38 -38.165578 1.939819 BFGS: 234 15:57:38 -88.280506 2.440569 BFGS: 235 15:57:38 -38.267714 1.946767 BFGS: 236 15:57:38 -88.373943 2.452769 BFGS: 237 15:57:38 -88.414151 2.457836 BFGS: 238 15:57:38 -38.057215 1.932705 BFGS: 239 15:57:38 -38.164858 1.940962 BFGS: 240 15:57:38 -88.280214 2.441764 BFGS: 241 15:57:38 -38.267437 1.946513 BFGS: 242 15:57:38 -88.374003 2.453371 BFGS: 243 15:57:38 -88.414374 2.458188 BFGS: 244 15:57:38 -38.056090 1.935314 BFGS: 245 15:57:38 -38.164160 1.942077 BFGS: 246 15:57:38 -88.279927 2.442924 BFGS: 247 15:57:38 -38.267168 1.946267 BFGS: 248 15:57:38 -88.374060 2.453957 BFGS: 249 15:57:38 -88.414588 2.458531 BFGS: 250 15:57:38 -38.054996 1.937854 BFGS: 251 15:57:38 -38.163483 1.943163 BFGS: 252 15:57:38 -88.279644 2.444053 BFGS: 253 15:57:38 -38.266909 1.946030 BFGS: 254 15:57:38 -88.374112 2.454527 BFGS: 255 15:57:38 -88.414794 2.458864 BFGS: 256 15:57:38 -38.053933 1.940326 BFGS: 257 15:57:38 -38.162826 1.944223 BFGS: 258 15:57:38 -88.279364 2.445151 BFGS: 259 15:57:38 -38.266660 1.945799 BFGS: 260 15:57:38 -88.374158 2.455082 BFGS: 261 15:57:38 -88.414991 2.459188 BFGS: 262 15:57:38 -38.052899 1.942735 BFGS: 263 15:57:38 -38.162189 1.945256 BFGS: 264 15:57:38 -88.279087 2.446221 BFGS: 265 15:57:38 -38.266421 1.945574 BFGS: 266 15:57:38 -88.374200 2.455623 BFGS: 267 15:57:38 -88.415179 2.459505 BFGS: 268 15:57:39 -38.051894 1.945082 BFGS: 269 15:57:39 -38.161571 1.946264 BFGS: 270 15:57:39 -88.278811 2.447263 BFGS: 271 15:57:39 -38.266191 1.945355 BFGS: 272 15:57:39 -88.374236 2.456151 BFGS: 273 15:57:39 -88.415358 2.459814 BFGS: 274 15:57:39 -38.050916 1.947370 BFGS: 275 15:57:39 -38.160973 1.947247 BFGS: 276 15:57:39 -88.278537 2.448280 BFGS: 277 15:57:39 -38.265971 1.945141 BFGS: 278 15:57:39 -88.374265 2.456666 BFGS: 279 15:57:39 -88.415527 2.460116 BFGS: 280 15:57:39 -38.049966 1.949601 BFGS: 281 15:57:39 -38.160394 1.948205 BFGS: 282 15:57:39 -88.278263 2.449273 BFGS: 283 15:57:39 -38.265760 1.944930 BFGS: 284 15:57:39 -88.374289 2.457169 BFGS: 285 15:57:39 -88.415686 2.460411 BFGS: 286 15:57:39 -38.049042 1.951777 BFGS: 287 15:57:39 -38.159833 1.949140 BFGS: 288 15:57:39 -88.277989 2.450242 BFGS: 289 15:57:39 -38.265559 1.944724 BFGS: 290 15:57:39 -88.374306 2.457662 BFGS: 291 15:57:39 -88.415836 2.460700 BFGS: 292 15:57:39 -38.048143 1.953900 BFGS: 293 15:57:39 -38.159289 1.950052 BFGS: 294 15:57:39 -88.277715 2.451189 BFGS: 295 15:57:39 -38.265367 1.944521 BFGS: 296 15:57:39 -88.374317 2.458144 BFGS: 297 15:57:39 -88.415976 2.460983 BFGS: 298 15:57:39 -38.047270 1.955972 BFGS: 299 15:57:39 -38.158764 1.950942 BFGS: 300 15:57:39 -88.277441 2.452114 BFGS: 301 15:57:39 -38.265185 1.944321 BFGS: 302 15:57:39 -88.374321 2.458615 BFGS: 303 15:57:39 -88.416107 2.461260 BFGS: 304 15:57:39 -38.046421 1.957995 BFGS: 305 15:57:39 -38.158255 1.951810 BFGS: 306 15:57:39 -88.277166 2.453020 BFGS: 307 15:57:39 -38.265012 1.944123 BFGS: 308 15:57:39 -88.374319 2.459077 BFGS: 309 15:57:39 -88.416229 2.461533 BFGS: 310 15:57:39 -38.045595 1.959970 BFGS: 311 15:57:39 -38.157763 1.952656 BFGS: 312 15:57:39 -88.276890 2.453906 BFGS: 313 15:57:39 -38.264848 1.943927 BFGS: 314 15:57:39 -88.374310 2.459530 BFGS: 315 15:57:39 -88.416341 2.461800 BFGS: 316 15:57:39 -38.044792 1.961899 BFGS: 317 15:57:39 -38.157287 1.953482 BFGS: 318 15:57:39 -88.276613 2.454774 BFGS: 319 15:57:39 -38.264693 1.943734 BFGS: 320 15:57:39 -88.374294 2.459974 BFGS: 321 15:57:39 -88.416444 2.462063 BFGS: 322 15:57:39 -38.044012 1.963783 BFGS: 323 15:57:39 -38.156826 1.954288 BFGS: 324 15:57:39 -88.276334 2.455623 BFGS: 325 15:57:39 -38.264546 1.943542 BFGS: 326 15:57:39 -88.374272 2.460410 BFGS: 327 15:57:39 -88.416537 2.462321 BFGS: 328 15:57:39 -38.043254 1.965625 BFGS: 329 15:57:39 -38.156382 1.955074 BFGS: 330 15:57:39 -88.276054 2.456456 BFGS: 331 15:57:39 -38.264408 1.943351 BFGS: 332 15:57:39 -88.374243 2.460837 BFGS: 333 15:57:39 -88.416622 2.462575 BFGS: 334 15:57:39 -38.042516 1.967424 BFGS: 335 15:57:39 -38.155952 1.955842 BFGS: 336 15:57:39 -88.275772 2.457272 BFGS: 337 15:57:39 -38.264279 1.943162 BFGS: 338 15:57:39 -88.374208 2.461257 BFGS: 339 15:57:39 -88.416699 2.462825 BFGS: 340 15:57:39 -38.041799 1.969183 BFGS: 341 15:57:39 -38.155536 1.956590 BFGS: 342 15:57:39 -88.275489 2.458073 BFGS: 343 15:57:39 -38.264158 1.942974 BFGS: 344 15:57:39 -88.374167 2.461670 BFGS: 345 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9808 15:59:39 -88.245837 2.508218 BFGS: 9809 15:59:39 -38.266502 1.925602 BFGS: 9810 15:59:39 -88.359587 2.488996 BFGS: 9811 15:59:39 -88.408714 2.480549 BFGS: 9812 15:59:39 -38.008845 2.066363 BFGS: 9813 15:59:39 -38.141026 1.994526 BFGS: 9814 15:59:39 -88.245528 2.508260 BFGS: 9815 15:59:39 -38.266732 1.925499 BFGS: 9816 15:59:39 -88.359289 2.489034 BFGS: 9817 15:59:39 -88.408420 2.480586 BFGS: 9818 15:59:39 -38.009082 2.066275 BFGS: 9819 15:59:39 -38.141254 1.994433 BFGS: 9820 15:59:39 -88.245233 2.508300 BFGS: 9821 15:59:39 -38.266952 1.925402 BFGS: 9822 15:59:39 -88.359006 2.489070 BFGS: 9823 15:59:39 -88.408140 2.480621 BFGS: 9824 15:59:39 -38.009307 2.066191 BFGS: 9825 15:59:39 -38.141471 1.994345 BFGS: 9826 15:59:39 -88.244953 2.508338 BFGS: 9827 15:59:39 -38.267161 1.925309 BFGS: 9828 15:59:39 -88.358736 2.489104 BFGS: 9829 15:59:39 -88.407873 2.480653 BFGS: 9830 15:59:39 -38.009522 2.066111 BFGS: 9831 15:59:39 -38.141678 1.994261 BFGS: 9832 15:59:39 -88.244685 2.508373 BFGS: 9833 15:59:39 -38.267360 1.925222 BFGS: 9834 15:59:39 -88.358479 2.489136 BFGS: 9835 15:59:39 -88.407618 2.480684 BFGS: 9836 15:59:39 -38.009727 2.066036 BFGS: 9837 15:59:39 -38.141875 1.994182 BFGS: 9838 15:59:39 -88.244430 2.508407 BFGS: 9839 15:59:39 -38.267550 1.925139 BFGS: 9840 15:59:40 -88.358234 2.489167 BFGS: 9841 15:59:40 -88.407376 2.480714 BFGS: 9842 15:59:40 -38.009922 2.065965 BFGS: 9843 15:59:40 -38.142062 1.994107 BFGS: 9844 15:59:40 -88.244187 2.508439 BFGS: 9845 15:59:40 -38.267731 1.925060 BFGS: 9846 15:59:40 -88.358000 2.489196 BFGS: 9847 15:59:40 -88.407145 2.480742 BFGS: 9848 15:59:40 -38.010108 2.065898 BFGS: 9849 15:59:40 -38.142241 1.994036 BFGS: 9850 15:59:40 -88.243956 2.508469 BFGS: 9851 15:59:40 -38.267903 1.924985 BFGS: 9852 15:59:40 -88.357778 2.489223 BFGS: 9853 15:59:40 -88.406924 2.480768 BFGS: 9854 15:59:40 -38.010285 2.065834 BFGS: 9855 15:59:40 -38.142412 1.993969 BFGS: 9856 15:59:40 -88.243735 2.508498 BFGS: 9857 15:59:40 -38.268067 1.924914 BFGS: 9858 15:59:40 -88.357566 2.489249 BFGS: 9859 15:59:40 -88.406714 2.480793 BFGS: 9860 15:59:40 -38.010453 2.065774 BFGS: 9861 15:59:40 -38.142574 1.993905 BFGS: 9862 15:59:40 -88.243524 2.508526 BFGS: 9863 15:59:40 -38.268224 1.924846 BFGS: 9864 15:59:40 -88.357363 2.489274 BFGS: 9865 15:59:40 -88.406514 2.480817 BFGS: 9866 15:59:40 -38.010614 2.065716 BFGS: 9867 15:59:40 -38.142729 1.993844 BFGS: 9868 15:59:40 -88.243324 2.508552 BFGS: 9869 15:59:40 -38.268373 1.924782 BFGS: 9870 15:59:40 -88.357171 2.489297 BFGS: 9871 15:59:40 -88.406324 2.480839 BFGS: 9872 15:59:40 -38.010767 2.065662 BFGS: 9873 15:59:40 -38.142877 1.993786 BFGS: 9874 15:59:40 -88.243133 2.508576 BFGS: 9875 15:59:40 -88.444225 2.474367 BFGS: 9876 15:59:40 -37.979476 2.081995 BFGS: 9877 15:59:40 -38.113060 2.009663 BFGS: 9878 15:59:40 -88.280655 2.502381 BFGS: 9879 15:59:40 -38.240111 1.940118 BFGS: 9880 15:59:40 -88.393314 2.483250 BFGS: 9881 15:59:40 -88.442197 2.474805 BFGS: 9882 15:59:40 -37.981194 2.080857 BFGS: 9883 15:59:40 -38.114680 2.008606 BFGS: 9884 15:59:40 -88.278672 2.502767 BFGS: 9885 15:59:40 -38.241638 1.939145 BFGS: 9886 15:59:40 -88.391380 2.483649 BFGS: 9887 15:59:40 -88.440272 2.475211 BFGS: 9888 15:59:40 -37.982821 2.079801 BFGS: 9889 15:59:40 -38.116217 2.007623 BFGS: 9890 15:59:40 -88.276786 2.503129 BFGS: 9891 15:59:40 -38.243087 1.938235 BFGS: 9892 15:59:40 -88.389543 2.484020 BFGS: 9893 15:59:40 -88.438443 2.475589 BFGS: 9894 15:59:40 -37.984363 2.078823 BFGS: 9895 15:59:40 -38.117673 2.006708 BFGS: 9896 15:59:40 -88.274992 2.503467 BFGS: 9897 15:59:40 -38.244463 1.937384 BFGS: 9898 15:59:40 -88.387796 2.484367 BFGS: 9899 15:59:40 -88.436705 2.475941 BFGS: 9900 15:59:40 -37.985823 2.077915 BFGS: 9901 15:59:40 -38.119055 2.005855 BFGS: 9902 15:59:40 -88.273286 2.503785 BFGS: 9903 15:59:40 -38.245770 1.936588 BFGS: 9904 15:59:40 -88.386137 2.484690 BFGS: 9905 15:59:40 -88.435055 2.476269 BFGS: 9906 15:59:40 -37.987208 2.077072 BFGS: 9907 15:59:40 -38.120366 2.005061 BFGS: 9908 15:59:40 -88.271663 2.504082 BFGS: 9909 15:59:40 -38.247010 1.935842 BFGS: 9910 15:59:40 -88.384559 2.484992 BFGS: 9911 15:59:40 -88.433486 2.476574 BFGS: 9912 15:59:40 -37.988521 2.076289 BFGS: 9913 15:59:40 -38.121611 2.004319 BFGS: 9914 15:59:40 -88.270119 2.504361 BFGS: 9915 15:59:40 -38.248189 1.935144 BFGS: 9916 15:59:40 -88.383059 2.485274 BFGS: 9917 15:59:40 -88.431994 2.476859 BFGS: 9918 15:59:40 -37.989766 2.075561 BFGS: 9919 15:59:40 -38.122792 2.003627 BFGS: 9920 15:59:40 -88.268650 2.504623 BFGS: 9921 15:59:41 -38.249309 1.934489 BFGS: 9922 15:59:41 -88.381632 2.485537 BFGS: 9923 15:59:41 -88.430577 2.477124 BFGS: 9924 15:59:41 -37.990947 2.074883 BFGS: 9925 15:59:41 -38.123913 2.002981 BFGS: 9926 15:59:41 -88.267253 2.504870 BFGS: 9927 15:59:41 -38.250373 1.933875 BFGS: 9928 15:59:41 -88.380276 2.485783 BFGS: 9929 15:59:41 -88.429229 2.477372 BFGS: 9930 15:59:41 -37.992067 2.074253 BFGS: 9931 15:59:41 -38.124978 2.002377 BFGS: 9932 15:59:41 -88.265923 2.505101 BFGS: 9933 15:59:41 -38.251385 1.933298 BFGS: 9934 15:59:41 -88.378986 2.486014 BFGS: 9935 15:59:41 -88.427947 2.477604 BFGS: 9936 15:59:41 -37.993131 2.073666 BFGS: 9937 15:59:41 -38.125989 2.001812 BFGS: 9938 15:59:41 -88.264657 2.505318 BFGS: 9939 15:59:41 -38.252346 1.932757 BFGS: 9940 15:59:41 -88.377759 2.486229 BFGS: 9941 15:59:41 -88.426728 2.477820 BFGS: 9942 15:59:41 -37.994140 2.073118 BFGS: 9943 15:59:41 -38.126950 2.001284 BFGS: 9944 15:59:41 -88.263452 2.505523 BFGS: 9945 15:59:41 -38.253260 1.932249 BFGS: 9946 15:59:41 -88.376591 2.486431 BFGS: 9947 15:59:41 -88.425569 2.478022 BFGS: 9948 15:59:41 -37.995099 2.072608 BFGS: 9949 15:59:41 -38.127862 2.000790 BFGS: 9950 15:59:41 -88.262305 2.505715 BFGS: 9951 15:59:41 -38.254129 1.931771 BFGS: 9952 15:59:41 -88.375480 2.486621 BFGS: 9953 15:59:41 -88.424467 2.478211 BFGS: 9954 15:59:41 -37.996009 2.072132 BFGS: 9955 15:59:41 -38.128730 2.000327 BFGS: 9956 15:59:41 -88.261213 2.505896 BFGS: 9957 15:59:41 -38.254955 1.931322 BFGS: 9958 15:59:41 -88.374423 2.486798 BFGS: 9959 15:59:41 -88.423418 2.478388 BFGS: 9960 15:59:41 -37.996873 2.071687 BFGS: 9961 15:59:41 -38.129554 1.999893 BFGS: 9962 15:59:41 -88.260174 2.506067 BFGS: 9963 15:59:41 -38.255741 1.930899 BFGS: 9964 15:59:41 -88.373418 2.486964 BFGS: 9965 15:59:41 -88.422419 2.478554 BFGS: 9966 15:59:41 -37.997695 2.071272 BFGS: 9967 15:59:41 -38.130338 1.999486 BFGS: 9968 15:59:41 -88.259185 2.506228 BFGS: 9969 15:59:41 -38.256488 1.930501 BFGS: 9970 15:59:41 -88.372460 2.487121 BFGS: 9971 15:59:41 -88.421470 2.478709 BFGS: 9972 15:59:41 -37.998475 2.070884 BFGS: 9973 15:59:41 -38.131082 1.999105 BFGS: 9974 15:59:41 -88.258242 2.506379 BFGS: 9975 15:59:41 -38.257199 1.930127 BFGS: 9976 15:59:41 -88.371549 2.487267 BFGS: 9977 15:59:41 -88.420566 2.478855 BFGS: 9978 15:59:41 -37.999216 2.070521 BFGS: 9979 15:59:41 -38.131791 1.998747 BFGS: 9980 15:59:41 -88.257345 2.506522 BFGS: 9981 15:59:41 -38.257876 1.929774 BFGS: 9982 15:59:41 -88.370682 2.487405 BFGS: 9983 15:59:41 -88.419706 2.478991 BFGS: 9984 15:59:41 -37.999921 2.070182 BFGS: 9985 15:59:41 -38.132464 1.998411 BFGS: 9986 15:59:41 -88.256491 2.506657 BFGS: 9987 15:59:41 -38.258520 1.929442 BFGS: 9988 15:59:41 -88.369857 2.487534 BFGS: 9989 15:59:41 -88.418888 2.479119 BFGS: 9990 15:59:41 -38.000590 2.069864 BFGS: 9991 15:59:41 -38.133105 1.998095 BFGS: 9992 15:59:41 -88.255677 2.506784 BFGS: 9993 15:59:41 -38.259132 1.929129 BFGS: 9994 15:59:41 -88.369071 2.487656 BFGS: 9995 15:59:41 -88.418108 2.479240 BFGS: 9996 15:59:41 -38.001227 2.069567 BFGS: 9997 15:59:41 -38.133714 1.997798 BFGS: 9998 15:59:41 -88.254902 2.506904 BFGS: 9999 15:59:41 -38.259715 1.928833 BFGS: 10000 15:59:41 -88.368323 2.487771 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2813066852901887 eV/Angstrom Maximum stress component: 0.23700204622319143 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 = [[0.16181443 0.16181443 0.16181443] [0.83818557 0.83818557 0.16181443] [0.83818557 0.16181443 0.83818557] [0.16181443 0.83818557 0.83818557] [0.16181443 0.16181443 0.83818557] [0.83818557 0.83818557 0.83818557] [0.16181443 0.83818557 0.16181443] [0.83818557 0.16181443 0.16181443] [0.66181443 0.66181443 0.66181443] [0.33818557 0.33818557 0.66181443] [0.33818557 0.66181443 0.33818557] [0.66181443 0.33818557 0.33818557] [0.66181443 0.66181443 0.33818557] [0.33818557 0.33818557 0.33818557] [0.66181443 0.33818557 0.66181443] [0.33818557 0.66181443 0.66181443]] cellpar = Cell([[5.4663310204126105, 5.577486774340101e-32, -3.477201912314578e-32], [5.178904171220276e-32, 5.4663310204126105, -3.0579984520003234e-19], [3.4800923637483083e-32, -3.0579984520009907e-19, 5.4663310204126105]]) forces = [[-1.28130669 -1.28130669 -1.28130669] [ 1.28130669 1.28130669 -1.28130669] [ 1.28130669 -1.28130669 1.28130669] [-1.28130669 1.28130669 1.28130669] [-1.28130669 -1.28130669 1.28130669] [ 1.28130669 1.28130669 1.28130669] [-1.28130669 1.28130669 -1.28130669] [ 1.28130669 -1.28130669 -1.28130669] [-1.28130669 -1.28130669 -1.28130669] [ 1.28130669 1.28130669 -1.28130669] [ 1.28130669 -1.28130669 1.28130669] [-1.28130669 1.28130669 1.28130669] [-1.28130669 -1.28130669 1.28130669] [ 1.28130669 1.28130669 1.28130669] [-1.28130669 1.28130669 -1.28130669] [ 1.28130669 -1.28130669 -1.28130669]] stress = [ 2.37002046e-01 2.37002046e-01 2.37002046e-01 -1.55128811e-22 4.40004713e-33 -1.60419542e-49] energy per atom = -5.523020163952806 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0