element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 15:18:19 -1582.721241 1.176991 BFGS: 1 15:18:20 -1586.129999 1.000157 BFGS: 2 15:18:22 -1593.363863 0.570043 BFGS: 3 15:18:24 -1596.678981 0.209415 BFGS: 4 15:18:27 -1596.973053 0.161852 BFGS: 5 15:18:28 -1596.987549 0.177340 BFGS: 6 15:18:30 -1597.004064 0.186843 BFGS: 7 15:18:34 -1597.015423 0.184810 BFGS: 8 15:18:38 -1597.026977 0.177266 BFGS: 9 15:18:41 -1597.037452 0.169990 BFGS: 10 15:18:44 -1597.046102 0.167216 BFGS: 11 15:18:47 -1597.051943 0.169675 BFGS: 12 15:18:48 -1597.057748 0.174447 BFGS: 13 15:18:53 -1597.068471 0.181816 BFGS: 14 15:18:55 -1597.085426 0.189091 BFGS: 15 15:18:56 -1597.103659 0.193964 BFGS: 16 15:18:59 -1597.123190 0.197596 BFGS: 17 15:19:00 -1597.143717 0.200518 BFGS: 18 15:19:02 -1597.164994 0.202997 BFGS: 19 15:19:04 -1597.186850 0.205178 BFGS: 20 15:19:05 -1597.209162 0.207150 BFGS: 21 15:19:08 -1597.231841 0.208969 BFGS: 22 15:19:10 -1597.254819 0.210673 BFGS: 23 15:19:13 -1597.278045 0.212289 BFGS: 24 15:19:17 -1597.301477 0.213839 BFGS: 25 15:19:19 -1597.325080 0.215336 BFGS: 26 15:19:21 -1597.348824 0.216793 BFGS: 27 15:19:22 -1597.372681 0.218220 BFGS: 28 15:19:24 -1597.396626 0.219625 BFGS: 29 15:19:27 -1597.420631 0.221015 BFGS: 30 15:19:29 -1597.444662 0.222398 BFGS: 31 15:19:31 -1597.468789 0.223771 BFGS: 32 15:19:34 -1597.493075 0.225122 BFGS: 33 15:19:36 -1597.517574 0.226440 BFGS: 34 15:19:38 -1597.542330 0.227717 BFGS: 35 15:19:40 -1597.567376 0.228949 BFGS: 36 15:19:41 -1597.592736 0.230133 BFGS: 37 15:19:43 -1597.618427 0.231268 BFGS: 38 15:19:45 -1597.644457 0.232353 BFGS: 39 15:19:48 -1597.670826 0.233390 BFGS: 40 15:19:50 -1597.697531 0.234382 BFGS: 41 15:19:53 -1597.724564 0.235329 BFGS: 42 15:19:57 -1597.751915 0.236236 BFGS: 43 15:20:00 -1597.779572 0.237104 BFGS: 44 15:20:01 -1597.807520 0.237937 BFGS: 45 15:20:03 -1597.835748 0.238738 BFGS: 46 15:20:05 -1597.864240 0.239510 BFGS: 47 15:20:08 -1597.892983 0.240254 BFGS: 48 15:20:13 -1597.921964 0.240975 BFGS: 49 15:20:16 -1597.951171 0.241673 BFGS: 50 15:20:18 -1597.980592 0.242351 BFGS: 51 15:20:20 -1598.010216 0.243012 BFGS: 52 15:20:22 -1598.040034 0.243657 BFGS: 53 15:20:24 -1598.070035 0.244287 BFGS: 54 15:20:26 -1598.100213 0.244904 BFGS: 55 15:20:29 -1598.130558 0.245510 BFGS: 56 15:20:31 -1598.161064 0.246105 BFGS: 57 15:20:33 -1598.191724 0.246692 BFGS: 58 15:20:36 -1598.222532 0.247271 BFGS: 59 15:20:39 -1598.253484 0.247842 BFGS: 60 15:20:43 -1598.284574 0.248407 BFGS: 61 15:20:45 -1598.315798 0.248967 BFGS: 62 15:20:47 -1598.347153 0.249523 BFGS: 63 15:20:49 -1598.378634 0.250074 BFGS: 64 15:20:52 -1598.410238 0.250622 BFGS: 65 15:20:58 -1598.441963 0.251166 BFGS: 66 15:21:02 -1598.473806 0.251709 BFGS: 67 15:21:07 -1598.505766 0.252249 BFGS: 68 15:21:14 -1598.537838 0.252788 BFGS: 69 15:21:19 -1598.570023 0.253326 BFGS: 70 15:21:27 -1598.602319 0.253863 BFGS: 71 15:21:36 -1598.634723 0.254399 BFGS: 72 15:21:41 -1598.667235 0.254935 BFGS: 73 15:21:51 -1598.699853 0.255471 BFGS: 74 15:21:57 -1598.732578 0.256008 BFGS: 75 15:22:04 -1598.765407 0.256544 BFGS: 76 15:22:06 -1598.798340 0.257082 BFGS: 77 15:22:10 -1598.831377 0.257620 BFGS: 78 15:22:15 -1598.864517 0.258159 BFGS: 79 15:22:17 -1598.897759 0.258699 BFGS: 80 15:22:21 -1598.931103 0.259241 BFGS: 81 15:22:25 -1598.964549 0.259784 BFGS: 82 15:22:30 -1598.998097 0.260328 BFGS: 83 15:22:34 -1599.031747 0.260874 BFGS: 84 15:22:38 -1599.065497 0.261422 BFGS: 85 15:22:43 -1599.099349 0.261971 BFGS: 86 15:22:45 -1599.133303 0.262523 BFGS: 87 15:22:48 -1599.167357 0.263076 BFGS: 88 15:22:52 -1599.201513 0.263632 BFGS: 89 15:22:55 -1599.235770 0.264189 BFGS: 90 15:22:57 -1599.270129 0.264749 BFGS: 91 15:23:00 -1599.304590 0.265311 BFGS: 92 15:23:03 -1599.339152 0.265875 BFGS: 93 15:23:07 -1599.373817 0.266441 BFGS: 94 15:23:15 -1599.408583 0.267010 BFGS: 95 15:23:18 -1599.443453 0.267582 BFGS: 96 15:23:23 -1599.478425 0.268156 BFGS: 97 15:23:26 -1599.513500 0.268732 BFGS: 98 15:23:31 -1599.548678 0.269311 BFGS: 99 15:23:37 -1599.583960 0.269892 BFGS: 100 15:23:43 -1599.619347 0.270476 BFGS: 101 15:23:48 -1599.654837 0.271063 BFGS: 102 15:23:52 -1599.690432 0.271652 BFGS: 103 15:23:56 -1599.726132 0.272244 BFGS: 104 15:24:01 -1599.761938 0.272839 BFGS: 105 15:24:04 -1599.797849 0.273436 BFGS: 106 15:24:07 -1599.833866 0.274037 BFGS: 107 15:24:11 -1599.869990 0.274640 BFGS: 108 15:24:17 -1599.906221 0.275246 BFGS: 109 15:24:21 -1599.942559 0.275855 BFGS: 110 15:24:24 -1599.979004 0.276466 BFGS: 111 15:24:27 -1600.015558 0.277081 BFGS: 112 15:24:30 -1600.052221 0.277698 BFGS: 113 15:24:33 -1600.088992 0.278319 BFGS: 114 15:24:36 -1600.125873 0.278942 BFGS: 115 15:24:40 -1600.162863 0.279569 BFGS: 116 15:24:44 -1600.199964 0.280198 BFGS: 117 15:24:47 -1600.237176 0.280831 BFGS: 118 15:24:50 -1600.274499 0.281466 BFGS: 119 15:24:56 -1600.311933 0.282105 BFGS: 120 15:25:01 -1600.349480 0.282746 BFGS: 121 15:25:06 -1600.387139 0.283391 BFGS: 122 15:25:11 -1600.424911 0.284039 BFGS: 123 15:25:16 -1600.462797 0.284690 BFGS: 124 15:25:21 -1600.500796 0.285344 BFGS: 125 15:25:24 -1600.538911 0.286001 BFGS: 126 15:25:26 -1600.577140 0.286662 BFGS: 127 15:25:30 -1600.615484 0.287326 BFGS: 128 15:25:33 -1600.653945 0.287993 BFGS: 129 15:25:36 -1600.692522 0.288663 BFGS: 130 15:25:47 -1600.731216 0.289337 BFGS: 131 15:25:50 -1600.770027 0.290014 BFGS: 132 15:25:53 -1600.808957 0.290694 BFGS: 133 15:25:56 -1600.848005 0.291377 BFGS: 134 15:26:02 -1600.887171 0.292064 BFGS: 135 15:26:11 -1600.926458 0.292755 BFGS: 136 15:26:16 -1600.965864 0.293448 BFGS: 137 15:26:20 -1601.005391 0.294146 BFGS: 138 15:26:27 -1601.045039 0.294846 BFGS: 139 15:26:35 -1601.084809 0.295550 BFGS: 140 15:26:45 -1601.124700 0.296258 BFGS: 141 15:26:51 -1601.164715 0.296969 BFGS: 142 15:26:59 -1601.204853 0.297683 BFGS: 143 15:27:06 -1601.245114 0.298401 BFGS: 144 15:27:22 -1601.285500 0.299123 BFGS: 145 15:27:31 -1601.326011 0.299848 BFGS: 146 15:27:37 -1601.366647 0.300577 BFGS: 147 15:27:49 -1601.407409 0.301310 BFGS: 148 15:27:54 -1601.448298 0.302046 BFGS: 149 15:28:13 -1601.489314 0.302786 BFGS: 150 15:28:27 -1601.530457 0.303529 BFGS: 151 15:28:35 -1601.571729 0.304276 BFGS: 152 15:28:46 -1601.613130 0.305027 BFGS: 153 15:28:52 -1601.654660 0.305782 BFGS: 154 15:28:55 -1601.696320 0.306541 BFGS: 155 15:29:06 -1601.738111 0.307303 BFGS: 156 15:29:16 -1601.780034 0.308069 BFGS: 157 15:29:27 -1601.822088 0.308839 BFGS: 158 15:29:31 -1601.864274 0.309613 BFGS: 159 15:29:36 -1601.906594 0.310391 BFGS: 160 15:29:47 -1601.949047 0.311173 BFGS: 161 15:29:52 -1601.991634 0.311959 BFGS: 162 15:29:57 -1602.034357 0.312749 BFGS: 163 15:30:09 -1602.077215 0.313542 BFGS: 164 15:30:16 -1602.120209 0.314340 BFGS: 165 15:30:23 -1602.163340 0.315142 BFGS: 166 15:30:28 -1602.206608 0.315948 BFGS: 167 15:30:34 -1602.250015 0.316758 BFGS: 168 15:30:44 -1602.293560 0.317572 BFGS: 169 15:30:46 -1602.337245 0.318391 BFGS: 170 15:30:54 -1602.381070 0.319213 BFGS: 171 15:31:04 -1602.425035 0.320040 BFGS: 172 15:31:15 -1602.469142 0.320871 BFGS: 173 15:31:26 -1602.513391 0.321706 BFGS: 174 15:31:36 -1602.557782 0.322546 BFGS: 175 15:31:40 -1602.602318 0.323390 BFGS: 176 15:31:48 -1602.646997 0.324238 BFGS: 177 15:31:55 -1602.691821 0.325091 BFGS: 178 15:32:00 -1602.736790 0.325948 BFGS: 179 15:32:11 -1602.781906 0.326810 BFGS: 180 15:32:21 -1602.827168 0.327676 BFGS: 181 15:32:30 -1602.872578 0.328547 BFGS: 182 15:32:39 -1602.918137 0.329422 BFGS: 183 15:32:46 -1602.963845 0.330302 BFGS: 184 15:32:53 -1603.009702 0.331186 BFGS: 185 15:33:03 -1603.055710 0.332075 BFGS: 186 15:33:09 -1603.101869 0.332969 BFGS: 187 15:33:19 -1603.148180 0.333867 BFGS: 188 15:33:27 -1603.194644 0.334770 BFGS: 189 15:33:39 -1603.241261 0.335678 BFGS: 190 15:33:44 -1603.288033 0.336591 BFGS: 191 15:33:55 -1603.334960 0.337509 BFGS: 192 15:33:57 -1603.382042 0.338431 BFGS: 193 15:34:02 -1603.429282 0.339359 BFGS: 194 15:34:15 -1603.476678 0.340291 BFGS: 195 15:34:24 -1603.524233 0.341228 BFGS: 196 15:34:31 -1603.571947 0.342171 BFGS: 197 15:34:39 -1603.619820 0.343118 BFGS: 198 15:34:46 -1603.667854 0.344070 BFGS: 199 15:34:53 -1603.716050 0.345028 BFGS: 200 15:35:01 -1603.764408 0.345991 BFGS: 201 15:35:15 -1603.812929 0.346959 BFGS: 202 15:35:19 -1603.861614 0.347932 BFGS: 203 15:35:25 -1603.910463 0.348911 BFGS: 204 15:35:31 -1603.959478 0.349895 BFGS: 205 15:35:42 -1604.008660 0.350884 BFGS: 206 15:35:50 -1604.058009 0.351879 BFGS: 207 15:35:58 -1604.107526 0.352879 BFGS: 208 15:36:06 -1604.157213 0.353884 BFGS: 209 15:36:20 -1604.207069 0.354895 BFGS: 210 15:36:29 -1604.257096 0.355912 BFGS: 211 15:36:35 -1604.307295 0.356935 BFGS: 212 15:36:37 -1604.357667 0.357963 BFGS: 213 15:36:40 -1604.408212 0.358996 BFGS: 214 15:36:46 -1604.458932 0.360036 BFGS: 215 15:36:54 -1604.509828 0.361081 BFGS: 216 15:37:02 -1604.560900 0.362132 BFGS: 217 15:37:11 -1604.612149 0.363189 BFGS: 218 15:37:22 -1604.663576 0.364252 BFGS: 219 15:37:31 -1604.715183 0.365321 BFGS: 220 15:37:38 -1604.766970 0.366396 BFGS: 221 15:37:42 -1604.818939 0.367477 BFGS: 222 15:37:55 -1604.871090 0.368565 BFGS: 223 15:38:03 -1604.923424 0.369658 BFGS: 224 15:38:05 -1604.975942 0.370758 BFGS: 225 15:38:10 -1605.028645 0.371864 BFGS: 226 15:38:16 -1605.081535 0.372976 BFGS: 227 15:38:20 -1605.134613 0.374095 BFGS: 228 15:38:23 -1605.187878 0.375220 BFGS: 229 15:38:28 -1605.241334 0.376352 BFGS: 230 15:38:36 -1605.294979 0.377490 BFGS: 231 15:38:44 -1605.348817 0.378635 BFGS: 232 15:38:51 -1605.402847 0.379786 BFGS: 233 15:38:55 -1605.457071 0.380945 BFGS: 234 15:38:57 -1605.511490 0.382110 BFGS: 235 15:38:59 -1605.566105 0.383282 BFGS: 236 15:39:02 -1605.620917 0.384460 BFGS: 237 15:39:04 -1605.675928 0.385646 BFGS: 238 15:39:10 -1605.731138 0.386839 BFGS: 239 15:39:14 -1605.786548 0.388039 BFGS: 240 15:39:21 -1605.842161 0.389246 BFGS: 241 15:39:28 -1605.897976 0.390460 BFGS: 242 15:39:36 -1605.953996 0.391682 BFGS: 243 15:39:42 -1606.010221 0.392911 BFGS: 244 15:39:43 -1606.066653 0.394147 BFGS: 245 15:39:48 -1606.123293 0.395391 BFGS: 246 15:39:50 -1606.180142 0.396643 BFGS: 247 15:39:54 -1606.237201 0.397902 BFGS: 248 15:39:57 -1606.294472 0.399168 BFGS: 249 15:40:10 -1606.351956 0.400443 BFGS: 250 15:40:16 -1606.409655 0.401725 BFGS: 251 15:40:20 -1606.467569 0.403015 BFGS: 252 15:40:26 -1606.525699 0.404314 BFGS: 253 15:40:30 -1606.584048 0.405620 BFGS: 254 15:40:32 -1606.642617 0.406935 BFGS: 255 15:40:41 -1606.701407 0.408257 BFGS: 256 15:40:48 -1606.760419 0.409588 BFGS: 257 15:40:56 -1606.819655 0.410928 BFGS: 258 15:41:02 -1606.879116 0.412275 BFGS: 259 15:41:08 -1606.938804 0.413632 BFGS: 260 15:41:11 -1606.998719 0.414997 BFGS: 261 15:41:14 -1607.058865 0.416371 BFGS: 262 15:41:24 -1607.119241 0.417753 BFGS: 263 15:41:31 -1607.179850 0.419145 BFGS: 264 15:41:34 -1607.240693 0.420545 BFGS: 265 15:41:37 -1607.301771 0.421955 BFGS: 266 15:41:40 -1607.363086 0.423373 BFGS: 267 15:41:49 -1607.424641 0.424801 BFGS: 268 15:41:53 -1607.486435 0.426239 BFGS: 269 15:41:59 -1607.548471 0.427685 BFGS: 270 15:42:09 -1607.610751 0.429142 BFGS: 271 15:42:19 -1607.673276 0.430608 BFGS: 272 15:42:25 -1607.736048 0.432083 BFGS: 273 15:42:33 -1607.799068 0.433569 BFGS: 274 15:42:35 -1607.862338 0.435064 BFGS: 275 15:42:39 -1607.925860 0.436570 BFGS: 276 15:42:41 -1607.989636 0.438086 BFGS: 277 15:42:47 -1608.053667 0.439612 BFGS: 278 15:42:55 -1608.117955 0.441148 BFGS: 279 15:42:58 -1608.182502 0.442695 BFGS: 280 15:42:59 -1608.247310 0.444253 BFGS: 281 15:43:03 -1608.312381 0.445821 BFGS: 282 15:43:10 -1608.377716 0.447400 BFGS: 283 15:43:11 -1608.443317 0.448990 BFGS: 284 15:43:14 -1608.509187 0.450592 BFGS: 285 15:43:22 -1608.575327 0.452204 BFGS: 286 15:43:25 -1608.641739 0.453828 BFGS: 287 15:43:29 -1608.708426 0.455463 BFGS: 288 15:43:33 -1608.775389 0.457110 BFGS: 289 15:43:45 -1608.842630 0.458769 BFGS: 290 15:43:46 -1608.910151 0.460440 BFGS: 291 15:43:49 -1608.977955 0.462123 BFGS: 292 15:43:52 -1609.046044 0.463817 BFGS: 293 15:43:56 -1609.114419 0.465525 BFGS: 294 15:44:01 -1609.183083 0.467244 BFGS: 295 15:44:05 -1609.252039 0.468977 BFGS: 296 15:44:14 -1609.321287 0.470722 BFGS: 297 15:44:18 -1609.390832 0.472480 BFGS: 298 15:44:28 -1609.460675 0.474251 BFGS: 299 15:44:38 -1609.530818 0.476035 BFGS: 300 15:44:42 -1609.601264 0.477833 BFGS: 301 15:44:44 -1609.672015 0.479644 BFGS: 302 15:44:47 -1609.743073 0.481470 BFGS: 303 15:44:49 -1609.814442 0.483309 BFGS: 304 15:44:51 -1609.886123 0.485162 BFGS: 305 15:44:53 -1609.958120 0.487029 BFGS: 306 15:44:55 -1610.030434 0.488911 BFGS: 307 15:45:01 -1610.103069 0.490808 BFGS: 308 15:45:07 -1610.176027 0.492719 BFGS: 309 15:45:12 -1610.249311 0.494646 BFGS: 310 15:45:14 -1610.322924 0.496588 BFGS: 311 15:45:20 -1610.396868 0.498545 BFGS: 312 15:45:27 -1610.471146 0.500518 BFGS: 313 15:45:31 -1610.545762 0.502507 BFGS: 314 15:45:37 -1610.620718 0.504511 BFGS: 315 15:45:42 -1610.696016 0.506533 BFGS: 316 15:45:57 -1610.771661 0.508570 BFGS: 317 15:46:01 -1610.847656 0.510625 BFGS: 318 15:46:05 -1610.924002 0.512696 BFGS: 319 15:46:08 -1611.000705 0.514785 BFGS: 320 15:46:09 -1611.077766 0.516891 BFGS: 321 15:46:11 -1611.155189 0.519015 BFGS: 322 15:46:13 -1611.232978 0.521157 BFGS: 323 15:46:17 -1611.311136 0.523318 BFGS: 324 15:46:23 -1611.389666 0.525496 BFGS: 325 15:46:29 -1611.468572 0.527694 BFGS: 326 15:46:31 -1611.547858 0.529911 BFGS: 327 15:46:33 -1611.627528 0.532147 BFGS: 328 15:46:35 -1611.707584 0.534403 BFGS: 329 15:46:37 -1611.788031 0.536678 BFGS: 330 15:46:39 -1611.868873 0.538974 BFGS: 331 15:46:42 -1611.950113 0.541291 BFGS: 332 15:46:47 -1612.031757 0.543629 BFGS: 333 15:46:57 -1612.113807 0.545987 BFGS: 334 15:47:04 -1612.196268 0.548368 BFGS: 335 15:47:07 -1612.279144 0.550770 BFGS: 336 15:47:08 -1612.362440 0.553194 BFGS: 337 15:47:08 -1612.446161 0.555642 BFGS: 338 15:47:09 -1612.530310 0.558112 BFGS: 339 15:47:14 -1612.614892 0.560606 BFGS: 340 15:47:23 -1612.699912 0.563123 BFGS: 341 15:47:29 -1612.785375 0.565665 BFGS: 342 15:47:41 -1612.871286 0.568231 BFGS: 343 15:47:42 -1612.957650 0.570822 BFGS: 344 15:47:44 -1613.044472 0.573439 BFGS: 345 15:47:46 -1613.131757 0.576081 BFGS: 346 15:47:51 -1613.219511 0.578750 BFGS: 347 15:48:03 -1613.307739 0.581446 BFGS: 348 15:48:11 -1613.396446 0.584169 BFGS: 349 15:48:15 -1613.485640 0.586920 BFGS: 350 15:48:19 -1613.575324 0.589699 BFGS: 351 15:48:22 -1613.665507 0.592507 BFGS: 352 15:48:26 -1613.756193 0.595344 BFGS: 353 15:48:29 -1613.847388 0.598212 BFGS: 354 15:48:30 -1613.939101 0.601109 BFGS: 355 15:48:33 -1614.031337 0.604038 BFGS: 356 15:48:34 -1614.124102 0.606999 BFGS: 357 15:48:36 -1614.217405 0.609991 BFGS: 358 15:48:41 -1614.311252 0.613017 BFGS: 359 15:48:46 -1614.405650 0.616076 BFGS: 360 15:48:48 -1614.500608 0.619170 BFGS: 361 15:48:53 -1614.596132 0.622298 BFGS: 362 15:48:59 -1614.692232 0.625463 BFGS: 363 15:49:04 -1614.788915 0.628663 BFGS: 364 15:49:06 -1614.886189 0.631901 BFGS: 365 15:49:12 -1614.984064 0.635176 BFGS: 366 15:49:16 -1615.082548 0.638491 BFGS: 367 15:49:21 -1615.181650 0.641845 BFGS: 368 15:49:25 -1615.281381 0.645239 BFGS: 369 15:49:30 -1615.381749 0.648675 BFGS: 370 15:49:37 -1615.482766 0.652153 BFGS: 371 15:49:43 -1615.584440 0.655674 BFGS: 372 15:49:45 -1615.686784 0.659239 BFGS: 373 15:49:49 -1615.789809 0.662850 BFGS: 374 15:49:52 -1615.893525 0.666507 BFGS: 375 15:49:57 -1615.997944 0.670211 BFGS: 376 15:49:59 -1616.103080 0.673964 BFGS: 377 15:50:02 -1616.208944 0.677766 BFGS: 378 15:50:07 -1616.315550 0.681620 BFGS: 379 15:50:12 -1616.422911 0.685525 BFGS: 380 15:50:15 -1616.531042 0.689484 BFGS: 381 15:50:16 -1616.639958 0.693497 BFGS: 382 15:50:17 -1616.749673 0.697567 BFGS: 383 15:50:19 -1616.860203 0.701695 BFGS: 384 15:50:22 -1616.971565 0.705881 BFGS: 385 15:50:23 -1617.083777 0.710128 BFGS: 386 15:50:28 -1617.196855 0.714437 BFGS: 387 15:50:32 -1617.310819 0.718811 BFGS: 388 15:50:35 -1617.425687 0.723250 BFGS: 389 15:50:37 -1617.541481 0.727756 BFGS: 390 15:50:38 -1617.658221 0.732332 BFGS: 391 15:50:42 -1617.775929 0.736980 BFGS: 392 15:50:49 -1617.894629 0.741701 BFGS: 393 15:50:50 -1618.014344 0.746497 BFGS: 394 15:50:55 -1618.135101 0.751371 BFGS: 395 15:51:00 -1618.256925 0.756326 BFGS: 396 15:51:04 -1618.379845 0.761362 BFGS: 397 15:51:09 -1618.503890 0.766484 BFGS: 398 15:51:13 -1618.629091 0.771693 BFGS: 399 15:51:16 -1618.755480 0.776993 BFGS: 400 15:51:18 -1618.883092 0.782386 BFGS: 401 15:51:21 -1619.011963 0.787875 BFGS: 402 15:51:23 -1619.142132 0.793463 BFGS: 403 15:51:24 -1619.273638 0.799153 BFGS: 404 15:51:25 -1619.406525 0.804950 BFGS: 405 15:51:26 -1619.540839 0.810855 BFGS: 406 15:51:27 -1619.676627 0.816873 BFGS: 407 15:51:29 -1619.813941 0.823008 BFGS: 408 15:51:29 -1619.952835 0.829263 BFGS: 409 15:51:31 -1620.093368 0.835644 BFGS: 410 15:51:33 -1620.235603 0.842152 BFGS: 411 15:51:35 -1620.379604 0.848795 BFGS: 412 15:51:37 -1620.525444 0.855575 BFGS: 413 15:51:39 -1620.673197 0.862497 BFGS: 414 15:51:42 -1620.822947 0.869568 BFGS: 415 15:51:46 -1620.974780 0.876791 BFGS: 416 15:51:50 -1621.128790 0.884171 BFGS: 417 15:51:52 -1621.285079 0.891715 BFGS: 418 15:51:53 -1621.443756 0.899427 BFGS: 419 15:51:54 -1621.604938 0.907313 BFGS: 420 15:51:56 -1621.768753 0.915379 BFGS: 421 15:51:56 -1621.935338 0.923630 BFGS: 422 15:51:58 -1622.104843 0.932072 BFGS: 423 15:51:59 -1622.277427 0.940709 BFGS: 424 15:52:00 -1622.453267 0.949549 BFGS: 425 15:52:01 -1622.632550 0.958594 BFGS: 426 15:52:02 -1622.815481 0.967850 BFGS: 427 15:52:03 -1623.002283 0.977320 BFGS: 428 15:52:04 -1623.193195 0.987008 BFGS: 429 15:52:05 -1623.388479 0.996916 BFGS: 430 15:52:08 -1623.588413 1.007043 BFGS: 431 15:52:13 -1623.793301 1.017389 BFGS: 432 15:52:14 -1624.003466 1.027951 BFGS: 433 15:52:16 -1624.219255 1.038723 BFGS: 434 15:52:21 -1624.441038 1.049695 BFGS: 435 15:52:25 -1624.669202 1.060856 BFGS: 436 15:52:29 -1624.904156 1.072187 BFGS: 437 15:52:31 -1625.146319 1.083666 BFGS: 438 15:52:33 -1625.396119 1.095265 BFGS: 439 15:52:36 -1625.653980 1.106947 BFGS: 440 15:52:37 -1625.920313 1.118667 BFGS: 441 15:52:40 -1626.195496 1.130372 BFGS: 442 15:52:45 -1626.479856 1.141999 BFGS: 443 15:52:48 -1626.773636 1.153472 BFGS: 444 15:52:50 -1627.076970 1.164704 BFGS: 445 15:52:51 -1627.389836 1.175598 BFGS: 446 15:52:53 -1627.712014 1.186043 BFGS: 447 15:52:55 -1628.043039 1.195918 BFGS: 448 15:52:56 -1628.382146 1.205093 BFGS: 449 15:52:57 -1628.728229 1.213436 BFGS: 450 15:53:00 -1629.079801 1.220810 BFGS: 451 15:53:04 -1629.434988 1.227089 BFGS: 452 15:53:07 -1629.791543 1.232156 BFGS: 453 15:53:10 -1630.146868 1.235914 BFGS: 454 15:53:13 -1630.496788 1.238100 BFGS: 455 15:53:14 -1630.840518 1.238994 BFGS: 456 15:53:15 -1631.176121 1.238661 BFGS: 457 15:53:16 -1631.502260 1.237212 BFGS: 458 15:53:19 -1631.818076 1.234778 BFGS: 459 15:53:22 -1632.123106 1.231492 BFGS: 460 15:53:24 -1632.417207 1.227479 BFGS: 461 15:53:28 -1632.700487 1.222858 BFGS: 462 15:53:31 -1632.973244 1.217731 BFGS: 463 15:53:32 -1633.235910 1.212190 BFGS: 464 15:53:33 -1633.489009 1.206314 BFGS: 465 15:53:34 -1633.733120 1.200167 BFGS: 466 15:53:35 -1633.968848 1.193806 BFGS: 467 15:53:36 -1634.196802 1.187278 BFGS: 468 15:53:38 -1634.417582 1.180620 BFGS: 469 15:53:40 -1634.631761 1.173865 BFGS: 470 15:53:41 -1634.839884 1.167039 BFGS: 471 15:53:42 -1635.042461 1.160162 BFGS: 472 15:53:44 -1635.239964 1.153252 BFGS: 473 15:53:46 -1635.432827 1.146323 BFGS: 474 15:53:48 -1635.621447 1.139385 BFGS: 475 15:53:50 -1635.806185 1.132449 BFGS: 476 15:53:51 -1635.987368 1.125520 BFGS: 477 15:53:53 -1636.165292 1.118605 BFGS: 478 15:53:55 -1636.340224 1.111707 BFGS: 479 15:53:58 -1636.512403 1.104830 BFGS: 480 15:54:02 -1636.682045 1.097976 BFGS: 481 15:54:05 -1636.849344 1.091147 BFGS: 482 15:54:09 -1637.014473 1.084345 BFGS: 483 15:54:11 -1637.177587 1.077569 BFGS: 484 15:54:13 -1637.338827 1.070821 BFGS: 485 15:54:16 -1637.498316 1.064099 BFGS: 486 15:54:20 -1637.656168 1.057406 BFGS: 487 15:54:22 -1637.812483 1.050739 BFGS: 488 15:54:24 -1637.967349 1.044098 BFGS: 489 15:54:26 -1638.120848 1.037483 BFGS: 490 15:54:30 -1638.273051 1.030894 BFGS: 491 15:54:33 -1638.424022 1.024328 BFGS: 492 15:54:38 -1638.573820 1.017787 BFGS: 493 15:54:45 -1638.722496 1.011268 BFGS: 494 15:54:49 -1638.870095 1.004771 BFGS: 495 15:54:52 -1639.016658 0.998295 BFGS: 496 15:54:54 -1639.162221 0.991839 BFGS: 497 15:54:56 -1639.306818 0.985403 BFGS: 498 15:54:57 -1639.450476 0.978985 BFGS: 499 15:55:00 -1639.593222 0.972584 BFGS: 500 15:55:05 -1639.735077 0.966200 BFGS: 501 15:55:07 -1639.876061 0.959831 BFGS: 502 15:55:09 -1640.016192 0.953477 BFGS: 503 15:55:13 -1640.155484 0.947138 BFGS: 504 15:55:16 -1640.293950 0.940811 BFGS: 505 15:55:18 -1640.431602 0.934497 BFGS: 506 15:55:20 -1640.568449 0.928194 BFGS: 507 15:55:22 -1640.704499 0.921902 BFGS: 508 15:55:24 -1640.839758 0.915620 BFGS: 509 15:55:28 -1640.974232 0.909348 BFGS: 510 15:55:29 -1641.107926 0.903083 BFGS: 511 15:55:31 -1641.240841 0.896827 BFGS: 512 15:55:32 -1641.372981 0.890578 BFGS: 513 15:55:33 -1641.504347 0.884335 BFGS: 514 15:55:35 -1641.634939 0.878098 BFGS: 515 15:55:35 -1641.764758 0.871867 BFGS: 516 15:55:36 -1641.893802 0.865639 BFGS: 517 15:55:37 -1642.022071 0.859416 BFGS: 518 15:55:39 -1642.149563 0.853196 BFGS: 519 15:55:40 -1642.276275 0.846979 BFGS: 520 15:55:42 -1642.402204 0.840765 BFGS: 521 15:55:43 -1642.527349 0.834551 BFGS: 522 15:55:45 -1642.651705 0.828340 BFGS: 523 15:55:46 -1642.775269 0.822128 BFGS: 524 15:55:46 -1642.898037 0.815918 BFGS: 525 15:55:48 -1643.020005 0.809706 BFGS: 526 15:55:49 -1643.141169 0.803494 BFGS: 527 15:55:50 -1643.261524 0.797281 BFGS: 528 15:55:51 -1643.381065 0.791067 BFGS: 529 15:55:52 -1643.499789 0.784850 BFGS: 530 15:55:53 -1643.617690 0.778631 BFGS: 531 15:55:54 -1643.734763 0.772409 BFGS: 532 15:55:55 -1643.851003 0.766184 BFGS: 533 15:55:57 -1643.966406 0.759956 BFGS: 534 15:55:58 -1644.080967 0.753723 BFGS: 535 15:55:59 -1644.194679 0.747486 BFGS: 536 15:56:00 -1644.307539 0.741245 BFGS: 537 15:56:01 -1644.419542 0.734999 BFGS: 538 15:56:01 -1644.530682 0.728748 BFGS: 539 15:56:02 -1644.640954 0.722491 BFGS: 540 15:56:03 -1644.750353 0.716229 BFGS: 541 15:56:04 -1644.858875 0.709960 BFGS: 542 15:56:05 -1644.966514 0.703686 BFGS: 543 15:56:06 -1645.073266 0.697404 BFGS: 544 15:56:06 -1645.179126 0.691116 BFGS: 545 15:56:07 -1645.284089 0.684821 BFGS: 546 15:56:08 -1645.388150 0.678519 BFGS: 547 15:56:09 -1645.491305 0.672209 BFGS: 548 15:56:10 -1645.593550 0.665892 BFGS: 549 15:56:12 -1645.694879 0.659567 BFGS: 550 15:56:13 -1645.795289 0.653234 BFGS: 551 15:56:14 -1645.894775 0.646892 BFGS: 552 15:56:16 -1645.993333 0.640542 BFGS: 553 15:56:17 -1646.090958 0.634184 BFGS: 554 15:56:18 -1646.187647 0.627817 BFGS: 555 15:56:20 -1646.283395 0.621440 BFGS: 556 15:56:21 -1646.378198 0.615055 BFGS: 557 15:56:22 -1646.472053 0.608661 BFGS: 558 15:56:23 -1646.564956 0.602257 BFGS: 559 15:56:24 -1646.656903 0.595844 BFGS: 560 15:56:26 -1646.747890 0.589421 BFGS: 561 15:56:29 -1646.837914 0.582989 BFGS: 562 15:56:30 -1646.926970 0.576547 BFGS: 563 15:56:31 -1647.015057 0.570095 BFGS: 564 15:56:32 -1647.102169 0.563632 BFGS: 565 15:56:34 -1647.188305 0.557160 BFGS: 566 15:56:35 -1647.273460 0.550678 BFGS: 567 15:56:36 -1647.357631 0.544185 BFGS: 568 15:56:37 -1647.440816 0.537681 BFGS: 569 15:56:39 -1647.523011 0.531168 BFGS: 570 15:56:43 -1647.604212 0.524643 BFGS: 571 15:56:46 -1647.684418 0.518108 BFGS: 572 15:56:47 -1647.763626 0.511563 BFGS: 573 15:56:52 -1647.841832 0.505006 BFGS: 574 15:56:55 -1647.919033 0.498439 BFGS: 575 15:56:56 -1647.995227 0.491861 BFGS: 576 15:56:57 -1648.070411 0.485272 BFGS: 577 15:56:59 -1648.144583 0.478672 BFGS: 578 15:57:01 -1648.217740 0.472061 BFGS: 579 15:57:04 -1648.289880 0.465438 BFGS: 580 15:57:06 -1648.360999 0.458805 BFGS: 581 15:57:07 -1648.431096 0.452160 BFGS: 582 15:57:10 -1648.500167 0.445505 BFGS: 583 15:57:12 -1648.568212 0.438838 BFGS: 584 15:57:15 -1648.635227 0.432159 BFGS: 585 15:57:18 -1648.701210 0.425469 BFGS: 586 15:57:20 -1648.766159 0.418768 BFGS: 587 15:57:24 -1648.830072 0.412056 BFGS: 588 15:57:28 -1648.892946 0.405332 BFGS: 589 15:57:30 -1648.954780 0.398597 BFGS: 590 15:57:31 -1649.015571 0.391850 BFGS: 591 15:57:33 -1649.075317 0.385092 BFGS: 592 15:57:34 -1649.134017 0.378322 BFGS: 593 15:57:36 -1649.191667 0.371541 BFGS: 594 15:57:39 -1649.248268 0.364748 BFGS: 595 15:57:41 -1649.303815 0.357944 BFGS: 596 15:57:43 -1649.358308 0.351128 BFGS: 597 15:57:45 -1649.411745 0.344301 BFGS: 598 15:57:46 -1649.464124 0.337462 BFGS: 599 15:57:47 -1649.515442 0.330611 BFGS: 600 15:57:47 -1649.565699 0.323749 BFGS: 601 15:57:49 -1649.614892 0.316876 BFGS: 602 15:57:53 -1649.663020 0.309991 BFGS: 603 15:57:55 -1649.710081 0.303094 BFGS: 604 15:58:01 -1649.756073 0.296185 BFGS: 605 15:58:05 -1649.800995 0.289265 BFGS: 606 15:58:07 -1649.844844 0.282334 BFGS: 607 15:58:10 -1649.887620 0.275391 BFGS: 608 15:58:15 -1649.929321 0.268436 BFGS: 609 15:58:18 -1649.969945 0.261470 BFGS: 610 15:58:21 -1650.009491 0.254492 BFGS: 611 15:58:22 -1650.047957 0.247503 BFGS: 612 15:58:24 -1650.085341 0.240502 BFGS: 613 15:58:26 -1650.121642 0.233489 BFGS: 614 15:58:30 -1650.156859 0.226465 BFGS: 615 15:58:33 -1650.190990 0.219430 BFGS: 616 15:58:36 -1650.224033 0.212383 BFGS: 617 15:58:42 -1650.255988 0.205324 BFGS: 618 15:58:45 -1650.286852 0.198254 BFGS: 619 15:58:48 -1650.316625 0.191173 BFGS: 620 15:58:51 -1650.345305 0.184080 BFGS: 621 15:58:57 -1650.372890 0.176976 BFGS: 622 15:59:01 -1650.399380 0.169860 BFGS: 623 15:59:04 -1650.424773 0.162733 BFGS: 624 15:59:07 -1650.449067 0.155594 BFGS: 625 15:59:10 -1650.472262 0.148444 BFGS: 626 15:59:13 -1650.494355 0.141283 BFGS: 627 15:59:16 -1650.515347 0.134110 BFGS: 628 15:59:19 -1650.535235 0.126926 BFGS: 629 15:59:21 -1650.554019 0.119731 BFGS: 630 15:59:26 -1650.571697 0.112525 BFGS: 631 15:59:30 -1650.588268 0.105307 BFGS: 632 15:59:35 -1650.603731 0.098078 BFGS: 633 15:59:37 -1650.618084 0.090838 BFGS: 634 15:59:38 -1650.631328 0.083587 BFGS: 635 15:59:41 -1650.643460 0.076324 BFGS: 636 15:59:44 -1650.654480 0.069051 BFGS: 637 15:59:46 -1650.664387 0.061766 BFGS: 638 15:59:49 -1650.673179 0.054471 BFGS: 639 15:59:52 -1650.680857 0.047164 BFGS: 640 15:59:55 -1650.687419 0.039846 BFGS: 641 15:59:57 -1650.692865 0.032518 BFGS: 642 16:00:01 -1650.697195 0.025179 BFGS: 643 16:00:04 -1650.700408 0.017829 BFGS: 644 16:00:05 -1650.702505 0.010468 BFGS: 645 16:00:06 -1650.703488 0.003097 BFGS: 646 16:00:09 -1650.703572 0.002109 BFGS: 647 16:00:10 -1650.703576 0.002002 BFGS: 648 16:00:12 -1650.703601 0.000449 BFGS: 649 16:00:14 -1650.703602 0.000330 BFGS: 650 16:00:15 -1650.703602 0.000217 BFGS: 651 16:00:16 -1650.703602 0.000101 BFGS: 652 16:00:17 -1650.703602 0.000073 BFGS: 653 16:00:19 -1650.703602 0.000053 BFGS: 654 16:00:20 -1650.703602 0.000033 BFGS: 655 16:00:21 -1650.703602 0.000021 BFGS: 656 16:00:22 -1650.703602 0.000007 BFGS: 657 16:00:24 -1650.703602 0.000006 BFGS: 658 16:00:24 -1650.703602 0.000003 BFGS: 659 16:00:25 -1650.703602 0.000002 BFGS: 660 16:00:27 -1650.703602 0.000000 BFGS: 661 16:00:30 -1650.703602 0.000000 BFGS: 662 16:00:31 -1650.703602 0.000000 BFGS: 663 16:00:34 -1650.703602 0.000000 Minimization converged after 663 steps. Maximum force component: 4.872910483975926e-09 eV/Angstrom Maximum stress component: 2.4486021277552804e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.02222336e-35 5.36530437e-02 7.39306471e-01] [0.00000000e+00 9.46346956e-01 7.39306471e-01] [1.37735410e-36 5.36530437e-02 2.60693529e-01] [0.00000000e+00 9.46346956e-01 2.60693529e-01] [7.39306471e-01 1.00000000e+00 5.36530437e-02] [7.39306471e-01 1.00000000e+00 9.46346956e-01] [2.60693529e-01 1.00000000e+00 5.36530437e-02] [2.60693529e-01 1.00000000e+00 9.46346956e-01] [5.36530437e-02 7.39306471e-01 9.49336814e-36] [9.46346956e-01 7.39306471e-01 0.00000000e+00] [5.36530437e-02 2.60693529e-01 2.05390948e-36] [9.46346956e-01 2.60693529e-01 0.00000000e+00] [0.00000000e+00 5.53653044e-01 2.39306471e-01] 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[9.77884076e-02 6.09188427e-01 2.62380692e-01] [9.77884076e-02 3.90811573e-01 7.37619308e-01] [9.02211592e-01 3.90811573e-01 2.62380692e-01] [9.02211592e-01 6.09188427e-01 7.37619308e-01] [2.62380692e-01 5.97788408e-01 1.09188427e-01] [7.37619308e-01 5.97788408e-01 8.90811573e-01] [2.62380692e-01 4.02211592e-01 8.90811573e-01] [7.37619308e-01 4.02211592e-01 1.09188427e-01] [1.09188427e-01 2.62380692e-01 5.97788408e-01] [8.90811573e-01 7.37619308e-01 5.97788408e-01] [8.90811573e-01 2.62380692e-01 4.02211592e-01] [1.09188427e-01 7.37619308e-01 4.02211592e-01] [9.77884076e-02 1.09188427e-01 7.62380692e-01] [9.77884076e-02 8.90811573e-01 2.37619308e-01] [9.02211592e-01 8.90811573e-01 7.62380692e-01] [9.02211592e-01 1.09188427e-01 2.37619308e-01] [2.62380692e-01 9.77884076e-02 6.09188427e-01] [7.37619308e-01 9.77884076e-02 3.90811573e-01] [2.62380692e-01 9.02211592e-01 3.90811573e-01] [7.37619308e-01 9.02211592e-01 6.09188427e-01] [3.90811573e-01 2.37619308e-01 4.02211592e-01] 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[5.67994136e-01 2.86335996e-01 7.99508782e-01] [2.00491218e-01 9.32005864e-01 7.86335996e-01] [7.99508782e-01 9.32005864e-01 2.13664004e-01] [2.00491218e-01 6.79941361e-02 2.13664004e-01] [7.99508782e-01 6.79941361e-02 7.86335996e-01] [7.86335996e-01 2.00491218e-01 9.32005864e-01] [2.13664004e-01 7.99508782e-01 9.32005864e-01] [2.13664004e-01 2.00491218e-01 6.79941361e-02] [7.86335996e-01 7.99508782e-01 6.79941361e-02] [4.32005864e-01 7.86335996e-01 7.00491218e-01] [4.32005864e-01 2.13664004e-01 2.99508782e-01] [5.67994136e-01 2.13664004e-01 7.00491218e-01] [5.67994136e-01 7.86335996e-01 2.99508782e-01] [2.00491218e-01 4.32005864e-01 2.86335996e-01] [7.99508782e-01 4.32005864e-01 7.13664004e-01] [2.00491218e-01 5.67994136e-01 7.13664004e-01] [7.99508782e-01 5.67994136e-01 2.86335996e-01]] cellpar = Cell([[12.938943031362257, 2.425583399649008e-37, 0.0], [-4.73657781551203e-38, 12.938943031362257, 0.0], [0.0, 0.0, 12.938943031362257]]) forces = [[ 6.50782404e-48 -1.77774688e-09 3.04891845e-09] [-6.50782404e-48 1.77774688e-09 3.04891845e-09] [ 6.50782404e-48 -1.77774688e-09 -3.04891845e-09] [-6.50782404e-48 1.77774688e-09 -3.04891845e-09] [ 3.04891845e-09 5.71561831e-47 -1.77774688e-09] [ 3.04891845e-09 5.71561831e-47 1.77774688e-09] [-3.04891845e-09 -5.71561831e-47 -1.77774688e-09] [-3.04891845e-09 -5.71561831e-47 1.77774688e-09] [-1.77774688e-09 3.04891845e-09 0.00000000e+00] [ 1.77774688e-09 3.04891845e-09 0.00000000e+00] [-1.77774688e-09 -3.04891845e-09 0.00000000e+00] [ 1.77774688e-09 -3.04891845e-09 0.00000000e+00] [ 6.50782404e-48 -1.77774688e-09 3.04891845e-09] [-6.50782404e-48 1.77774688e-09 3.04891845e-09] [ 6.50782404e-48 -1.77774688e-09 -3.04891845e-09] [-6.50782404e-48 1.77774688e-09 -3.04891845e-09] [ 3.04891845e-09 5.71561831e-47 -1.77774688e-09] [ 3.04891845e-09 5.71561831e-47 1.77774688e-09] [-3.04891845e-09 -5.71561831e-47 -1.77774688e-09] [-3.04891845e-09 -5.71561831e-47 1.77774688e-09] [-1.77774688e-09 3.04891845e-09 0.00000000e+00] [ 1.77774688e-09 3.04891845e-09 0.00000000e+00] [-1.77774688e-09 -3.04891845e-09 0.00000000e+00] [ 1.77774688e-09 -3.04891845e-09 0.00000000e+00] [ 6.50782404e-48 -1.77774688e-09 3.04891845e-09] [-6.50782404e-48 1.77774688e-09 3.04891845e-09] [ 6.50782404e-48 -1.77774688e-09 -3.04891845e-09] [-6.50782404e-48 1.77774688e-09 -3.04891845e-09] [ 3.04891845e-09 5.71561831e-47 -1.77774688e-09] [ 3.04891845e-09 5.71561831e-47 1.77774688e-09] [-3.04891845e-09 -5.71561831e-47 -1.77774688e-09] [-3.04891845e-09 -5.71561831e-47 1.77774688e-09] [-1.77774688e-09 3.04891845e-09 0.00000000e+00] [ 1.77774688e-09 3.04891845e-09 0.00000000e+00] [-1.77774688e-09 -3.04891845e-09 0.00000000e+00] [ 1.77774688e-09 -3.04891845e-09 0.00000000e+00] [ 6.50782404e-48 -1.77774688e-09 3.04891845e-09] [-6.50782404e-48 1.77774688e-09 3.04891845e-09] [ 6.50782404e-48 -1.77774688e-09 -3.04891845e-09] [-6.50782404e-48 1.77774688e-09 -3.04891845e-09] [ 3.04891845e-09 5.71561831e-47 -1.77774688e-09] [ 3.04891845e-09 5.71561831e-47 1.77774688e-09] [-3.04891845e-09 -5.71561831e-47 -1.77774688e-09] [-3.04891845e-09 -5.71561831e-47 1.77774688e-09] [-1.77774688e-09 3.04891845e-09 0.00000000e+00] [ 1.77774688e-09 3.04891845e-09 0.00000000e+00] [-1.77774688e-09 -3.04891845e-09 0.00000000e+00] [ 1.77774688e-09 -3.04891845e-09 0.00000000e+00] [-4.10858507e-09 -4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 -4.87291048e-09 2.86869316e-09] [-4.10858507e-09 4.87291048e-09 2.86869316e-09] [-2.86869316e-09 -4.10858507e-09 -4.87291048e-09] [-2.86869316e-09 4.10858507e-09 4.87291048e-09] [ 2.86869316e-09 4.10858507e-09 -4.87291048e-09] [ 2.86869316e-09 -4.10858507e-09 4.87291048e-09] [-4.87291048e-09 -2.86869316e-09 -4.10858507e-09] [ 4.87291048e-09 -2.86869316e-09 4.10858507e-09] [-4.87291048e-09 2.86869316e-09 4.10858507e-09] [ 4.87291048e-09 2.86869316e-09 -4.10858507e-09] [-4.10858507e-09 -4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 -4.87291048e-09 2.86869316e-09] [-4.10858507e-09 4.87291048e-09 2.86869316e-09] [-2.86869316e-09 -4.10858507e-09 -4.87291048e-09] [-2.86869316e-09 4.10858507e-09 4.87291048e-09] [ 2.86869316e-09 4.10858507e-09 -4.87291048e-09] [ 2.86869316e-09 -4.10858507e-09 4.87291048e-09] [-4.87291048e-09 -2.86869316e-09 -4.10858507e-09] [ 4.87291048e-09 -2.86869316e-09 4.10858507e-09] [-4.87291048e-09 2.86869316e-09 4.10858507e-09] [ 4.87291048e-09 2.86869316e-09 -4.10858507e-09] [-4.10858507e-09 -4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 -4.87291048e-09 2.86869316e-09] [-4.10858507e-09 4.87291048e-09 2.86869316e-09] [-2.86869316e-09 -4.10858507e-09 -4.87291048e-09] [-2.86869316e-09 4.10858507e-09 4.87291048e-09] [ 2.86869316e-09 4.10858507e-09 -4.87291048e-09] [ 2.86869316e-09 -4.10858507e-09 4.87291048e-09] [-4.87291048e-09 -2.86869316e-09 -4.10858507e-09] [ 4.87291048e-09 -2.86869316e-09 4.10858507e-09] [-4.87291048e-09 2.86869316e-09 4.10858507e-09] [ 4.87291048e-09 2.86869316e-09 -4.10858507e-09] [-4.10858507e-09 -4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 -4.87291048e-09 2.86869316e-09] [-4.10858507e-09 4.87291048e-09 2.86869316e-09] [-2.86869316e-09 -4.10858507e-09 -4.87291048e-09] [-2.86869316e-09 4.10858507e-09 4.87291048e-09] [ 2.86869316e-09 4.10858507e-09 -4.87291048e-09] [ 2.86869316e-09 -4.10858507e-09 4.87291048e-09] [-4.87291048e-09 -2.86869316e-09 -4.10858507e-09] [ 4.87291048e-09 -2.86869316e-09 4.10858507e-09] [-4.87291048e-09 2.86869316e-09 4.10858507e-09] [ 4.87291048e-09 2.86869316e-09 -4.10858507e-09] [ 4.10858507e-09 4.87291048e-09 2.86869316e-09] [-4.10858507e-09 -4.87291048e-09 2.86869316e-09] [-4.10858507e-09 4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 -4.87291048e-09 -2.86869316e-09] [ 2.86869316e-09 4.10858507e-09 4.87291048e-09] [ 2.86869316e-09 -4.10858507e-09 -4.87291048e-09] [-2.86869316e-09 -4.10858507e-09 4.87291048e-09] [-2.86869316e-09 4.10858507e-09 -4.87291048e-09] [ 4.87291048e-09 2.86869316e-09 4.10858507e-09] [-4.87291048e-09 2.86869316e-09 -4.10858507e-09] [ 4.87291048e-09 -2.86869316e-09 -4.10858507e-09] [-4.87291048e-09 -2.86869316e-09 4.10858507e-09] [ 4.10858507e-09 4.87291048e-09 2.86869316e-09] [-4.10858507e-09 -4.87291048e-09 2.86869316e-09] [-4.10858507e-09 4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 -4.87291048e-09 -2.86869316e-09] [ 2.86869316e-09 4.10858507e-09 4.87291048e-09] [ 2.86869316e-09 -4.10858507e-09 -4.87291048e-09] [-2.86869316e-09 -4.10858507e-09 4.87291048e-09] [-2.86869316e-09 4.10858507e-09 -4.87291048e-09] [ 4.87291048e-09 2.86869316e-09 4.10858507e-09] [-4.87291048e-09 2.86869316e-09 -4.10858507e-09] [ 4.87291048e-09 -2.86869316e-09 -4.10858507e-09] [-4.87291048e-09 -2.86869316e-09 4.10858507e-09] [ 4.10858507e-09 4.87291048e-09 2.86869316e-09] [-4.10858507e-09 -4.87291048e-09 2.86869316e-09] [-4.10858507e-09 4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 -4.87291048e-09 -2.86869316e-09] [ 2.86869316e-09 4.10858507e-09 4.87291048e-09] [ 2.86869316e-09 -4.10858507e-09 -4.87291048e-09] [-2.86869316e-09 -4.10858507e-09 4.87291048e-09] [-2.86869316e-09 4.10858507e-09 -4.87291048e-09] [ 4.87291048e-09 2.86869316e-09 4.10858507e-09] [-4.87291048e-09 2.86869316e-09 -4.10858507e-09] [ 4.87291048e-09 -2.86869316e-09 -4.10858507e-09] [-4.87291048e-09 -2.86869316e-09 4.10858507e-09] [ 4.10858507e-09 4.87291048e-09 2.86869316e-09] [-4.10858507e-09 -4.87291048e-09 2.86869316e-09] [-4.10858507e-09 4.87291048e-09 -2.86869316e-09] [ 4.10858507e-09 -4.87291048e-09 -2.86869316e-09] [ 2.86869316e-09 4.10858507e-09 4.87291048e-09] [ 2.86869316e-09 -4.10858507e-09 -4.87291048e-09] [-2.86869316e-09 -4.10858507e-09 4.87291048e-09] [-2.86869316e-09 4.10858507e-09 -4.87291048e-09] [ 4.87291048e-09 2.86869316e-09 4.10858507e-09] [-4.87291048e-09 2.86869316e-09 -4.10858507e-09] [ 4.87291048e-09 -2.86869316e-09 -4.10858507e-09] [-4.87291048e-09 -2.86869316e-09 4.10858507e-09] [-6.58367012e-10 2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 -2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 -2.69156551e-11 -2.37086463e-10] [ 2.37086463e-10 -6.58367012e-10 2.69156551e-11] [ 2.37086463e-10 6.58367012e-10 -2.69156551e-11] [-2.37086463e-10 6.58367012e-10 2.69156551e-11] [-2.37086463e-10 -6.58367012e-10 -2.69156551e-11] [ 2.69156551e-11 2.37086463e-10 -6.58367012e-10] [-2.69156551e-11 2.37086463e-10 6.58367012e-10] [ 2.69156551e-11 -2.37086463e-10 6.58367012e-10] [-2.69156551e-11 -2.37086463e-10 -6.58367012e-10] [-6.58367012e-10 2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 -2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 -2.69156551e-11 -2.37086463e-10] [ 2.37086463e-10 -6.58367012e-10 2.69156551e-11] [ 2.37086463e-10 6.58367012e-10 -2.69156551e-11] [-2.37086463e-10 6.58367012e-10 2.69156551e-11] [-2.37086463e-10 -6.58367012e-10 -2.69156551e-11] [ 2.69156551e-11 2.37086463e-10 -6.58367012e-10] [-2.69156551e-11 2.37086463e-10 6.58367012e-10] [ 2.69156551e-11 -2.37086463e-10 6.58367012e-10] [-2.69156551e-11 -2.37086463e-10 -6.58367012e-10] [-6.58367012e-10 2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 -2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 -2.69156551e-11 -2.37086463e-10] [ 2.37086463e-10 -6.58367012e-10 2.69156551e-11] [ 2.37086463e-10 6.58367012e-10 -2.69156551e-11] [-2.37086463e-10 6.58367012e-10 2.69156551e-11] [-2.37086463e-10 -6.58367012e-10 -2.69156551e-11] [ 2.69156551e-11 2.37086463e-10 -6.58367012e-10] [-2.69156551e-11 2.37086463e-10 6.58367012e-10] [ 2.69156551e-11 -2.37086463e-10 6.58367012e-10] [-2.69156551e-11 -2.37086463e-10 -6.58367012e-10] [-6.58367012e-10 2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 -2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 -2.69156551e-11 -2.37086463e-10] [ 2.37086463e-10 -6.58367012e-10 2.69156551e-11] [ 2.37086463e-10 6.58367012e-10 -2.69156551e-11] [-2.37086463e-10 6.58367012e-10 2.69156551e-11] [-2.37086463e-10 -6.58367012e-10 -2.69156551e-11] [ 2.69156551e-11 2.37086463e-10 -6.58367012e-10] [-2.69156551e-11 2.37086463e-10 6.58367012e-10] [ 2.69156551e-11 -2.37086463e-10 6.58367012e-10] [-2.69156551e-11 -2.37086463e-10 -6.58367012e-10] [ 6.58367012e-10 -2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 -2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 2.69156551e-11 2.37086463e-10] [-2.37086463e-10 6.58367012e-10 -2.69156551e-11] [-2.37086463e-10 -6.58367012e-10 2.69156551e-11] [ 2.37086463e-10 -6.58367012e-10 -2.69156551e-11] [ 2.37086463e-10 6.58367012e-10 2.69156551e-11] [-2.69156551e-11 -2.37086463e-10 6.58367012e-10] [ 2.69156551e-11 -2.37086463e-10 -6.58367012e-10] [-2.69156551e-11 2.37086463e-10 -6.58367012e-10] [ 2.69156551e-11 2.37086463e-10 6.58367012e-10] [ 6.58367012e-10 -2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 -2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 2.69156551e-11 2.37086463e-10] [-2.37086463e-10 6.58367012e-10 -2.69156551e-11] [-2.37086463e-10 -6.58367012e-10 2.69156551e-11] [ 2.37086463e-10 -6.58367012e-10 -2.69156551e-11] [ 2.37086463e-10 6.58367012e-10 2.69156551e-11] [-2.69156551e-11 -2.37086463e-10 6.58367012e-10] [ 2.69156551e-11 -2.37086463e-10 -6.58367012e-10] [-2.69156551e-11 2.37086463e-10 -6.58367012e-10] [ 2.69156551e-11 2.37086463e-10 6.58367012e-10] [ 6.58367012e-10 -2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 -2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 2.69156551e-11 2.37086463e-10] [-2.37086463e-10 6.58367012e-10 -2.69156551e-11] [-2.37086463e-10 -6.58367012e-10 2.69156551e-11] [ 2.37086463e-10 -6.58367012e-10 -2.69156551e-11] [ 2.37086463e-10 6.58367012e-10 2.69156551e-11] [-2.69156551e-11 -2.37086463e-10 6.58367012e-10] [ 2.69156551e-11 -2.37086463e-10 -6.58367012e-10] [-2.69156551e-11 2.37086463e-10 -6.58367012e-10] [ 2.69156551e-11 2.37086463e-10 6.58367012e-10] [ 6.58367012e-10 -2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 2.69156551e-11 -2.37086463e-10] [-6.58367012e-10 -2.69156551e-11 2.37086463e-10] [ 6.58367012e-10 2.69156551e-11 2.37086463e-10] [-2.37086463e-10 6.58367012e-10 -2.69156551e-11] [-2.37086463e-10 -6.58367012e-10 2.69156551e-11] [ 2.37086463e-10 -6.58367012e-10 -2.69156551e-11] [ 2.37086463e-10 6.58367012e-10 2.69156551e-11] [-2.69156551e-11 -2.37086463e-10 6.58367012e-10] [ 2.69156551e-11 -2.37086463e-10 -6.58367012e-10] [-2.69156551e-11 2.37086463e-10 -6.58367012e-10] [ 2.69156551e-11 2.37086463e-10 6.58367012e-10]] stress = [2.44860213e-11 2.44860213e-11 2.44860213e-11 0.00000000e+00 0.00000000e+00 1.27260882e-65] energy per atom = -6.877931676236626 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0