element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 09:42:24 -16.609396 18.854879 BFGS: 1 09:42:24 -49.442588 3.925361 BFGS: 2 09:42:24 -10.400565 7.733632 BFGS: 3 09:42:24 -10.822663 7.150470 BFGS: 4 09:42:24 -11.077280 7.424836 BFGS: 5 09:42:24 -11.249837 7.830993 BFGS: 6 09:42:24 -11.297708 7.893078 BFGS: 7 09:42:24 -11.369416 7.896172 BFGS: 8 09:42:24 -11.437036 7.843060 BFGS: 9 09:42:24 -11.505685 7.760929 BFGS: 10 09:42:24 -11.575820 7.662035 BFGS: 11 09:42:24 -11.647117 7.552570 BFGS: 12 09:42:24 -11.719144 7.436045 BFGS: 13 09:42:24 -11.791495 7.314622 BFGS: 14 09:42:24 -11.863815 7.189716 BFGS: 15 09:42:24 -11.935807 7.062289 BFGS: 16 09:42:24 -12.007228 6.933021 BFGS: 17 09:42:24 -49.948308 5.905895 BFGS: 18 09:42:24 -50.011133 5.366369 BFGS: 19 09:42:24 -50.061949 4.784378 BFGS: 20 09:42:24 -50.100926 4.141940 BFGS: 21 09:42:24 -50.129615 3.463530 BFGS: 22 09:42:24 -50.154060 3.120587 BFGS: 23 09:42:24 -50.221416 3.191945 BFGS: 24 09:42:24 -50.281165 3.595698 BFGS: 25 09:42:24 -50.332164 3.871388 BFGS: 26 09:42:24 -50.377815 4.018002 BFGS: 27 09:42:24 -50.422888 4.037628 BFGS: 28 09:42:24 -50.470175 3.903775 BFGS: 29 09:42:24 -50.518859 3.579572 BFGS: 30 09:42:24 -50.566472 3.056179 BFGS: 31 09:42:24 -50.616229 2.891765 BFGS: 32 09:42:24 -50.660066 2.492795 BFGS: 33 09:42:24 -50.697057 1.940034 BFGS: 34 09:42:24 -50.734696 1.273133 BFGS: 35 09:42:24 -50.769213 0.757593 BFGS: 36 09:42:25 -50.807066 0.652965 BFGS: 37 09:42:25 -50.832598 0.464069 BFGS: 38 09:42:25 -50.845617 0.372055 BFGS: 39 09:42:25 -50.849921 0.365313 BFGS: 40 09:42:25 -50.850125 0.354464 BFGS: 41 09:42:25 -50.850165 0.349022 BFGS: 42 09:42:25 -50.850178 0.347536 BFGS: 43 09:42:25 -50.850206 0.343860 BFGS: 44 09:42:25 -50.850234 0.341774 BFGS: 45 09:42:25 -50.850350 0.335840 BFGS: 46 09:42:25 -50.850606 0.326988 BFGS: 47 09:42:25 -50.851304 0.309373 BFGS: 48 09:42:25 -50.852995 0.293296 BFGS: 49 09:42:25 -50.856916 0.363206 BFGS: 50 09:42:25 -50.864380 0.439678 BFGS: 51 09:42:25 -50.874096 0.387190 BFGS: 52 09:42:25 -34.808817 10.738700 BFGS: 53 09:42:25 -34.818953 10.717480 BFGS: 54 09:42:25 -34.856216 10.766241 BFGS: 55 09:42:25 -5.672148 7.937191 BFGS: 56 09:42:25 -35.260654 11.240074 BFGS: 57 09:42:25 -35.520742 11.511407 BFGS: 58 09:42:25 -35.818951 11.676877 BFGS: 59 09:42:25 -36.114645 11.778712 BFGS: 60 09:42:25 -36.409697 11.850918 BFGS: 61 09:42:25 -36.705374 11.908183 BFGS: 62 09:42:25 -37.002250 11.957151 BFGS: 63 09:42:25 -37.300436 12.000788 BFGS: 64 09:42:25 -37.599787 12.040265 BFGS: 65 09:42:25 -37.900027 12.075808 BFGS: 66 09:42:25 -38.200826 12.107114 BFGS: 67 09:42:25 -38.498059 12.133302 BFGS: 68 09:42:25 -38.789006 12.153671 BFGS: 69 09:42:25 -39.074287 12.167635 BFGS: 70 09:42:25 -39.354518 12.174354 BFGS: 71 09:42:25 -39.630303 12.172779 BFGS: 72 09:42:25 -39.902224 12.161666 BFGS: 73 09:42:25 -40.170846 12.139570 BFGS: 74 09:42:25 -40.436713 12.104829 BFGS: 75 09:42:25 -40.700357 12.055553 BFGS: 76 09:42:25 -40.962294 11.989598 BFGS: 77 09:42:25 -41.223029 11.904540 BFGS: 78 09:42:25 -41.483053 11.797647 BFGS: 79 09:42:25 -41.742844 11.665834 BFGS: 80 09:42:25 -42.002863 11.505623 BFGS: 81 09:42:25 -42.263553 11.313081 BFGS: 82 09:42:25 -42.525329 11.083753 BFGS: 83 09:42:25 -42.784550 10.816841 BFGS: 84 09:42:25 -43.036753 10.514352 BFGS: 85 09:42:25 -43.281362 10.175780 BFGS: 86 09:42:25 -43.517804 9.801545 BFGS: 87 09:42:25 -43.745527 9.392887 BFGS: 88 09:42:25 -43.964018 8.951770 BFGS: 89 09:42:25 -44.172810 8.480762 BFGS: 90 09:42:25 -44.371487 7.982893 BFGS: 91 09:42:25 -44.559687 7.461496 BFGS: 92 09:42:25 -44.737107 6.920041 BFGS: 93 09:42:25 -44.903497 6.361972 BFGS: 94 09:42:25 -45.058667 5.790558 BFGS: 95 09:42:25 -45.202487 5.208722 BFGS: 96 09:42:25 -45.334887 4.618854 BFGS: 97 09:42:25 -45.455875 4.022498 BFGS: 98 09:42:25 -22.347830 7.159630 BFGS: 99 09:42:25 -22.461345 7.019630 BFGS: 100 09:42:25 -22.646388 6.772997 BFGS: 101 09:42:25 -22.816181 6.538050 BFGS: 102 09:42:25 -22.979199 6.305484 BFGS: 103 09:42:25 -23.132963 6.075566 BFGS: 104 09:42:25 -23.267341 5.862799 BFGS: 105 09:42:25 -23.389314 5.657145 BFGS: 106 09:42:25 -23.502167 5.453082 BFGS: 107 09:42:25 -23.607630 5.247132 BFGS: 108 09:42:25 -19.141137 5.842851 BFGS: 109 09:42:25 -39.604819 4.038861 BFGS: 110 09:42:25 -45.865178 2.261814 BFGS: 111 09:42:25 -45.888697 2.258052 BFGS: 112 09:42:25 -39.632684 4.394865 BFGS: 113 09:42:25 -39.662007 4.276415 BFGS: 114 09:42:25 -45.886320 2.476425 BFGS: 115 09:42:25 -45.908818 2.578154 BFGS: 116 09:42:25 -39.710328 4.443326 BFGS: 117 09:42:25 -45.933276 2.737619 BFGS: 118 09:42:25 -45.945217 2.788639 BFGS: 119 09:42:25 -19.103259 5.632745 BFGS: 120 09:42:25 -45.966482 2.601812 BFGS: 121 09:42:25 -39.755004 4.377950 BFGS: 122 09:42:25 -23.602605 5.219138 BFGS: 123 09:42:25 -23.647326 5.169955 BFGS: 124 09:42:25 -45.975388 2.222157 BFGS: 125 09:42:25 -45.990018 2.172051 BFGS: 126 09:42:25 -18.695761 5.382736 BFGS: 127 09:42:25 -19.024352 5.218291 BFGS: 128 09:42:25 -45.851491 2.727013 BFGS: 129 09:42:25 -46.006354 2.160347 BFGS: 130 09:42:25 -18.905167 5.158334 BFGS: 131 09:42:25 -23.660725 5.345472 BFGS: 132 09:42:25 -45.912868 2.328967 BFGS: 133 09:42:25 -46.021116 2.145325 BFGS: 134 09:42:25 -18.962521 5.034652 BFGS: 135 09:42:25 -46.101739 2.087260 BFGS: 136 09:42:25 -39.871783 4.041634 BFGS: 137 09:42:25 -18.864421 5.084708 BFGS: 138 09:42:25 -18.978165 4.996381 BFGS: 139 09:42:25 -46.055062 2.122021 BFGS: 140 09:42:25 -46.113505 2.077312 BFGS: 141 09:42:25 -18.911991 5.040007 BFGS: 142 09:42:25 -19.012530 4.961570 BFGS: 143 09:42:25 -46.039801 2.132896 BFGS: 144 09:42:25 -46.094994 2.091422 BFGS: 145 09:42:25 -18.944230 5.014109 BFGS: 146 09:42:25 -46.146794 2.050522 BFGS: 147 09:42:25 -19.003038 4.966255 BFGS: 148 09:42:25 -39.888823 4.121616 BFGS: 149 09:42:25 -46.163453 2.035791 BFGS: 150 09:42:25 -18.921817 5.000697 BFGS: 151 09:42:25 -18.982767 4.963039 BFGS: 152 09:42:25 -46.099664 2.093321 BFGS: 153 09:42:25 -39.868542 4.150169 BFGS: 154 09:42:25 -18.968434 5.020502 BFGS: 155 09:42:25 -39.891057 4.256130 BFGS: 156 09:42:25 -23.607888 5.295423 BFGS: 157 09:42:25 -39.899980 4.280591 BFGS: 158 09:42:25 -46.177602 2.016867 BFGS: 159 09:42:25 -46.185356 2.010473 BFGS: 160 09:42:25 -46.214313 1.974326 BFGS: 161 09:42:25 -23.578435 5.592523 BFGS: 162 09:42:25 -39.914766 3.855740 BFGS: 163 09:42:25 -46.198055 1.989629 BFGS: 164 09:42:25 -46.216757 1.965632 BFGS: 165 09:42:25 -18.856422 4.512632 BFGS: 166 09:42:25 -46.218919 1.959089 BFGS: 167 09:42:25 -46.223920 1.952643 BFGS: 168 09:42:25 -18.789470 4.530395 BFGS: 169 09:42:25 -18.889225 4.596266 BFGS: 170 09:42:25 -46.188244 1.988763 BFGS: 171 09:42:25 -46.205214 1.975716 BFGS: 172 09:42:25 -18.832511 4.608901 BFGS: 173 09:42:25 -46.217440 1.963567 BFGS: 174 09:42:25 -18.903183 4.648631 BFGS: 175 09:42:25 -18.923829 4.654024 BFGS: 176 09:42:25 -46.153123 2.009869 BFGS: 177 09:42:25 -46.180688 1.993465 BFGS: 178 09:42:25 -18.860410 4.665671 BFGS: 179 09:42:25 -46.203374 1.977606 BFGS: 180 09:42:25 -18.929106 4.682355 BFGS: 181 09:42:25 -46.207410 1.974612 BFGS: 182 09:42:25 -23.618713 5.486332 BFGS: 183 09:42:25 -39.906716 3.940368 BFGS: 184 09:42:25 -46.216007 1.966430 BFGS: 185 09:42:25 -39.911584 3.929537 BFGS: 186 09:42:25 -46.219830 1.958914 BFGS: 187 09:42:26 -46.222973 1.946111 BFGS: 188 09:42:26 -46.227123 1.916729 BFGS: 189 09:42:26 -46.228967 1.907899 BFGS: 190 09:42:26 -46.241747 2.011770 BFGS: 191 09:42:26 -46.261484 2.115189 BFGS: 192 09:42:26 -39.872374 4.047799 BFGS: 193 09:42:26 -39.897566 4.004544 BFGS: 194 09:42:26 -39.913977 3.962352 BFGS: 195 09:42:26 -39.922056 3.919399 BFGS: 196 09:42:26 -18.782569 4.466794 BFGS: 197 09:42:26 -39.920292 3.941964 BFGS: 198 09:42:26 -39.923075 3.918702 BFGS: 199 09:42:26 -18.784331 4.743429 BFGS: 200 09:42:26 -18.809740 4.574289 BFGS: 201 09:42:26 -46.208650 1.926086 BFGS: 202 09:42:26 -46.240872 1.911948 BFGS: 203 09:42:26 -18.779038 4.802549 BFGS: 204 09:42:26 -18.840696 4.528736 BFGS: 205 09:42:26 -46.156684 1.956302 BFGS: 206 09:42:26 -46.210824 1.934650 BFGS: 207 09:42:26 -18.796235 4.782399 BFGS: 208 09:42:26 -46.239394 1.926007 BFGS: 209 09:42:26 -18.856401 4.580151 BFGS: 210 09:42:26 -39.926959 3.861984 BFGS: 211 09:42:26 -23.578215 5.553873 BFGS: 212 09:42:26 -46.236278 1.924395 BFGS: 213 09:42:26 -46.243872 1.922771 BFGS: 214 09:42:26 -18.465236 4.765517 BFGS: 215 09:42:26 -18.757194 4.598076 BFGS: 216 09:42:26 -46.102652 1.956410 BFGS: 217 09:42:26 -46.201868 1.937450 BFGS: 218 09:42:26 -18.551490 4.766983 BFGS: 219 09:42:26 -18.814853 4.607560 BFGS: 220 09:42:26 -46.057095 1.970047 BFGS: 221 09:42:26 -46.167551 1.949327 BFGS: 222 09:42:26 -18.625703 4.754987 BFGS: 223 09:42:26 -18.860222 4.611884 BFGS: 224 09:42:26 -46.024020 1.980867 BFGS: 225 09:42:26 -46.140689 1.958939 BFGS: 226 09:42:26 -18.685570 4.739994 BFGS: 227 09:42:26 -23.587610 5.545288 BFGS: 228 09:42:26 -18.858371 4.593166 BFGS: 229 09:42:26 -39.920561 3.894605 BFGS: 230 09:42:26 -46.185825 1.938896 BFGS: 231 09:42:26 -46.214952 1.937199 BFGS: 232 09:42:26 -18.545394 5.138095 BFGS: 233 09:42:26 -18.813114 4.695844 BFGS: 234 09:42:26 -45.999452 1.957140 BFGS: 235 09:42:26 -46.153349 1.946369 BFGS: 236 09:42:26 -18.604608 5.025623 BFGS: 237 09:42:26 -18.870228 4.618818 BFGS: 238 09:42:26 -45.898467 1.973825 BFGS: 239 09:42:26 -46.098970 1.957027 BFGS: 240 09:42:26 -18.632096 4.972337 BFGS: 241 09:42:26 -46.226255 1.942847 BFGS: 242 09:42:26 -18.823900 4.705998 BFGS: 243 09:42:26 -18.877382 4.632042 BFGS: 244 09:42:26 -45.807351 2.072595 BFGS: 245 09:42:26 -46.061479 1.969180 BFGS: 246 09:42:26 -18.567010 4.993341 BFGS: 247 09:42:26 -46.218368 1.947022 BFGS: 248 09:42:26 -18.817322 4.714117 BFGS: 249 09:42:26 -18.882976 4.638605 BFGS: 250 09:42:26 -45.713542 2.203747 BFGS: 251 09:42:26 -46.025280 1.980873 BFGS: 252 09:42:26 -18.517080 4.986797 BFGS: 253 09:42:26 -46.208640 1.951178 BFGS: 254 09:42:26 -18.816718 4.710644 BFGS: 255 09:42:26 -18.891916 4.637091 BFGS: 256 09:42:26 -45.844593 2.012613 BFGS: 257 09:42:26 -46.064854 1.979625 BFGS: 258 09:42:26 -18.627446 4.860710 BFGS: 259 09:42:26 -46.210019 1.952776 BFGS: 260 09:42:26 -18.839966 4.684081 BFGS: 261 09:42:26 -18.900286 4.632209 BFGS: 262 09:42:26 -45.904980 2.010247 BFGS: 263 09:42:26 -46.083734 1.979986 BFGS: 264 09:42:26 -18.683224 4.795640 BFGS: 265 09:42:26 -46.209034 1.954601 BFGS: 266 09:42:26 -18.855811 4.666668 BFGS: 267 09:42:26 -18.908125 4.626560 BFGS: 268 09:42:26 -45.938548 2.009877 BFGS: 269 09:42:26 -46.093888 1.981096 BFGS: 270 09:42:26 -18.718068 4.755329 BFGS: 271 09:42:26 -46.207145 1.956534 BFGS: 272 09:42:26 -18.868109 4.653832 BFGS: 273 09:42:26 -18.915494 4.621003 BFGS: 274 09:42:26 -45.959144 2.010546 BFGS: 275 09:42:26 -46.099580 1.982641 BFGS: 276 09:42:26 -18.742667 4.727638 BFGS: 277 09:42:26 -46.204833 1.958542 BFGS: 278 09:42:26 -18.878430 4.643707 BFGS: 279 09:42:26 -18.922527 4.615750 BFGS: 280 09:42:26 -45.972477 2.011872 BFGS: 281 09:42:26 -46.102674 1.984480 BFGS: 282 09:42:26 -18.761527 4.707264 BFGS: 283 09:42:26 -46.202278 1.960616 BFGS: 284 09:42:26 -18.887564 4.635333 BFGS: 285 09:42:26 -39.916398 3.877907 BFGS: 286 09:42:26 -46.162350 1.966212 BFGS: 287 09:42:26 -46.195867 1.959653 BFGS: 288 09:42:26 -18.574638 4.815213 BFGS: 289 09:42:26 -18.846289 4.658704 BFGS: 290 09:42:26 -46.016294 1.993372 BFGS: 291 09:42:26 -46.147155 1.970230 BFGS: 292 09:42:26 -18.669539 4.757079 BFGS: 293 09:42:26 -18.903714 4.621253 BFGS: 294 09:42:26 -45.975505 2.001937 BFGS: 295 09:42:26 -46.113942 1.977837 BFGS: 296 09:42:26 -18.731677 4.718930 BFGS: 297 09:42:26 -46.215968 1.957173 BFGS: 298 09:42:26 -18.868716 4.641374 BFGS: 299 09:42:26 -39.901783 3.973805 BFGS: 300 09:42:26 -46.152693 1.965984 BFGS: 301 09:42:26 -46.197793 1.958544 BFGS: 302 09:42:26 -18.565508 4.810796 BFGS: 303 09:42:26 -18.844958 4.654334 BFGS: 304 09:42:26 -46.010940 1.987962 BFGS: 305 09:42:26 -46.148317 1.967624 BFGS: 306 09:42:26 -18.660356 4.756414 BFGS: 307 09:42:26 -18.900761 4.618811 BFGS: 308 09:42:26 -45.968465 1.995298 BFGS: 309 09:42:26 -46.115280 1.973977 BFGS: 310 09:42:26 -18.721010 4.720662 BFGS: 311 09:42:26 -46.220368 1.955867 BFGS: 312 09:42:26 -18.862976 4.641171 BFGS: 313 09:42:26 -39.895863 4.012856 BFGS: 314 09:42:26 -46.131178 1.967090 BFGS: 315 09:42:26 -46.190131 1.958938 BFGS: 316 09:42:26 -18.575799 4.799560 BFGS: 317 09:42:26 -18.854459 4.645236 BFGS: 318 09:42:26 -45.997564 1.984388 BFGS: 319 09:42:26 -46.142854 1.966328 BFGS: 320 09:42:26 -18.664060 4.750663 BFGS: 321 09:42:26 -39.894646 4.022384 BFGS: 322 09:42:26 -45.961930 1.986658 BFGS: 323 09:42:26 -46.127701 1.967228 BFGS: 324 09:42:26 -18.689412 4.733648 BFGS: 325 09:42:26 -39.907385 3.943117 BFGS: 326 09:42:26 -45.947813 1.986417 BFGS: 327 09:42:26 -46.117729 1.967374 BFGS: 328 09:42:26 -18.705333 4.722017 BFGS: 329 09:42:26 -39.915667 3.891245 BFGS: 330 09:42:26 -45.935945 2.005083 BFGS: 331 09:42:26 -46.110320 1.967160 BFGS: 332 09:42:26 -18.716608 4.713201 BFGS: 333 09:42:26 -46.221413 1.952442 BFGS: 334 09:42:26 -18.860244 4.633794 BFGS: 335 09:42:26 -39.896771 4.012219 BFGS: 336 09:42:26 -46.074126 1.966744 BFGS: 337 09:42:26 -46.166783 1.957554 BFGS: 338 09:42:26 -18.610239 4.772304 BFGS: 339 09:42:26 -18.876670 4.623159 BFGS: 340 09:42:26 -45.966918 1.976922 BFGS: 341 09:42:26 -46.128137 1.962237 BFGS: 342 09:42:26 -18.678890 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2.528589 BFGS: 9731 09:43:44 -46.085879 2.020867 BFGS: 9732 09:43:44 -18.523951 4.723485 BFGS: 9733 09:43:44 -46.264857 1.932021 BFGS: 9734 09:43:44 -39.917349 4.881906 BFGS: 9735 09:43:44 -46.292426 1.914983 BFGS: 9736 09:43:44 -39.975558 4.553023 BFGS: 9737 09:43:44 -39.993727 4.447075 BFGS: 9738 09:43:44 -45.774106 2.529841 BFGS: 9739 09:43:44 -46.085590 2.021750 BFGS: 9740 09:43:44 -18.529240 4.721412 BFGS: 9741 09:43:44 -46.264486 1.932502 BFGS: 9742 09:43:44 -39.918364 4.876583 BFGS: 9743 09:43:44 -46.292066 1.915375 BFGS: 9744 09:43:44 -39.976304 4.549061 BFGS: 9745 09:43:44 -39.994420 4.443379 BFGS: 9746 09:43:44 -45.773712 2.530761 BFGS: 9747 09:43:44 -46.085339 2.022511 BFGS: 9748 09:43:44 -18.533916 4.719518 BFGS: 9749 09:43:44 -46.264155 1.932941 BFGS: 9750 09:43:44 -39.919279 4.871800 BFGS: 9751 09:43:44 -46.291743 1.915743 BFGS: 9752 09:43:44 -39.976978 4.545511 BFGS: 9753 09:43:44 -39.995047 4.440074 BFGS: 9754 09:43:44 -45.773362 2.531461 BFGS: 9755 09:43:44 -46.085116 2.023185 BFGS: 9756 09:43:44 -18.538109 4.717771 BFGS: 9757 09:43:44 -46.263856 1.933349 BFGS: 9758 09:43:44 -39.920113 4.867456 BFGS: 9759 09:43:44 -46.291452 1.916093 BFGS: 9760 09:43:44 -39.977594 4.542295 BFGS: 9761 09:43:44 -39.995619 4.437082 BFGS: 9762 09:43:44 -45.773046 2.532014 BFGS: 9763 09:43:44 -46.084917 2.023797 BFGS: 9764 09:43:44 -18.541910 4.716147 BFGS: 9765 09:43:44 -46.263584 1.933736 BFGS: 9766 09:43:44 -39.920882 4.863473 BFGS: 9767 09:43:44 -46.291185 1.916429 BFGS: 9768 09:43:44 -39.978163 4.539349 BFGS: 9769 09:43:44 -39.996148 4.434344 BFGS: 9770 09:43:44 -45.772759 2.532467 BFGS: 9771 09:43:44 -46.084736 2.024363 BFGS: 9772 09:43:44 -18.545389 4.714627 BFGS: 9773 09:43:44 -46.263333 1.934106 BFGS: 9774 09:43:44 -39.921594 4.859794 BFGS: 9775 09:43:44 -46.290940 1.916755 BFGS: 9776 09:43:44 -39.978692 4.536629 BFGS: 9777 09:43:44 -46.296710 1.913213 BFGS: 9778 09:43:44 -39.990302 4.469125 BFGS: 9779 09:43:44 -39.994365 4.445298 BFGS: 9780 09:43:44 -45.768679 2.553272 BFGS: 9781 09:43:44 -46.083931 2.036184 BFGS: 9782 09:43:44 -18.603328 4.693259 BFGS: 9783 09:43:44 -46.259677 1.939330 BFGS: 9784 09:43:44 -39.932295 4.800578 BFGS: 9785 09:43:44 -46.287107 1.920579 BFGS: 9786 09:43:44 -39.986119 4.493830 BFGS: 9787 09:43:44 -46.292893 1.916668 BFGS: 9788 09:43:44 -46.296465 1.914287 BFGS: 9789 09:43:44 -18.296923 4.856981 BFGS: 9790 09:43:44 -39.862073 5.185417 BFGS: 9791 09:43:44 -45.811275 2.440948 BFGS: 9792 09:43:44 -46.121425 2.002177 BFGS: 9793 09:43:44 -18.445972 4.764751 BFGS: 9794 09:43:44 -46.281718 1.920910 BFGS: 9795 09:43:44 -39.891823 5.025664 BFGS: 9796 09:43:44 -39.980404 4.529090 BFGS: 9797 09:43:44 -45.796185 2.472497 BFGS: 9798 09:43:44 -46.095535 2.011051 BFGS: 9799 09:43:44 -18.505425 4.725116 BFGS: 9800 09:43:44 -46.269326 1.927826 BFGS: 9801 09:43:44 -39.911253 4.919719 BFGS: 9802 09:43:44 -46.295944 1.912013 BFGS: 9803 09:43:44 -39.970174 4.588545 BFGS: 9804 09:43:44 -39.988338 4.483159 BFGS: 9805 09:43:44 -45.777578 2.516834 BFGS: 9806 09:43:44 -46.087957 2.016253 BFGS: 9807 09:43:44 -18.512576 4.724127 BFGS: 9808 09:43:44 -46.266210 1.930200 BFGS: 9809 09:43:44 -39.915244 4.898177 BFGS: 9810 09:43:44 -46.293598 1.913747 BFGS: 9811 09:43:44 -39.974036 4.566599 BFGS: 9812 09:43:44 -39.992294 4.460287 BFGS: 9813 09:43:44 -45.775602 2.523352 BFGS: 9814 09:43:44 -46.086458 2.018427 BFGS: 9815 09:43:44 -18.510292 4.728342 BFGS: 9816 09:43:44 -46.265795 1.930846 BFGS: 9817 09:43:44 -39.915456 4.897383 BFGS: 9818 09:43:44 -46.293340 1.914084 BFGS: 9819 09:43:44 -39.974441 4.564596 BFGS: 9820 09:43:44 -39.992763 4.457879 BFGS: 9821 09:43:45 -45.775271 2.525306 BFGS: 9822 09:43:45 -46.086268 2.019677 BFGS: 9823 09:43:45 -18.517195 4.725996 BFGS: 9824 09:43:45 -46.265398 1.931414 BFGS: 9825 09:43:45 -39.916642 4.891164 BFGS: 9826 09:43:45 -46.292938 1.914509 BFGS: 9827 09:43:45 -39.975285 4.560062 BFGS: 9828 09:43:45 -39.993537 4.453691 BFGS: 9829 09:43:45 -45.774797 2.526977 BFGS: 9830 09:43:45 -46.085970 2.020736 BFGS: 9831 09:43:45 -18.523345 4.723711 BFGS: 9832 09:43:45 -46.264989 1.931948 BFGS: 9833 09:43:45 -39.917776 4.885195 BFGS: 9834 09:43:45 -46.292538 1.914932 BFGS: 9835 09:43:45 -39.976111 4.555630 BFGS: 9836 09:43:45 -39.994302 4.449563 BFGS: 9837 09:43:45 -45.774351 2.528231 BFGS: 9838 09:43:45 -46.085685 2.021632 BFGS: 9839 09:43:45 -18.528752 4.721603 BFGS: 9840 09:43:45 -46.264615 1.932435 BFGS: 9841 09:43:45 -39.918806 4.879783 BFGS: 9842 09:43:45 -46.292173 1.915330 BFGS: 9843 09:43:45 -39.976866 4.551610 BFGS: 9844 09:43:45 -39.995003 4.445816 BFGS: 9845 09:43:45 -45.773951 2.529166 BFGS: 9846 09:43:45 -46.085431 2.022408 BFGS: 9847 09:43:45 -18.533550 4.719666 BFGS: 9848 09:43:45 -46.264278 1.932882 BFGS: 9849 09:43:45 -39.919739 4.874890 BFGS: 9850 09:43:45 -46.291845 1.915705 BFGS: 9851 09:43:45 -39.977552 4.547982 BFGS: 9852 09:43:45 -39.995640 4.442439 BFGS: 9853 09:43:45 -45.773593 2.529882 BFGS: 9854 09:43:45 -46.085204 2.023098 BFGS: 9855 09:43:45 -18.537861 4.717875 BFGS: 9856 09:43:45 -46.263973 1.933301 BFGS: 9857 09:43:45 -39.920592 4.870432 BFGS: 9858 09:43:45 -46.291547 1.916063 BFGS: 9859 09:43:45 -39.978180 4.544684 BFGS: 9860 09:43:45 -39.996224 4.439372 BFGS: 9861 09:43:45 -45.773270 2.530451 BFGS: 9862 09:43:45 -46.085001 2.023725 BFGS: 9863 09:43:45 -18.541776 4.716207 BFGS: 9864 09:43:45 -46.263694 1.933697 BFGS: 9865 09:43:45 -39.921378 4.866337 BFGS: 9866 09:43:45 -46.291274 1.916407 BFGS: 9867 09:43:45 -39.978761 4.541658 BFGS: 9868 09:43:45 -39.996764 4.436559 BFGS: 9869 09:43:45 -45.772975 2.530919 BFGS: 9870 09:43:45 -46.084816 2.024306 BFGS: 9871 09:43:45 -18.545362 4.714644 BFGS: 9872 09:43:45 -46.263437 1.934076 BFGS: 9873 09:43:45 -39.922109 4.862549 BFGS: 9874 09:43:45 -46.291022 1.916741 BFGS: 9875 09:43:45 -39.979303 4.538859 BFGS: 9876 09:43:45 -46.296786 1.913204 BFGS: 9877 09:43:45 -39.990927 4.471270 BFGS: 9878 09:43:45 -39.994993 4.447428 BFGS: 9879 09:43:45 -45.768893 2.551911 BFGS: 9880 09:43:45 -46.084006 2.036160 BFGS: 9881 09:43:45 -18.603401 4.693284 BFGS: 9882 09:43:45 -46.259787 1.939305 BFGS: 9883 09:43:45 -39.932803 4.803383 BFGS: 9884 09:43:45 -46.287196 1.920566 BFGS: 9885 09:43:45 -39.986723 4.496096 BFGS: 9886 09:43:45 -46.292976 1.916660 BFGS: 9887 09:43:45 -46.296545 1.914282 BFGS: 9888 09:43:45 -18.298811 4.855702 BFGS: 9889 09:43:45 -39.862770 5.187092 BFGS: 9890 09:43:45 -45.811492 2.439134 BFGS: 9891 09:43:45 -46.121472 2.002151 BFGS: 9892 09:43:45 -18.447185 4.763940 BFGS: 9893 09:43:45 -46.281731 1.920964 BFGS: 9894 09:43:45 -39.892562 5.027108 BFGS: 9895 09:43:45 -39.981165 4.530409 BFGS: 9896 09:43:45 -45.796319 2.470912 BFGS: 9897 09:43:45 -46.095557 2.011054 BFGS: 9898 09:43:45 -18.506531 4.724422 BFGS: 9899 09:43:45 -46.269341 1.927885 BFGS: 9900 09:43:45 -39.911985 4.921195 BFGS: 9901 09:43:45 -46.295941 1.912090 BFGS: 9902 09:43:45 -39.970939 4.589836 BFGS: 9903 09:43:45 -39.989105 4.484432 BFGS: 9904 09:43:45 -45.777706 2.515332 BFGS: 9905 09:43:45 -46.087976 2.016279 BFGS: 9906 09:43:45 -18.513588 4.723516 BFGS: 9907 09:43:45 -46.266230 1.930264 BFGS: 9908 09:43:45 -39.915962 4.899726 BFGS: 9909 09:43:45 -46.293600 1.913827 BFGS: 9910 09:43:45 -39.974791 4.567932 BFGS: 9911 09:43:45 -39.993054 4.461594 BFGS: 9912 09:43:45 -45.775733 2.521882 BFGS: 9913 09:43:45 -46.086481 2.018471 BFGS: 9914 09:43:45 -18.510857 4.728041 BFGS: 9915 09:43:45 -46.265839 1.930905 BFGS: 9916 09:43:45 -39.916102 4.899321 BFGS: 9917 09:43:45 -46.293366 1.914154 BFGS: 9918 09:43:45 -39.975149 4.566196 BFGS: 9919 09:43:45 -39.993480 4.459427 BFGS: 9920 09:43:45 -45.775422 2.523819 BFGS: 9921 09:43:45 -46.086307 2.019732 BFGS: 9922 09:43:45 -18.517803 4.725686 BFGS: 9923 09:43:45 -46.265447 1.931478 BFGS: 9924 09:43:45 -39.917287 4.893102 BFGS: 9925 09:43:45 -46.292967 1.914584 BFGS: 9926 09:43:45 -39.975989 4.561674 BFGS: 9927 09:43:45 -39.994250 4.455257 BFGS: 9928 09:43:45 -45.774949 2.525507 BFGS: 9929 09:43:45 -46.086010 2.020805 BFGS: 9930 09:43:45 -18.524017 4.723376 BFGS: 9931 09:43:45 -46.265036 1.932021 BFGS: 9932 09:43:45 -39.918429 4.887080 BFGS: 9933 09:43:45 -46.292564 1.915014 BFGS: 9934 09:43:45 -39.976820 4.557207 BFGS: 9935 09:43:45 -39.995019 4.451097 BFGS: 9936 09:43:45 -45.774499 2.526780 BFGS: 9937 09:43:45 -46.085724 2.021716 BFGS: 9938 09:43:45 -18.529489 4.721239 BFGS: 9939 09:43:45 -46.264659 1.932517 BFGS: 9940 09:43:45 -39.919468 4.881606 BFGS: 9941 09:43:45 -46.292196 1.915420 BFGS: 9942 09:43:45 -39.977581 4.553142 BFGS: 9943 09:43:45 -39.995725 4.447309 BFGS: 9944 09:43:45 -45.774096 2.527733 BFGS: 9945 09:43:45 -46.085468 2.022506 BFGS: 9946 09:43:45 -18.534349 4.719272 BFGS: 9947 09:43:45 -46.264318 1.932974 BFGS: 9948 09:43:45 -39.920411 4.876650 BFGS: 9949 09:43:45 -46.291865 1.915804 BFGS: 9950 09:43:45 -39.978273 4.549469 BFGS: 9951 09:43:45 -39.996368 4.443890 BFGS: 9952 09:43:45 -45.773734 2.528465 BFGS: 9953 09:43:45 -46.085239 2.023208 BFGS: 9954 09:43:45 -18.538718 4.717453 BFGS: 9955 09:43:45 -46.264010 1.933401 BFGS: 9956 09:43:45 -39.921274 4.872132 BFGS: 9957 09:43:45 -46.291563 1.916171 BFGS: 9958 09:43:45 -39.978908 4.546127 BFGS: 9959 09:43:45 -39.996958 4.440781 BFGS: 9960 09:43:45 -45.773407 2.529046 BFGS: 9961 09:43:45 -46.085033 2.023848 BFGS: 9962 09:43:45 -18.542686 4.715757 BFGS: 9963 09:43:45 -46.263727 1.933806 BFGS: 9964 09:43:45 -39.922069 4.867978 BFGS: 9965 09:43:45 -46.291287 1.916523 BFGS: 9966 09:43:45 -39.979496 4.543057 BFGS: 9967 09:43:45 -46.297041 1.912999 BFGS: 9968 09:43:45 -39.991156 4.475265 BFGS: 9969 09:43:45 -39.995230 4.451385 BFGS: 9970 09:43:45 -45.769290 2.550363 BFGS: 9971 09:43:45 -46.084199 2.035788 BFGS: 9972 09:43:45 -18.601375 4.694295 BFGS: 9973 09:43:45 -46.260067 1.939053 BFGS: 9974 09:43:45 -39.932807 4.808595 BFGS: 9975 09:43:45 -46.287453 1.920354 BFGS: 9976 09:43:45 -39.986943 4.500141 BFGS: 9977 09:43:45 -46.293224 1.916459 BFGS: 9978 09:43:45 -46.296790 1.914088 BFGS: 9979 09:43:45 -18.300783 4.853674 BFGS: 9980 09:43:45 -39.863201 5.189834 BFGS: 9981 09:43:45 -45.814152 2.431983 BFGS: 9982 09:43:45 -46.122339 2.001549 BFGS: 9983 09:43:45 -18.450147 4.761489 BFGS: 9984 09:43:45 -46.281977 1.920783 BFGS: 9985 09:43:45 -39.893139 5.029058 BFGS: 9986 09:43:45 -39.981581 4.533275 BFGS: 9987 09:43:45 -45.796571 2.469249 BFGS: 9988 09:43:45 -46.095669 2.010782 BFGS: 9989 09:43:45 -18.510550 4.721393 BFGS: 9990 09:43:45 -46.269241 1.927910 BFGS: 9991 09:43:45 -39.913080 4.920285 BFGS: 9992 09:43:45 -46.295807 1.912176 BFGS: 9993 09:43:45 -39.971900 4.589546 BFGS: 9994 09:43:45 -39.990034 4.484294 BFGS: 9995 09:43:45 -45.777743 2.514220 BFGS: 9996 09:43:45 -46.087907 2.016113 BFGS: 9997 09:43:45 -18.517755 4.720431 BFGS: 9998 09:43:45 -46.266055 1.930344 BFGS: 9999 09:43:45 -39.917153 4.898268 BFGS: 10000 09:43:45 -46.293408 1.913957 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.7724883847086992 eV/Angstrom Maximum stress component: 0.32668766162214846 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.85484942e-01 7.35914104e-29 1.45884512e-29] [4.14515058e-01 5.78209007e-28 5.71655025e-34] [8.54849425e-02 5.00000000e-01 1.45881058e-29] [9.14515058e-01 5.00000000e-01 2.04968599e-33] [6.68648160e-01 9.53830147e-32 5.00000000e-01] [3.31351840e-01 0.00000000e+00 5.00000000e-01] [1.68648160e-01 5.00000000e-01 5.00000000e-01] [8.31351840e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[9.954756486840546, -5.372747222890576e-34, 0.0], [-2.977066897601191e-34, 1.8324123669170398, 0.0], [0.0, 0.0, 2.982966797991464]]) forces = [[-4.93856946e-01 2.66542786e-35 0.00000000e+00] [ 4.93856946e-01 -2.14411299e-33 -2.87249254e-33] [-4.93856946e-01 -4.20826314e-33 0.00000000e+00] [ 4.93856946e-01 -2.66542786e-35 0.00000000e+00] [-7.72488385e-01 -2.70993022e-31 0.00000000e+00] [ 7.72488385e-01 -1.80731502e-31 0.00000000e+00] [-7.72488385e-01 -7.22717547e-31 0.00000000e+00] [ 7.72488385e-01 -1.80731502e-31 0.00000000e+00]] stress = [1.80047478e-01 1.90969208e-01 3.26687662e-01 0.00000000e+00 0.00000000e+00 2.82005193e-35] energy per atom = -5.786676054599202 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0