element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:48:16 -150.453689 14.3295 BFGS: 1 16:48:16 -159.092608 14.1235 BFGS: 2 16:48:16 -166.130512 13.6707 BFGS: 3 16:48:16 -173.082610 13.0503 BFGS: 4 16:48:16 -180.062910 12.2361 BFGS: 5 16:48:17 -186.970799 11.3267 BFGS: 6 16:48:17 -193.763795 10.4068 BFGS: 7 16:48:17 -200.417160 9.4927 BFGS: 8 16:48:17 -206.962723 8.6487 BFGS: 9 16:48:18 -212.806478 7.9782 BFGS: 10 16:48:18 -218.384667 7.7890 BFGS: 11 16:48:18 -223.808369 7.4583 BFGS: 12 16:48:18 -228.732846 6.8314 BFGS: 13 16:48:18 -233.156145 6.0165 BFGS: 14 16:48:19 -237.028326 5.2772 BFGS: 15 16:48:19 -240.483299 4.8057 BFGS: 16 16:48:20 -243.489787 4.2405 BFGS: 17 16:48:20 -246.223447 3.7978 BFGS: 18 16:48:20 -248.625862 3.2291 BFGS: 19 16:48:21 -250.817133 2.7630 BFGS: 20 16:48:22 -252.766718 2.3465 BFGS: 21 16:48:22 -254.465272 1.9687 BFGS: 22 16:48:22 -255.874936 1.4975 BFGS: 23 16:48:23 -257.025327 1.1742 BFGS: 24 16:48:23 -257.889289 0.8224 BFGS: 25 16:48:24 -258.411679 1.0382 BFGS: 26 16:48:25 -258.590861 1.2891 BFGS: 27 16:48:25 -258.773152 1.4037 BFGS: 28 16:48:25 -259.108609 1.4267 BFGS: 29 16:48:25 -259.385669 1.3726 BFGS: 30 16:48:26 -259.634429 1.3166 BFGS: 31 16:48:26 -259.860779 1.2474 BFGS: 32 16:48:27 -260.067163 1.1682 BFGS: 33 16:48:27 -260.255730 1.0805 BFGS: 34 16:48:27 -260.428663 0.9885 BFGS: 35 16:48:27 -260.588219 0.8931 BFGS: 36 16:48:28 -260.736418 0.7788 BFGS: 37 16:48:28 -260.856857 0.6033 BFGS: 38 16:48:28 -260.960397 0.4798 BFGS: 39 16:48:28 -261.050544 0.6336 BFGS: 40 16:48:29 -261.135317 0.7485 BFGS: 41 16:48:29 -261.217411 0.8674 BFGS: 42 16:48:30 -261.302422 0.9460 BFGS: 43 16:48:30 -261.392515 1.0129 BFGS: 44 16:48:30 -261.489798 1.0473 BFGS: 45 16:48:30 -261.594905 1.0642 BFGS: 46 16:48:31 -261.708499 1.0526 BFGS: 47 16:48:31 -261.830949 1.0197 BFGS: 48 16:48:31 -261.962552 0.9541 BFGS: 49 16:48:31 -262.103426 0.8545 BFGS: 50 16:48:32 -262.251231 0.6833 BFGS: 51 16:48:32 -262.338230 0.5394 BFGS: 52 16:48:32 -262.395341 0.4199 BFGS: 53 16:48:32 -262.460014 0.3726 BFGS: 54 16:48:33 -262.546583 0.3491 BFGS: 55 16:48:33 -262.671743 0.4456 BFGS: 56 16:48:34 -262.777380 0.5483 BFGS: 57 16:48:34 -262.859789 0.5827 BFGS: 58 16:48:34 -262.939945 0.6002 BFGS: 59 16:48:35 -263.029340 0.5748 BFGS: 60 16:48:35 -263.120501 0.4933 BFGS: 61 16:48:36 -263.213632 0.3690 BFGS: 62 16:48:36 -263.300196 0.2434 BFGS: 63 16:48:36 -263.366879 0.2430 BFGS: 64 16:48:37 -263.405364 0.3095 BFGS: 65 16:48:37 -263.439695 0.3354 BFGS: 66 16:48:37 -263.470514 0.3267 BFGS: 67 16:48:38 -263.535409 0.3457 BFGS: 68 16:48:38 -263.621405 0.3301 BFGS: 69 16:48:39 -263.699824 0.3107 BFGS: 70 16:48:39 -263.751675 0.3225 BFGS: 71 16:48:39 -263.791573 0.2898 BFGS: 72 16:48:39 -263.804023 0.1868 BFGS: 73 16:48:40 -263.826503 0.2005 BFGS: 74 16:48:40 -263.846749 0.2487 BFGS: 75 16:48:40 -263.879142 0.2815 BFGS: 76 16:48:40 -263.925825 0.3371 BFGS: 77 16:48:41 -263.981715 0.2895 BFGS: 78 16:48:41 -264.023858 0.2546 BFGS: 79 16:48:41 -264.056996 0.2503 BFGS: 80 16:48:41 -264.079659 0.2515 BFGS: 81 16:48:41 -264.092021 0.2422 BFGS: 82 16:48:42 -264.097124 0.2348 BFGS: 83 16:48:42 -264.104516 0.2067 BFGS: 84 16:48:42 -264.115642 0.1629 BFGS: 85 16:48:42 -264.127653 0.1178 BFGS: 86 16:48:42 -264.170624 0.2563 BFGS: 87 16:48:43 -264.388997 0.7834 BFGS: 88 16:48:43 -265.026619 1.7333 BFGS: 89 16:48:43 -265.145101 5.1638 BFGS: 90 16:48:43 -265.198269 3.0869 BFGS: 91 16:48:43 -265.749578 2.5086 BFGS: 92 16:48:44 -266.069003 1.4433 BFGS: 93 16:48:44 -266.459790 1.2754 BFGS: 94 16:48:44 -266.687796 1.2882 BFGS: 95 16:48:44 -266.873068 1.4673 BFGS: 96 16:48:44 -267.072123 0.5537 BFGS: 97 16:48:44 -267.154300 0.5344 BFGS: 98 16:48:44 -267.197740 0.5571 BFGS: 99 16:48:45 -267.291542 0.4105 BFGS: 100 16:48:45 -267.327740 0.2332 BFGS: 101 16:48:45 -267.359842 0.2755 BFGS: 102 16:48:45 -267.399748 0.3988 BFGS: 103 16:48:45 -267.432415 0.3839 BFGS: 104 16:48:45 -267.460353 0.2959 BFGS: 105 16:48:45 -267.480220 0.2042 BFGS: 106 16:48:45 -267.489231 0.2259 BFGS: 107 16:48:45 -267.491764 0.2271 BFGS: 108 16:48:46 -267.499178 0.2267 BFGS: 109 16:48:46 -267.507261 0.2252 BFGS: 110 16:48:46 -267.524361 0.2222 BFGS: 111 16:48:46 -267.538645 0.2350 BFGS: 112 16:48:46 -267.552206 0.2377 BFGS: 113 16:48:47 -267.565009 0.2298 BFGS: 114 16:48:47 -267.577021 0.2149 BFGS: 115 16:48:47 -267.588083 0.1960 BFGS: 116 16:48:47 -267.598148 0.1804 BFGS: 117 16:48:47 -267.607165 0.1696 BFGS: 118 16:48:47 -267.615159 0.1582 BFGS: 119 16:48:47 -267.622174 0.1464 BFGS: 120 16:48:47 -267.628307 0.1344 BFGS: 121 16:48:48 -267.633674 0.1239 BFGS: 122 16:48:48 -267.638423 0.1252 BFGS: 123 16:48:48 -267.642716 0.1268 BFGS: 124 16:48:48 -267.646723 0.1288 BFGS: 125 16:48:48 -267.650606 0.1311 BFGS: 126 16:48:48 -267.654506 0.1338 BFGS: 127 16:48:48 -267.658536 0.1368 BFGS: 128 16:48:48 -267.662773 0.1402 BFGS: 129 16:48:48 -267.667261 0.1438 BFGS: 130 16:48:48 -267.672019 0.1477 BFGS: 131 16:48:48 -267.677042 0.1517 BFGS: 132 16:48:48 -267.682308 0.1560 BFGS: 133 16:48:49 -267.687767 0.1603 BFGS: 134 16:48:49 -267.693270 0.1645 BFGS: 135 16:48:49 -267.698931 0.1688 BFGS: 136 16:48:49 -267.704827 0.1732 BFGS: 137 16:48:49 -267.711032 0.1777 BFGS: 138 16:48:49 -267.717606 0.1822 BFGS: 139 16:48:49 -267.724620 0.1896 BFGS: 140 16:48:49 -267.732139 0.2009 BFGS: 141 16:48:50 -267.740247 0.2129 BFGS: 142 16:48:50 -267.749039 0.2253 BFGS: 143 16:48:50 -267.758645 0.2443 BFGS: 144 16:48:50 -267.769219 0.2662 BFGS: 145 16:48:50 -267.780984 0.2907 BFGS: 146 16:48:50 -267.794214 0.3165 BFGS: 147 16:48:51 -267.809313 0.3461 BFGS: 148 16:48:51 -267.826792 0.3769 BFGS: 149 16:48:51 -267.847403 0.4134 BFGS: 150 16:48:51 -267.872074 0.4499 BFGS: 151 16:48:51 -267.902162 0.4952 BFGS: 152 16:48:51 -267.939069 0.5351 BFGS: 153 16:48:51 -267.984752 0.5886 BFGS: 154 16:48:51 -268.039874 0.6169 BFGS: 155 16:48:51 -268.105954 0.6787 BFGS: 156 16:48:51 -268.160556 0.8995 BFGS: 157 16:48:52 -268.241208 0.7913 BFGS: 158 16:48:52 -268.313173 0.7184 BFGS: 159 16:48:52 -268.379547 0.6242 BFGS: 160 16:48:52 -268.436782 0.5412 BFGS: 161 16:48:52 -268.484973 0.5335 BFGS: 162 16:48:52 -268.525821 0.5334 BFGS: 163 16:48:52 -268.562696 0.5239 BFGS: 164 16:48:52 -268.597110 0.5204 BFGS: 165 16:48:53 -268.628870 0.5114 BFGS: 166 16:48:53 -268.658648 0.5065 BFGS: 167 16:48:53 -268.686253 0.4996 BFGS: 168 16:48:53 -268.711995 0.4929 BFGS: 169 16:48:53 -268.735937 0.4879 BFGS: 170 16:48:53 -268.758152 0.4809 BFGS: 171 16:48:53 -268.778831 0.4766 BFGS: 172 16:48:53 -268.797981 0.4736 BFGS: 173 16:48:53 -268.815818 0.4749 BFGS: 174 16:48:54 -268.832368 0.4770 BFGS: 175 16:48:54 -268.846445 0.4789 BFGS: 176 16:48:54 -268.862268 0.4737 BFGS: 177 16:48:54 -268.875668 0.4764 BFGS: 178 16:48:54 -268.888700 0.4796 BFGS: 179 16:48:54 -268.901390 0.4835 BFGS: 180 16:48:54 -268.914259 0.4870 BFGS: 181 16:48:54 -268.927592 0.4907 BFGS: 182 16:48:54 -268.941877 0.4938 BFGS: 183 16:48:54 -268.957322 0.4969 BFGS: 184 16:48:54 -268.974460 0.4994 BFGS: 185 16:48:54 -268.993527 0.5014 BFGS: 186 16:48:55 -269.015009 0.5029 BFGS: 187 16:48:55 -269.039021 0.5039 BFGS: 188 16:48:55 -269.066047 0.5042 BFGS: 189 16:48:55 -269.096236 0.5039 BFGS: 190 16:48:55 -269.130099 0.5027 BFGS: 191 16:48:55 -269.167883 0.5053 BFGS: 192 16:48:55 -269.210171 0.5109 BFGS: 193 16:48:55 -269.257405 0.5153 BFGS: 194 16:48:55 -269.310291 0.5189 BFGS: 195 16:48:55 -269.369639 0.5208 BFGS: 196 16:48:55 -269.427657 0.5203 BFGS: 197 16:48:55 -269.475777 0.5189 BFGS: 198 16:48:55 -269.516935 0.5157 BFGS: 199 16:48:55 -269.553913 0.5129 BFGS: 200 16:48:55 -269.587393 0.5083 BFGS: 201 16:48:56 -269.619064 0.5047 BFGS: 202 16:48:56 -269.648790 0.4992 BFGS: 203 16:48:56 -269.677974 0.4952 BFGS: 204 16:48:56 -269.706049 0.4890 BFGS: 205 16:48:56 -269.734329 0.4845 BFGS: 206 16:48:56 -269.762061 0.4781 BFGS: 207 16:48:56 -269.790403 0.4731 BFGS: 208 16:48:56 -269.818654 0.4666 BFGS: 209 16:48:56 -269.847688 0.4611 BFGS: 210 16:48:56 -269.876973 0.4546 BFGS: 211 16:48:56 -269.907081 0.4486 BFGS: 212 16:48:56 -269.937639 0.4421 BFGS: 213 16:48:56 -269.968983 0.4357 BFGS: 214 16:48:56 -270.000848 0.4289 BFGS: 215 16:48:56 -270.033406 0.4222 BFGS: 216 16:48:56 -270.066454 0.4152 BFGS: 217 16:48:56 -270.100051 0.4080 BFGS: 218 16:48:57 -270.134024 0.4006 BFGS: 219 16:48:57 -270.168356 0.3931 BFGS: 220 16:48:57 -270.202882 0.3852 BFGS: 221 16:48:57 -270.237527 0.3772 BFGS: 222 16:48:57 -270.272125 0.3688 BFGS: 223 16:48:57 -270.306560 0.3601 BFGS: 224 16:48:57 -270.340657 0.3605 BFGS: 225 16:48:57 -270.374272 0.3748 BFGS: 226 16:48:57 -270.407227 0.3888 BFGS: 227 16:48:57 -270.439366 0.4031 BFGS: 228 16:48:57 -270.470520 0.4171 BFGS: 229 16:48:57 -270.500550 0.4312 BFGS: 230 16:48:57 -270.529333 0.4450 BFGS: 231 16:48:57 -270.556806 0.4585 BFGS: 232 16:48:57 -270.582980 0.4711 BFGS: 233 16:48:57 -270.608018 0.4827 BFGS: 234 16:48:58 -270.632314 0.4923 BFGS: 235 16:48:58 -270.656689 0.4989 BFGS: 236 16:48:58 -270.682673 0.5003 BFGS: 237 16:48:58 -270.708715 0.4935 BFGS: 238 16:48:58 -270.733600 0.4795 BFGS: 239 16:48:58 -270.758803 0.4609 BFGS: 240 16:48:58 -270.784585 0.4395 BFGS: 241 16:48:58 -270.810770 0.4166 BFGS: 242 16:48:58 -270.837105 0.3926 BFGS: 243 16:48:58 -270.863276 0.3683 BFGS: 244 16:48:58 -270.889031 0.3434 BFGS: 245 16:48:58 -270.914059 0.3185 BFGS: 246 16:48:58 -270.938146 0.2934 BFGS: 247 16:48:58 -270.960973 0.2682 BFGS: 248 16:48:58 -270.982362 0.2431 BFGS: 249 16:48:58 -271.001956 0.2175 BFGS: 250 16:48:59 -271.019618 0.1930 BFGS: 251 16:48:59 -271.034907 0.1661 BFGS: 252 16:48:59 -271.047790 0.1445 BFGS: 253 16:48:59 -271.057770 0.1260 BFGS: 254 16:48:59 -271.064738 0.1204 BFGS: 255 16:48:59 -271.071594 0.1266 BFGS: 256 16:48:59 -271.081465 0.1274 BFGS: 257 16:48:59 -271.092353 0.1316 BFGS: 258 16:48:59 -271.103909 0.1358 BFGS: 259 16:48:59 -271.114859 0.1366 BFGS: 260 16:48:59 -271.125802 0.1487 BFGS: 261 16:48:59 -271.136344 0.1642 BFGS: 262 16:48:59 -271.147250 0.1779 BFGS: 263 16:48:59 -271.158652 0.1898 BFGS: 264 16:48:59 -271.171139 0.1992 BFGS: 265 16:48:59 -271.184934 0.2076 BFGS: 266 16:49:00 -271.200406 0.2136 BFGS: 267 16:49:00 -271.217755 0.2187 BFGS: 268 16:49:00 -271.237240 0.2211 BFGS: 269 16:49:00 -271.259077 0.2221 BFGS: 270 16:49:00 -271.281213 0.2345 BFGS: 271 16:49:00 -271.303055 0.2486 BFGS: 272 16:49:00 -271.321924 0.2599 BFGS: 273 16:49:00 -271.338328 0.2688 BFGS: 274 16:49:00 -271.352549 0.2752 BFGS: 275 16:49:00 -271.364650 0.2794 BFGS: 276 16:49:00 -271.374685 0.2807 BFGS: 277 16:49:00 -271.382658 0.2793 BFGS: 278 16:49:00 -271.388811 0.2733 BFGS: 279 16:49:00 -271.393839 0.2623 BFGS: 280 16:49:00 -271.398500 0.2367 BFGS: 281 16:49:00 -271.407134 0.1905 BFGS: 282 16:49:00 -271.418580 0.1896 BFGS: 283 16:49:00 -271.431908 0.1814 BFGS: 284 16:49:00 -271.444815 0.1807 BFGS: 285 16:49:01 -271.457864 0.1786 BFGS: 286 16:49:01 -271.471249 0.1768 BFGS: 287 16:49:01 -271.484779 0.1743 BFGS: 288 16:49:01 -271.498471 0.1715 BFGS: 289 16:49:01 -271.512215 0.1683 BFGS: 290 16:49:01 -271.525992 0.1648 BFGS: 291 16:49:01 -271.539488 0.1612 BFGS: 292 16:49:01 -271.552574 0.1574 BFGS: 293 16:49:01 -271.565285 0.1536 BFGS: 294 16:49:01 -271.577658 0.1497 BFGS: 295 16:49:01 -271.589714 0.1458 BFGS: 296 16:49:01 -271.601471 0.1418 BFGS: 297 16:49:01 -271.612941 0.1379 BFGS: 298 16:49:01 -271.624135 0.1392 BFGS: 299 16:49:01 -271.635059 0.1400 BFGS: 300 16:49:01 -271.645718 0.1404 BFGS: 301 16:49:01 -271.656115 0.1405 BFGS: 302 16:49:01 -271.665654 0.1133 BFGS: 303 16:49:01 -271.675427 0.1162 BFGS: 304 16:49:02 -271.684994 0.1102 BFGS: 305 16:49:02 -271.694002 0.1083 BFGS: 306 16:49:02 -271.702683 0.1056 BFGS: 307 16:49:02 -271.710914 0.1033 BFGS: 308 16:49:02 -271.718780 0.1007 BFGS: 309 16:49:02 -271.726239 0.0982 BFGS: 310 16:49:02 -271.733328 0.0962 BFGS: 311 16:49:02 -271.740030 0.0973 BFGS: 312 16:49:02 -271.746366 0.0984 BFGS: 313 16:49:02 -271.752332 0.0995 BFGS: 314 16:49:02 -271.757938 0.1006 BFGS: 315 16:49:02 -271.763186 0.1016 BFGS: 316 16:49:03 -271.768085 0.1027 BFGS: 317 16:49:03 -271.772639 0.1038 BFGS: 318 16:49:03 -271.776855 0.1048 BFGS: 319 16:49:03 -271.780738 0.1059 BFGS: 320 16:49:03 -271.784297 0.1069 BFGS: 321 16:49:03 -271.787538 0.1079 BFGS: 322 16:49:03 -271.790471 0.1089 BFGS: 323 16:49:03 -271.793105 0.1099 BFGS: 324 16:49:03 -271.795450 0.1109 BFGS: 325 16:49:03 -271.797521 0.1119 BFGS: 326 16:49:03 -271.799332 0.1129 BFGS: 327 16:49:03 -271.800906 0.1139 BFGS: 328 16:49:03 -271.802267 0.1148 BFGS: 329 16:49:03 -271.803453 0.1157 BFGS: 330 16:49:03 -271.804514 0.1165 BFGS: 331 16:49:03 -271.805522 0.1173 BFGS: 332 16:49:03 -271.806573 0.1179 BFGS: 333 16:49:03 -271.807782 0.1184 BFGS: 334 16:49:03 -271.809216 0.1186 BFGS: 335 16:49:03 -271.810901 0.1186 BFGS: 336 16:49:03 -271.812868 0.1182 BFGS: 337 16:49:03 -271.815120 0.1177 BFGS: 338 16:49:03 -271.817649 0.1168 BFGS: 339 16:49:03 -271.820435 0.1158 BFGS: 340 16:49:04 -271.823462 0.1145 BFGS: 341 16:49:04 -271.826708 0.1130 BFGS: 342 16:49:04 -271.830155 0.1114 BFGS: 343 16:49:04 -271.833783 0.1095 BFGS: 344 16:49:04 -271.837577 0.1075 BFGS: 345 16:49:04 -271.841515 0.1053 BFGS: 346 16:49:04 -271.845585 0.1030 BFGS: 347 16:49:04 -271.849763 0.1006 BFGS: 348 16:49:04 -271.854040 0.0980 BFGS: 349 16:49:04 -271.858389 0.0952 BFGS: 350 16:49:04 -271.862803 0.0924 BFGS: 351 16:49:04 -271.867250 0.0894 BFGS: 352 16:49:04 -271.871729 0.0863 BFGS: 353 16:49:04 -271.876198 0.0830 BFGS: 354 16:49:04 -271.880668 0.0797 BFGS: 355 16:49:04 -271.885082 0.0761 BFGS: 356 16:49:04 -271.889466 0.0727 BFGS: 357 16:49:04 -271.893745 0.0688 BFGS: 358 16:49:04 -271.897961 0.0652 BFGS: 359 16:49:04 -271.902031 0.0616 BFGS: 360 16:49:04 -271.905996 0.0573 BFGS: 361 16:49:04 -271.909784 0.0538 BFGS: 362 16:49:04 -271.913417 0.0493 BFGS: 363 16:49:04 -271.916844 0.0454 BFGS: 364 16:49:04 -271.920064 0.0408 BFGS: 365 16:49:04 -271.923043 0.0366 BFGS: 366 16:49:04 -271.925711 0.0318 BFGS: 367 16:49:05 -271.928048 0.0275 BFGS: 368 16:49:05 -271.930026 0.0228 BFGS: 369 16:49:05 -271.931677 0.0187 BFGS: 370 16:49:05 -271.932988 0.0144 BFGS: 371 16:49:05 -271.933982 0.0107 BFGS: 372 16:49:05 -271.934654 0.0072 BFGS: 373 16:49:05 -271.935021 0.0046 BFGS: 374 16:49:05 -271.935101 0.0074 BFGS: 375 16:49:05 -271.935107 0.0058 BFGS: 376 16:49:05 -271.935115 0.0042 BFGS: 377 16:49:05 -271.935123 0.0011 BFGS: 378 16:49:05 -271.935123 0.0007 BFGS: 379 16:49:05 -271.935123 0.0005 BFGS: 380 16:49:05 -271.935123 0.0001 BFGS: 381 16:49:05 -271.935123 0.0001 BFGS: 382 16:49:05 -271.935123 0.0000 BFGS: 383 16:49:05 -271.935123 0.0000 BFGS: 384 16:49:05 -271.935123 0.0000 BFGS: 385 16:49:05 -271.935123 0.0000 BFGS: 386 16:49:05 -271.935123 0.0000 BFGS: 387 16:49:05 -271.935123 0.0000 BFGS: 388 16:49:05 -271.935123 0.0000 BFGS: 389 16:49:05 -271.935123 0.0000 BFGS: 390 16:49:05 -271.935123 0.0000 BFGS: 391 16:49:05 -271.935123 0.0000 BFGS: 392 16:49:05 -271.935123 0.0000 BFGS: 393 16:49:05 -271.935123 0.0000 BFGS: 394 16:49:06 -271.935123 0.0000 BFGS: 395 16:49:06 -271.935123 0.0000 BFGS: 396 16:49:06 -271.935123 0.0000 BFGS: 397 16:49:06 -271.935123 0.0000 BFGS: 398 16:49:06 -271.935123 0.0000 BFGS: 399 16:49:06 -271.935123 0.0000 BFGS: 400 16:49:06 -271.935123 0.0000 Minimization converged after 400 steps. Maximum force component: 8.417625672885176e-09 eV/Angstrom Maximum stress component: 1.2694739893984708e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.32261218e-01 2.50000000e-01] [0.00000000e+00 8.67738782e-01 7.50000000e-01] [5.00000000e-01 6.32261218e-01 2.50000000e-01] [5.00000000e-01 3.67738782e-01 7.50000000e-01] [3.88732102e-01 1.38122874e-16 0.00000000e+00] [6.11267898e-01 1.38122874e-16 5.00000000e-01] [8.88732102e-01 5.00000000e-01 0.00000000e+00] [1.11267898e-01 5.00000000e-01 5.00000000e-01] [6.11267898e-01 1.38122874e-16 0.00000000e+00] [3.88732102e-01 1.38122874e-16 5.00000000e-01] [1.11267898e-01 5.00000000e-01 0.00000000e+00] [8.88732102e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.57688624e-01 5.92628834e-01] [0.00000000e+00 2.42311376e-01 9.26288337e-02] [1.67154642e-36 7.57688624e-01 9.07371166e-01] [2.94533706e-36 2.42311376e-01 4.07371166e-01] [5.00000000e-01 2.57688624e-01 5.92628834e-01] [5.00000000e-01 7.42311376e-01 9.26288337e-02] [5.00000000e-01 2.57688624e-01 9.07371166e-01] [5.00000000e-01 7.42311376e-01 4.07371166e-01] [0.00000000e+00 5.89224009e-01 5.47374855e-01] [0.00000000e+00 4.10775991e-01 4.73748546e-02] [8.20242097e-37 5.89224009e-01 9.52625145e-01] [2.64721629e-36 4.10775991e-01 4.52625145e-01] [5.00000000e-01 8.92240095e-02 5.47374855e-01] [5.00000000e-01 9.10775991e-01 4.73748546e-02] [5.00000000e-01 8.92240095e-02 9.52625145e-01] [5.00000000e-01 9.10775991e-01 4.52625145e-01] [1.20382381e-01 5.38503269e-02 2.50000000e-01] [8.79617619e-01 9.46149673e-01 7.50000000e-01] [8.79617619e-01 5.38503269e-02 2.50000000e-01] [1.20382381e-01 9.46149673e-01 7.50000000e-01] [6.20382381e-01 5.53850327e-01 2.50000000e-01] [3.79617619e-01 4.46149673e-01 7.50000000e-01] [3.79617619e-01 5.53850327e-01 2.50000000e-01] [6.20382381e-01 4.46149673e-01 7.50000000e-01] [3.79557552e-01 3.79096320e-01 2.50000000e-01] [6.20442448e-01 6.20903680e-01 7.50000000e-01] [6.20442448e-01 3.79096320e-01 2.50000000e-01] [3.79557552e-01 6.20903680e-01 7.50000000e-01] [8.79557552e-01 8.79096320e-01 2.50000000e-01] [1.20442448e-01 1.20903680e-01 7.50000000e-01] [1.20442448e-01 8.79096320e-01 2.50000000e-01] [8.79557552e-01 1.20903680e-01 7.50000000e-01] [6.44529555e-01 2.95622745e-01 4.24071353e-01] [3.55470445e-01 7.04377255e-01 9.24071353e-01] [3.55470445e-01 2.95622745e-01 7.59286472e-02] [6.44529555e-01 7.04377255e-01 5.75928647e-01] [1.44529555e-01 7.95622745e-01 4.24071353e-01] [8.55470445e-01 2.04377255e-01 9.24071353e-01] [8.55470445e-01 7.95622745e-01 7.59286472e-02] [1.44529555e-01 2.04377255e-01 5.75928647e-01] [3.55470445e-01 7.04377255e-01 5.75928647e-01] [6.44529555e-01 2.95622745e-01 7.59286472e-02] [6.44529555e-01 7.04377255e-01 9.24071353e-01] [3.55470445e-01 2.95622745e-01 4.24071353e-01] [8.55470445e-01 2.04377255e-01 5.75928647e-01] [1.44529555e-01 7.95622745e-01 7.59286472e-02] [1.44529555e-01 2.04377255e-01 9.24071353e-01] [8.55470445e-01 7.95622745e-01 4.24071353e-01] [6.84594765e-01 1.30013339e-01 4.26618262e-01] [3.15405235e-01 8.69986661e-01 9.26618262e-01] [3.15405235e-01 1.30013339e-01 7.33817379e-02] [6.84594765e-01 8.69986661e-01 5.73381738e-01] [1.84594765e-01 6.30013339e-01 4.26618262e-01] [8.15405235e-01 3.69986661e-01 9.26618262e-01] [8.15405235e-01 6.30013339e-01 7.33817379e-02] [1.84594765e-01 3.69986661e-01 5.73381738e-01] [3.15405235e-01 8.69986661e-01 5.73381738e-01] [6.84594765e-01 1.30013339e-01 7.33817379e-02] [6.84594765e-01 8.69986661e-01 9.26618262e-01] [3.15405235e-01 1.30013339e-01 4.26618262e-01] [8.15405235e-01 3.69986661e-01 5.73381738e-01] [1.84594765e-01 6.30013339e-01 7.33817379e-02] [1.84594765e-01 3.69986661e-01 9.26618262e-01] [8.15405235e-01 6.30013339e-01 4.26618262e-01] [8.14665531e-01 1.17081662e-01 4.11581229e-01] [1.85334469e-01 8.82918338e-01 9.11581229e-01] [1.85334469e-01 1.17081662e-01 8.84187711e-02] [8.14665531e-01 8.82918338e-01 5.88418771e-01] [3.14665531e-01 6.17081662e-01 4.11581229e-01] [6.85334469e-01 3.82918338e-01 9.11581229e-01] [6.85334469e-01 6.17081662e-01 8.84187711e-02] [3.14665531e-01 3.82918338e-01 5.88418771e-01] [1.85334469e-01 8.82918338e-01 5.88418771e-01] [8.14665531e-01 1.17081662e-01 8.84187711e-02] [8.14665531e-01 8.82918338e-01 9.11581229e-01] [1.85334469e-01 1.17081662e-01 4.11581229e-01] [6.85334469e-01 3.82918338e-01 5.88418771e-01] [3.14665531e-01 6.17081662e-01 8.84187711e-02] [3.14665531e-01 3.82918338e-01 9.11581229e-01] [6.85334469e-01 6.17081662e-01 4.11581229e-01]] cellpar = Cell([[16.984575062467577, -3.80773729345628e-36, 0.0], [7.913692650958723e-36, 12.750717208102312, 0.0], [0.0, 0.0, 10.90511445824128]]) forces = [[-8.37404204e-31 -6.00107328e-09 0.00000000e+00] [ 4.18702102e-31 6.00107328e-09 4.30130923e-30] [-1.67480841e-30 -6.00107328e-09 0.00000000e+00] [ 3.72454731e-45 6.00107328e-09 2.15065462e-30] [-4.26598316e-10 9.56382076e-47 0.00000000e+00] [ 4.26598316e-10 -9.56382076e-47 0.00000000e+00] [-4.26598316e-10 9.56382076e-47 0.00000000e+00] [ 4.26598316e-10 -4.71494171e-30 5.37663654e-31] [ 4.26598316e-10 -9.56382076e-47 0.00000000e+00] [-4.26598316e-10 9.56382076e-47 0.00000000e+00] [ 4.26598316e-10 -9.56382076e-47 0.00000000e+00] [-4.26598316e-10 9.56382076e-47 0.00000000e+00] [-2.96966782e-45 -4.78479468e-09 -1.28786678e-09] [ 2.96966782e-45 4.78479468e-09 -1.28786678e-09] [-2.96966782e-45 -4.78479468e-09 1.28786678e-09] [ 2.96966782e-45 4.78479468e-09 1.28786678e-09] [-2.96966782e-45 -4.78479468e-09 -1.28786678e-09] [ 2.96966782e-45 4.78479468e-09 -1.28786678e-09] [-5.23377627e-32 -4.78479468e-09 1.28786678e-09] [ 5.23377627e-32 4.78479468e-09 1.28786678e-09] [ 3.99043647e-46 6.42947980e-10 -1.20293204e-09] [-3.99043647e-46 -6.42947980e-10 -1.20293204e-09] [ 3.34961681e-30 6.42947980e-10 1.20293204e-09] [-3.34961681e-30 -6.42947980e-10 1.20293204e-09] [ 3.99043647e-46 6.42947980e-10 -1.20293204e-09] [-3.99043647e-46 -6.42947980e-10 -1.20293204e-09] [ 3.34961681e-30 6.42947980e-10 1.20293204e-09] [-3.34961681e-30 -6.42947980e-10 1.20293204e-09] [ 1.44248305e-09 -1.73862341e-09 0.00000000e+00] [-1.44248305e-09 1.73862341e-09 -2.15065462e-30] [-1.44248305e-09 -1.73862341e-09 0.00000000e+00] [ 1.44248305e-09 1.73862341e-09 -1.07532731e-30] [ 1.44248305e-09 -1.73862341e-09 0.00000000e+00] [-1.44248305e-09 1.73862341e-09 8.06495481e-31] [-1.44248305e-09 -1.73862341e-09 0.00000000e+00] [ 1.44248305e-09 1.73862341e-09 5.37663654e-31] [-3.00696146e-10 8.41762567e-09 0.00000000e+00] [ 3.00696146e-10 -8.41762567e-09 2.15065462e-30] [ 3.00696146e-10 8.41762567e-09 -4.30130923e-30] [-3.00696146e-10 -8.41762567e-09 0.00000000e+00] [-3.00696146e-10 8.41762567e-09 0.00000000e+00] [ 3.00696146e-10 -8.41762567e-09 0.00000000e+00] [ 3.00696146e-10 8.41762567e-09 0.00000000e+00] [-3.00696146e-10 -8.41762567e-09 0.00000000e+00] [ 1.55594198e-09 -4.03597025e-09 7.20693685e-10] [-1.55594198e-09 4.03597025e-09 7.20693685e-10] [-1.55594198e-09 -4.03597025e-09 -7.20693685e-10] [ 1.55594198e-09 4.03597025e-09 -7.20693685e-10] [ 1.55594198e-09 -4.03597025e-09 7.20693685e-10] [-1.55594198e-09 4.03597025e-09 7.20693685e-10] [-1.55594198e-09 -4.03597025e-09 -7.20693685e-10] [ 1.55594198e-09 4.03597025e-09 -7.20693685e-10] [-1.55594198e-09 4.03597025e-09 -7.20693685e-10] [ 1.55594198e-09 -4.03597025e-09 -7.20693685e-10] [ 1.55594198e-09 4.03597025e-09 7.20693685e-10] [-1.55594198e-09 -4.03597025e-09 7.20693685e-10] [-1.55594198e-09 4.03597025e-09 -7.20693685e-10] [ 1.55594198e-09 -4.03597025e-09 -7.20693685e-10] [ 1.55594198e-09 4.03597025e-09 7.20693685e-10] [-1.55594198e-09 -4.03597025e-09 7.20693685e-10] [-2.50752330e-09 -8.79984171e-10 3.88419489e-10] [ 2.50752330e-09 8.79984171e-10 3.88419489e-10] [ 2.50752330e-09 -8.79984171e-10 -3.88419489e-10] [-2.50752330e-09 8.79984171e-10 -3.88419489e-10] [-2.50752330e-09 -8.79984171e-10 3.88419489e-10] [ 2.50752330e-09 8.79984171e-10 3.88419489e-10] [ 2.50752330e-09 -8.79984171e-10 -3.88419489e-10] [-2.50752330e-09 8.79984171e-10 -3.88419489e-10] [ 2.50752330e-09 8.79984171e-10 -3.88419489e-10] [-2.50752330e-09 -8.79984171e-10 -3.88419489e-10] [-2.50752330e-09 8.79984171e-10 3.88419489e-10] [ 2.50752330e-09 -8.79984171e-10 3.88419489e-10] [ 2.50752330e-09 8.79984171e-10 -3.88419489e-10] [-2.50752330e-09 -8.79984171e-10 -3.88419489e-10] [-2.50752330e-09 8.79984171e-10 3.88419489e-10] [ 2.50752330e-09 -8.79984171e-10 3.88419489e-10] [ 8.13359015e-10 -1.99324663e-09 -1.64329108e-09] [-8.13359015e-10 1.99324663e-09 -1.64329108e-09] [-8.13359015e-10 -1.99324663e-09 1.64329108e-09] [ 8.13359015e-10 1.99324663e-09 1.64329108e-09] [ 8.13359015e-10 -1.99324663e-09 -1.64329108e-09] [-8.13359015e-10 1.99324663e-09 -1.64329108e-09] [-8.13359015e-10 -1.99324663e-09 1.64329108e-09] [ 8.13359015e-10 1.99324663e-09 1.64329108e-09] [-8.13359015e-10 1.99324663e-09 1.64329108e-09] [ 8.13359015e-10 -1.99324663e-09 1.64329108e-09] [ 8.13359015e-10 1.99324663e-09 -1.64329108e-09] [-8.13359015e-10 -1.99324663e-09 -1.64329108e-09] [-8.13359015e-10 1.99324663e-09 1.64329108e-09] [ 8.13359015e-10 -1.99324663e-09 1.64329108e-09] [ 8.13359015e-10 1.99324663e-09 -1.64329108e-09] [-8.13359015e-10 -1.99324663e-09 -1.64329108e-09]] stress = [ 8.90383014e-11 1.26947399e-10 4.83416067e-12 0.00000000e+00 0.00000000e+00 -1.08567153e-47] energy per atom = -2.955816551680179 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0