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_001 ==== 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 17:36:05 -1582.721241 1.176991 BFGS: 1 17:36:06 -1586.129999 1.000157 BFGS: 2 17:36:07 -1593.363863 0.570043 BFGS: 3 17:36:09 -1596.678981 0.209415 BFGS: 4 17:36:11 -1596.973053 0.161852 BFGS: 5 17:36:13 -1596.987549 0.177340 BFGS: 6 17:36:15 -1597.004064 0.186843 BFGS: 7 17:36:16 -1597.015423 0.184810 BFGS: 8 17:36:18 -1597.026977 0.177266 BFGS: 9 17:36:19 -1597.037452 0.169990 BFGS: 10 17:36:20 -1597.046102 0.167216 BFGS: 11 17:36:22 -1597.051943 0.169675 BFGS: 12 17:36:24 -1597.057748 0.174447 BFGS: 13 17:36:25 -1597.068471 0.181816 BFGS: 14 17:36:26 -1597.085426 0.189091 BFGS: 15 17:36:28 -1597.103659 0.193964 BFGS: 16 17:36:30 -1597.123190 0.197596 BFGS: 17 17:36:32 -1597.143717 0.200518 BFGS: 18 17:36:34 -1597.164994 0.202997 BFGS: 19 17:36:35 -1597.186850 0.205178 BFGS: 20 17:36:37 -1597.209162 0.207150 BFGS: 21 17:36:40 -1597.231841 0.208969 BFGS: 22 17:36:42 -1597.254819 0.210673 BFGS: 23 17:36:43 -1597.278045 0.212289 BFGS: 24 17:36:45 -1597.301477 0.213839 BFGS: 25 17:36:46 -1597.325080 0.215336 BFGS: 26 17:36:48 -1597.348824 0.216793 BFGS: 27 17:36:49 -1597.372681 0.218220 BFGS: 28 17:36:51 -1597.396626 0.219625 BFGS: 29 17:36:53 -1597.420631 0.221015 BFGS: 30 17:36:55 -1597.444662 0.222398 BFGS: 31 17:36:57 -1597.468789 0.223771 BFGS: 32 17:37:00 -1597.493075 0.225122 BFGS: 33 17:37:01 -1597.517574 0.226440 BFGS: 34 17:37:03 -1597.542330 0.227717 BFGS: 35 17:37:06 -1597.567376 0.228949 BFGS: 36 17:37:09 -1597.592736 0.230133 BFGS: 37 17:37:12 -1597.618427 0.231268 BFGS: 38 17:37:12 -1597.644457 0.232353 BFGS: 39 17:37:14 -1597.670826 0.233390 BFGS: 40 17:37:16 -1597.697531 0.234382 BFGS: 41 17:37:17 -1597.724564 0.235329 BFGS: 42 17:37:19 -1597.751915 0.236236 BFGS: 43 17:37:21 -1597.779572 0.237104 BFGS: 44 17:37:22 -1597.807520 0.237937 BFGS: 45 17:37:23 -1597.835748 0.238738 BFGS: 46 17:37:25 -1597.864240 0.239510 BFGS: 47 17:37:26 -1597.892983 0.240254 BFGS: 48 17:37:28 -1597.921964 0.240975 BFGS: 49 17:37:31 -1597.951171 0.241673 BFGS: 50 17:37:32 -1597.980592 0.242351 BFGS: 51 17:37:34 -1598.010216 0.243012 BFGS: 52 17:37:37 -1598.040034 0.243657 BFGS: 53 17:37:40 -1598.070035 0.244287 BFGS: 54 17:37:41 -1598.100213 0.244904 BFGS: 55 17:37:42 -1598.130558 0.245510 BFGS: 56 17:37:45 -1598.161064 0.246105 BFGS: 57 17:37:46 -1598.191724 0.246692 BFGS: 58 17:37:48 -1598.222532 0.247271 BFGS: 59 17:37:50 -1598.253484 0.247842 BFGS: 60 17:37:53 -1598.284574 0.248407 BFGS: 61 17:37:56 -1598.315798 0.248967 BFGS: 62 17:37:58 -1598.347153 0.249523 BFGS: 63 17:37:59 -1598.378634 0.250074 BFGS: 64 17:38:02 -1598.410238 0.250622 BFGS: 65 17:38:04 -1598.441963 0.251166 BFGS: 66 17:38:06 -1598.473806 0.251709 BFGS: 67 17:38:08 -1598.505766 0.252249 BFGS: 68 17:38:10 -1598.537838 0.252788 BFGS: 69 17:38:12 -1598.570023 0.253326 BFGS: 70 17:38:14 -1598.602319 0.253863 BFGS: 71 17:38:15 -1598.634723 0.254399 BFGS: 72 17:38:17 -1598.667235 0.254935 BFGS: 73 17:38:20 -1598.699853 0.255471 BFGS: 74 17:38:22 -1598.732578 0.256008 BFGS: 75 17:38:24 -1598.765407 0.256544 BFGS: 76 17:38:25 -1598.798340 0.257082 BFGS: 77 17:38:27 -1598.831377 0.257620 BFGS: 78 17:38:29 -1598.864517 0.258159 BFGS: 79 17:38:32 -1598.897759 0.258699 BFGS: 80 17:38:34 -1598.931103 0.259241 BFGS: 81 17:38:38 -1598.964549 0.259784 BFGS: 82 17:38:40 -1598.998097 0.260328 BFGS: 83 17:38:43 -1599.031747 0.260874 BFGS: 84 17:38:46 -1599.065497 0.261422 BFGS: 85 17:38:48 -1599.099349 0.261971 BFGS: 86 17:38:50 -1599.133303 0.262523 BFGS: 87 17:38:52 -1599.167357 0.263076 BFGS: 88 17:38:53 -1599.201513 0.263632 BFGS: 89 17:38:55 -1599.235770 0.264189 BFGS: 90 17:38:57 -1599.270129 0.264749 BFGS: 91 17:38:59 -1599.304590 0.265311 BFGS: 92 17:39:02 -1599.339152 0.265875 BFGS: 93 17:39:04 -1599.373817 0.266441 BFGS: 94 17:39:06 -1599.408583 0.267010 BFGS: 95 17:39:08 -1599.443453 0.267582 BFGS: 96 17:39:09 -1599.478425 0.268156 BFGS: 97 17:39:12 -1599.513500 0.268732 BFGS: 98 17:39:14 -1599.548678 0.269311 BFGS: 99 17:39:15 -1599.583960 0.269892 BFGS: 100 17:39:17 -1599.619347 0.270476 BFGS: 101 17:39:19 -1599.654837 0.271063 BFGS: 102 17:39:21 -1599.690432 0.271652 BFGS: 103 17:39:23 -1599.726132 0.272244 BFGS: 104 17:39:25 -1599.761938 0.272839 BFGS: 105 17:39:26 -1599.797849 0.273436 BFGS: 106 17:39:28 -1599.833866 0.274037 BFGS: 107 17:39:30 -1599.869990 0.274640 BFGS: 108 17:39:32 -1599.906221 0.275246 BFGS: 109 17:39:36 -1599.942559 0.275855 BFGS: 110 17:39:38 -1599.979004 0.276466 BFGS: 111 17:39:40 -1600.015558 0.277081 BFGS: 112 17:39:42 -1600.052221 0.277698 BFGS: 113 17:39:45 -1600.088992 0.278319 BFGS: 114 17:39:47 -1600.125873 0.278942 BFGS: 115 17:39:49 -1600.162863 0.279569 BFGS: 116 17:39:51 -1600.199964 0.280198 BFGS: 117 17:39:53 -1600.237176 0.280831 BFGS: 118 17:39:54 -1600.274499 0.281466 BFGS: 119 17:39:55 -1600.311933 0.282105 BFGS: 120 17:39:56 -1600.349480 0.282746 BFGS: 121 17:39:58 -1600.387139 0.283391 BFGS: 122 17:40:00 -1600.424911 0.284039 BFGS: 123 17:40:02 -1600.462797 0.284690 BFGS: 124 17:40:03 -1600.500796 0.285344 BFGS: 125 17:40:05 -1600.538911 0.286001 BFGS: 126 17:40:07 -1600.577140 0.286662 BFGS: 127 17:40:10 -1600.615484 0.287326 BFGS: 128 17:40:11 -1600.653945 0.287993 BFGS: 129 17:40:13 -1600.692522 0.288663 BFGS: 130 17:40:15 -1600.731216 0.289337 BFGS: 131 17:40:16 -1600.770027 0.290014 BFGS: 132 17:40:18 -1600.808957 0.290694 BFGS: 133 17:40:20 -1600.848005 0.291377 BFGS: 134 17:40:22 -1600.887171 0.292064 BFGS: 135 17:40:24 -1600.926458 0.292755 BFGS: 136 17:40:25 -1600.965864 0.293448 BFGS: 137 17:40:27 -1601.005391 0.294146 BFGS: 138 17:40:28 -1601.045039 0.294846 BFGS: 139 17:40:30 -1601.084809 0.295550 BFGS: 140 17:40:32 -1601.124700 0.296258 BFGS: 141 17:40:34 -1601.164715 0.296969 BFGS: 142 17:40:36 -1601.204853 0.297683 BFGS: 143 17:40:38 -1601.245114 0.298401 BFGS: 144 17:40:40 -1601.285500 0.299123 BFGS: 145 17:40:41 -1601.326011 0.299848 BFGS: 146 17:40:44 -1601.366647 0.300577 BFGS: 147 17:40:46 -1601.407409 0.301310 BFGS: 148 17:40:48 -1601.448298 0.302046 BFGS: 149 17:40:50 -1601.489314 0.302786 BFGS: 150 17:40:53 -1601.530457 0.303529 BFGS: 151 17:40:55 -1601.571729 0.304276 BFGS: 152 17:40:57 -1601.613130 0.305027 BFGS: 153 17:40:58 -1601.654660 0.305782 BFGS: 154 17:41:01 -1601.696320 0.306541 BFGS: 155 17:41:02 -1601.738111 0.307303 BFGS: 156 17:41:04 -1601.780034 0.308069 BFGS: 157 17:41:05 -1601.822088 0.308839 BFGS: 158 17:41:07 -1601.864274 0.309613 BFGS: 159 17:41:08 -1601.906594 0.310391 BFGS: 160 17:41:10 -1601.949047 0.311173 BFGS: 161 17:41:12 -1601.991634 0.311959 BFGS: 162 17:41:13 -1602.034357 0.312749 BFGS: 163 17:41:14 -1602.077215 0.313542 BFGS: 164 17:41:15 -1602.120209 0.314340 BFGS: 165 17:41:17 -1602.163340 0.315142 BFGS: 166 17:41:18 -1602.206608 0.315948 BFGS: 167 17:41:20 -1602.250015 0.316758 BFGS: 168 17:41:21 -1602.293560 0.317572 BFGS: 169 17:41:23 -1602.337245 0.318391 BFGS: 170 17:41:25 -1602.381070 0.319213 BFGS: 171 17:41:27 -1602.425035 0.320040 BFGS: 172 17:41:30 -1602.469142 0.320871 BFGS: 173 17:41:32 -1602.513391 0.321706 BFGS: 174 17:41:34 -1602.557782 0.322546 BFGS: 175 17:41:36 -1602.602318 0.323390 BFGS: 176 17:41:38 -1602.646997 0.324238 BFGS: 177 17:41:40 -1602.691821 0.325091 BFGS: 178 17:41:42 -1602.736790 0.325948 BFGS: 179 17:41:44 -1602.781906 0.326810 BFGS: 180 17:41:46 -1602.827168 0.327676 BFGS: 181 17:41:47 -1602.872578 0.328547 BFGS: 182 17:41:49 -1602.918137 0.329422 BFGS: 183 17:41:50 -1602.963845 0.330302 BFGS: 184 17:41:52 -1603.009702 0.331186 BFGS: 185 17:41:53 -1603.055710 0.332075 BFGS: 186 17:41:55 -1603.101869 0.332969 BFGS: 187 17:41:56 -1603.148180 0.333867 BFGS: 188 17:41:57 -1603.194644 0.334770 BFGS: 189 17:41:59 -1603.241261 0.335678 BFGS: 190 17:42:01 -1603.288033 0.336591 BFGS: 191 17:42:03 -1603.334960 0.337509 BFGS: 192 17:42:05 -1603.382042 0.338431 BFGS: 193 17:42:06 -1603.429282 0.339359 BFGS: 194 17:42:08 -1603.476678 0.340291 BFGS: 195 17:42:09 -1603.524233 0.341228 BFGS: 196 17:42:11 -1603.571947 0.342171 BFGS: 197 17:42:12 -1603.619820 0.343118 BFGS: 198 17:42:13 -1603.667854 0.344070 BFGS: 199 17:42:14 -1603.716050 0.345028 BFGS: 200 17:42:16 -1603.764408 0.345991 BFGS: 201 17:42:18 -1603.812929 0.346959 BFGS: 202 17:42:19 -1603.861614 0.347932 BFGS: 203 17:42:20 -1603.910463 0.348911 BFGS: 204 17:42:22 -1603.959478 0.349895 BFGS: 205 17:42:25 -1604.008660 0.350884 BFGS: 206 17:42:26 -1604.058009 0.351879 BFGS: 207 17:42:29 -1604.107526 0.352879 BFGS: 208 17:42:32 -1604.157213 0.353884 BFGS: 209 17:42:33 -1604.207069 0.354895 BFGS: 210 17:42:35 -1604.257096 0.355912 BFGS: 211 17:42:36 -1604.307295 0.356935 BFGS: 212 17:42:39 -1604.357667 0.357963 BFGS: 213 17:42:41 -1604.408212 0.358996 BFGS: 214 17:42:44 -1604.458932 0.360036 BFGS: 215 17:42:46 -1604.509828 0.361081 BFGS: 216 17:42:48 -1604.560900 0.362132 BFGS: 217 17:42:50 -1604.612149 0.363189 BFGS: 218 17:42:54 -1604.663576 0.364252 BFGS: 219 17:42:57 -1604.715183 0.365321 BFGS: 220 17:43:00 -1604.766970 0.366396 BFGS: 221 17:43:00 -1604.818939 0.367477 BFGS: 222 17:43:04 -1604.871090 0.368565 BFGS: 223 17:43:05 -1604.923424 0.369658 BFGS: 224 17:43:07 -1604.975942 0.370758 BFGS: 225 17:43:09 -1605.028645 0.371864 BFGS: 226 17:43:10 -1605.081535 0.372976 BFGS: 227 17:43:12 -1605.134613 0.374095 BFGS: 228 17:43:13 -1605.187878 0.375220 BFGS: 229 17:43:16 -1605.241334 0.376352 BFGS: 230 17:43:17 -1605.294979 0.377490 BFGS: 231 17:43:18 -1605.348817 0.378635 BFGS: 232 17:43:20 -1605.402847 0.379786 BFGS: 233 17:43:21 -1605.457071 0.380945 BFGS: 234 17:43:22 -1605.511490 0.382110 BFGS: 235 17:43:24 -1605.566105 0.383282 BFGS: 236 17:43:26 -1605.620917 0.384460 BFGS: 237 17:43:27 -1605.675928 0.385646 BFGS: 238 17:43:29 -1605.731138 0.386839 BFGS: 239 17:43:30 -1605.786548 0.388039 BFGS: 240 17:43:32 -1605.842161 0.389246 BFGS: 241 17:43:34 -1605.897976 0.390460 BFGS: 242 17:43:37 -1605.953996 0.391682 BFGS: 243 17:43:39 -1606.010221 0.392911 BFGS: 244 17:43:41 -1606.066653 0.394147 BFGS: 245 17:43:43 -1606.123293 0.395391 BFGS: 246 17:43:45 -1606.180142 0.396643 BFGS: 247 17:43:47 -1606.237201 0.397902 BFGS: 248 17:43:48 -1606.294472 0.399168 BFGS: 249 17:43:50 -1606.351956 0.400443 BFGS: 250 17:43:52 -1606.409655 0.401725 BFGS: 251 17:43:54 -1606.467569 0.403015 BFGS: 252 17:43:57 -1606.525699 0.404314 BFGS: 253 17:43:58 -1606.584048 0.405620 BFGS: 254 17:44:00 -1606.642617 0.406935 BFGS: 255 17:44:01 -1606.701407 0.408257 BFGS: 256 17:44:03 -1606.760419 0.409588 BFGS: 257 17:44:05 -1606.819655 0.410928 BFGS: 258 17:44:07 -1606.879116 0.412275 BFGS: 259 17:44:10 -1606.938804 0.413632 BFGS: 260 17:44:12 -1606.998719 0.414997 BFGS: 261 17:44:14 -1607.058865 0.416371 BFGS: 262 17:44:16 -1607.119241 0.417753 BFGS: 263 17:44:17 -1607.179850 0.419145 BFGS: 264 17:44:19 -1607.240693 0.420545 BFGS: 265 17:44:21 -1607.301771 0.421955 BFGS: 266 17:44:23 -1607.363086 0.423373 BFGS: 267 17:44:24 -1607.424641 0.424801 BFGS: 268 17:44:26 -1607.486435 0.426239 BFGS: 269 17:44:27 -1607.548471 0.427685 BFGS: 270 17:44:30 -1607.610751 0.429142 BFGS: 271 17:44:32 -1607.673276 0.430608 BFGS: 272 17:44:33 -1607.736048 0.432083 BFGS: 273 17:44:35 -1607.799068 0.433569 BFGS: 274 17:44:36 -1607.862338 0.435064 BFGS: 275 17:44:38 -1607.925860 0.436570 BFGS: 276 17:44:39 -1607.989636 0.438086 BFGS: 277 17:44:40 -1608.053667 0.439612 BFGS: 278 17:44:42 -1608.117955 0.441148 BFGS: 279 17:44:43 -1608.182502 0.442695 BFGS: 280 17:44:45 -1608.247310 0.444253 BFGS: 281 17:44:46 -1608.312381 0.445821 BFGS: 282 17:44:47 -1608.377716 0.447400 BFGS: 283 17:44:49 -1608.443317 0.448990 BFGS: 284 17:44:52 -1608.509187 0.450592 BFGS: 285 17:44:53 -1608.575327 0.452204 BFGS: 286 17:44:55 -1608.641739 0.453828 BFGS: 287 17:44:58 -1608.708426 0.455463 BFGS: 288 17:45:00 -1608.775389 0.457110 BFGS: 289 17:45:02 -1608.842630 0.458769 BFGS: 290 17:45:03 -1608.910151 0.460440 BFGS: 291 17:45:06 -1608.977955 0.462123 BFGS: 292 17:45:08 -1609.046044 0.463817 BFGS: 293 17:45:11 -1609.114419 0.465525 BFGS: 294 17:45:13 -1609.183083 0.467244 BFGS: 295 17:45:15 -1609.252039 0.468977 BFGS: 296 17:45:17 -1609.321287 0.470722 BFGS: 297 17:45:18 -1609.390832 0.472480 BFGS: 298 17:45:21 -1609.460675 0.474251 BFGS: 299 17:45:23 -1609.530818 0.476035 BFGS: 300 17:45:25 -1609.601264 0.477833 BFGS: 301 17:45:27 -1609.672015 0.479644 BFGS: 302 17:45:29 -1609.743073 0.481470 BFGS: 303 17:45:31 -1609.814442 0.483309 BFGS: 304 17:45:33 -1609.886123 0.485162 BFGS: 305 17:45:36 -1609.958120 0.487029 BFGS: 306 17:45:38 -1610.030434 0.488911 BFGS: 307 17:45:39 -1610.103069 0.490808 BFGS: 308 17:45:40 -1610.176027 0.492719 BFGS: 309 17:45:42 -1610.249311 0.494646 BFGS: 310 17:45:43 -1610.322924 0.496588 BFGS: 311 17:45:46 -1610.396868 0.498545 BFGS: 312 17:45:47 -1610.471146 0.500518 BFGS: 313 17:45:49 -1610.545762 0.502507 BFGS: 314 17:45:50 -1610.620718 0.504511 BFGS: 315 17:45:52 -1610.696016 0.506533 BFGS: 316 17:45:54 -1610.771661 0.508570 BFGS: 317 17:45:56 -1610.847656 0.510625 BFGS: 318 17:45:58 -1610.924002 0.512696 BFGS: 319 17:45:59 -1611.000705 0.514785 BFGS: 320 17:46:01 -1611.077766 0.516891 BFGS: 321 17:46:03 -1611.155189 0.519015 BFGS: 322 17:46:05 -1611.232978 0.521157 BFGS: 323 17:46:07 -1611.311136 0.523318 BFGS: 324 17:46:09 -1611.389666 0.525496 BFGS: 325 17:46:10 -1611.468572 0.527694 BFGS: 326 17:46:12 -1611.547858 0.529911 BFGS: 327 17:46:13 -1611.627528 0.532147 BFGS: 328 17:46:15 -1611.707584 0.534403 BFGS: 329 17:46:18 -1611.788031 0.536678 BFGS: 330 17:46:19 -1611.868873 0.538974 BFGS: 331 17:46:21 -1611.950113 0.541291 BFGS: 332 17:46:22 -1612.031757 0.543629 BFGS: 333 17:46:24 -1612.113807 0.545987 BFGS: 334 17:46:25 -1612.196268 0.548368 BFGS: 335 17:46:27 -1612.279144 0.550770 BFGS: 336 17:46:29 -1612.362440 0.553194 BFGS: 337 17:46:30 -1612.446161 0.555642 BFGS: 338 17:46:32 -1612.530310 0.558112 BFGS: 339 17:46:34 -1612.614892 0.560606 BFGS: 340 17:46:37 -1612.699912 0.563123 BFGS: 341 17:46:42 -1612.785375 0.565665 BFGS: 342 17:46:46 -1612.871286 0.568231 BFGS: 343 17:46:48 -1612.957650 0.570822 BFGS: 344 17:46:50 -1613.044472 0.573439 BFGS: 345 17:46:52 -1613.131757 0.576081 BFGS: 346 17:46:54 -1613.219511 0.578750 BFGS: 347 17:46:56 -1613.307739 0.581446 BFGS: 348 17:46:58 -1613.396446 0.584169 BFGS: 349 17:47:00 -1613.485640 0.586920 BFGS: 350 17:47:01 -1613.575324 0.589699 BFGS: 351 17:47:03 -1613.665507 0.592507 BFGS: 352 17:47:05 -1613.756193 0.595344 BFGS: 353 17:47:07 -1613.847388 0.598212 BFGS: 354 17:47:09 -1613.939101 0.601109 BFGS: 355 17:47:12 -1614.031337 0.604038 BFGS: 356 17:47:14 -1614.124102 0.606999 BFGS: 357 17:47:16 -1614.217405 0.609991 BFGS: 358 17:47:18 -1614.311252 0.613017 BFGS: 359 17:47:20 -1614.405650 0.616076 BFGS: 360 17:47:22 -1614.500608 0.619170 BFGS: 361 17:47:24 -1614.596132 0.622298 BFGS: 362 17:47:26 -1614.692232 0.625463 BFGS: 363 17:47:27 -1614.788915 0.628663 BFGS: 364 17:47:28 -1614.886189 0.631901 BFGS: 365 17:47:31 -1614.984064 0.635176 BFGS: 366 17:47:33 -1615.082548 0.638491 BFGS: 367 17:47:36 -1615.181650 0.641845 BFGS: 368 17:47:39 -1615.281381 0.645239 BFGS: 369 17:47:42 -1615.381749 0.648675 BFGS: 370 17:47:44 -1615.482766 0.652153 BFGS: 371 17:47:46 -1615.584440 0.655674 BFGS: 372 17:47:48 -1615.686784 0.659239 BFGS: 373 17:47:49 -1615.789809 0.662850 BFGS: 374 17:47:51 -1615.893525 0.666507 BFGS: 375 17:47:52 -1615.997944 0.670211 BFGS: 376 17:47:53 -1616.103080 0.673964 BFGS: 377 17:47:54 -1616.208944 0.677766 BFGS: 378 17:47:56 -1616.315550 0.681620 BFGS: 379 17:47:58 -1616.422911 0.685525 BFGS: 380 17:47:59 -1616.531042 0.689484 BFGS: 381 17:48:00 -1616.639958 0.693497 BFGS: 382 17:48:01 -1616.749673 0.697567 BFGS: 383 17:48:03 -1616.860203 0.701695 BFGS: 384 17:48:05 -1616.971565 0.705881 BFGS: 385 17:48:08 -1617.083777 0.710128 BFGS: 386 17:48:09 -1617.196855 0.714437 BFGS: 387 17:48:11 -1617.310819 0.718811 BFGS: 388 17:48:13 -1617.425687 0.723250 BFGS: 389 17:48:15 -1617.541481 0.727756 BFGS: 390 17:48:17 -1617.658221 0.732332 BFGS: 391 17:48:18 -1617.775929 0.736980 BFGS: 392 17:48:19 -1617.894629 0.741701 BFGS: 393 17:48:21 -1618.014344 0.746497 BFGS: 394 17:48:23 -1618.135101 0.751371 BFGS: 395 17:48:25 -1618.256925 0.756326 BFGS: 396 17:48:28 -1618.379845 0.761362 BFGS: 397 17:48:30 -1618.503890 0.766484 BFGS: 398 17:48:33 -1618.629091 0.771693 BFGS: 399 17:48:35 -1618.755480 0.776993 BFGS: 400 17:48:37 -1618.883092 0.782386 BFGS: 401 17:48:40 -1619.011963 0.787875 BFGS: 402 17:48:43 -1619.142132 0.793463 BFGS: 403 17:48:44 -1619.273638 0.799153 BFGS: 404 17:48:45 -1619.406525 0.804950 BFGS: 405 17:48:48 -1619.540839 0.810855 BFGS: 406 17:48:49 -1619.676627 0.816873 BFGS: 407 17:48:51 -1619.813941 0.823008 BFGS: 408 17:48:53 -1619.952835 0.829263 BFGS: 409 17:48:55 -1620.093368 0.835644 BFGS: 410 17:48:57 -1620.235603 0.842152 BFGS: 411 17:48:58 -1620.379604 0.848795 BFGS: 412 17:49:00 -1620.525444 0.855575 BFGS: 413 17:49:01 -1620.673197 0.862497 BFGS: 414 17:49:03 -1620.822947 0.869568 BFGS: 415 17:49:05 -1620.974780 0.876791 BFGS: 416 17:49:06 -1621.128790 0.884171 BFGS: 417 17:49:07 -1621.285079 0.891715 BFGS: 418 17:49:09 -1621.443756 0.899427 BFGS: 419 17:49:11 -1621.604938 0.907313 BFGS: 420 17:49:12 -1621.768753 0.915379 BFGS: 421 17:49:15 -1621.935338 0.923630 BFGS: 422 17:49:16 -1622.104843 0.932072 BFGS: 423 17:49:18 -1622.277427 0.940709 BFGS: 424 17:49:20 -1622.453267 0.949549 BFGS: 425 17:49:21 -1622.632550 0.958594 BFGS: 426 17:49:23 -1622.815481 0.967850 BFGS: 427 17:49:25 -1623.002283 0.977320 BFGS: 428 17:49:27 -1623.193195 0.987008 BFGS: 429 17:49:29 -1623.388479 0.996916 BFGS: 430 17:49:30 -1623.588413 1.007043 BFGS: 431 17:49:32 -1623.793301 1.017389 BFGS: 432 17:49:35 -1624.003466 1.027951 BFGS: 433 17:49:37 -1624.219255 1.038723 BFGS: 434 17:49:40 -1624.441038 1.049695 BFGS: 435 17:49:42 -1624.669202 1.060856 BFGS: 436 17:49:46 -1624.904156 1.072187 BFGS: 437 17:49:49 -1625.146319 1.083666 BFGS: 438 17:49:51 -1625.396119 1.095265 BFGS: 439 17:49:53 -1625.653980 1.106947 BFGS: 440 17:49:54 -1625.920313 1.118667 BFGS: 441 17:49:56 -1626.195496 1.130372 BFGS: 442 17:49:58 -1626.479856 1.141999 BFGS: 443 17:49:59 -1626.773636 1.153472 BFGS: 444 17:50:01 -1627.076970 1.164704 BFGS: 445 17:50:03 -1627.389836 1.175598 BFGS: 446 17:50:04 -1627.712014 1.186043 BFGS: 447 17:50:06 -1628.043039 1.195918 BFGS: 448 17:50:07 -1628.382146 1.205093 BFGS: 449 17:50:09 -1628.728229 1.213436 BFGS: 450 17:50:11 -1629.079801 1.220810 BFGS: 451 17:50:13 -1629.434988 1.227089 BFGS: 452 17:50:16 -1629.791543 1.232156 BFGS: 453 17:50:18 -1630.146868 1.235914 BFGS: 454 17:50:20 -1630.496788 1.238100 BFGS: 455 17:50:22 -1630.840518 1.238994 BFGS: 456 17:50:23 -1631.176121 1.238661 BFGS: 457 17:50:25 -1631.502260 1.237212 BFGS: 458 17:50:26 -1631.818076 1.234778 BFGS: 459 17:50:28 -1632.123106 1.231492 BFGS: 460 17:50:30 -1632.417207 1.227479 BFGS: 461 17:50:31 -1632.700487 1.222858 BFGS: 462 17:50:33 -1632.973244 1.217731 BFGS: 463 17:50:34 -1633.235910 1.212190 BFGS: 464 17:50:36 -1633.489009 1.206314 BFGS: 465 17:50:38 -1633.733120 1.200167 BFGS: 466 17:50:39 -1633.968848 1.193806 BFGS: 467 17:50:41 -1634.196802 1.187278 BFGS: 468 17:50:44 -1634.417582 1.180620 BFGS: 469 17:50:47 -1634.631761 1.173865 BFGS: 470 17:50:49 -1634.839884 1.167039 BFGS: 471 17:50:52 -1635.042461 1.160162 BFGS: 472 17:50:55 -1635.239964 1.153252 BFGS: 473 17:50:56 -1635.432827 1.146323 BFGS: 474 17:50:59 -1635.621447 1.139385 BFGS: 475 17:51:01 -1635.806185 1.132449 BFGS: 476 17:51:03 -1635.987368 1.125520 BFGS: 477 17:51:04 -1636.165292 1.118605 BFGS: 478 17:51:06 -1636.340224 1.111707 BFGS: 479 17:51:08 -1636.512403 1.104830 BFGS: 480 17:51:09 -1636.682045 1.097976 BFGS: 481 17:51:11 -1636.849344 1.091147 BFGS: 482 17:51:13 -1637.014473 1.084345 BFGS: 483 17:51:15 -1637.177587 1.077569 BFGS: 484 17:51:17 -1637.338827 1.070821 BFGS: 485 17:51:20 -1637.498316 1.064099 BFGS: 486 17:51:22 -1637.656168 1.057406 BFGS: 487 17:51:25 -1637.812483 1.050739 BFGS: 488 17:51:27 -1637.967349 1.044098 BFGS: 489 17:51:30 -1638.120848 1.037483 BFGS: 490 17:51:32 -1638.273051 1.030894 BFGS: 491 17:51:33 -1638.424022 1.024328 BFGS: 492 17:51:35 -1638.573820 1.017787 BFGS: 493 17:51:37 -1638.722496 1.011268 BFGS: 494 17:51:39 -1638.870095 1.004771 BFGS: 495 17:51:41 -1639.016658 0.998295 BFGS: 496 17:51:44 -1639.162221 0.991839 BFGS: 497 17:51:47 -1639.306818 0.985403 BFGS: 498 17:51:49 -1639.450476 0.978985 BFGS: 499 17:51:51 -1639.593222 0.972584 BFGS: 500 17:51:53 -1639.735077 0.966200 BFGS: 501 17:51:56 -1639.876061 0.959831 BFGS: 502 17:51:57 -1640.016192 0.953477 BFGS: 503 17:52:00 -1640.155484 0.947138 BFGS: 504 17:52:01 -1640.293950 0.940811 BFGS: 505 17:52:03 -1640.431602 0.934497 BFGS: 506 17:52:05 -1640.568449 0.928194 BFGS: 507 17:52:07 -1640.704499 0.921902 BFGS: 508 17:52:09 -1640.839758 0.915620 BFGS: 509 17:52:11 -1640.974232 0.909348 BFGS: 510 17:52:13 -1641.107926 0.903083 BFGS: 511 17:52:16 -1641.240841 0.896827 BFGS: 512 17:52:18 -1641.372981 0.890578 BFGS: 513 17:52:20 -1641.504347 0.884335 BFGS: 514 17:52:22 -1641.634939 0.878098 BFGS: 515 17:52:23 -1641.764758 0.871867 BFGS: 516 17:52:26 -1641.893802 0.865639 BFGS: 517 17:52:28 -1642.022071 0.859416 BFGS: 518 17:52:29 -1642.149563 0.853196 BFGS: 519 17:52:30 -1642.276275 0.846979 BFGS: 520 17:52:32 -1642.402204 0.840765 BFGS: 521 17:52:33 -1642.527349 0.834551 BFGS: 522 17:52:35 -1642.651705 0.828340 BFGS: 523 17:52:37 -1642.775269 0.822128 BFGS: 524 17:52:38 -1642.898037 0.815918 BFGS: 525 17:52:41 -1643.020005 0.809706 BFGS: 526 17:52:43 -1643.141169 0.803494 BFGS: 527 17:52:44 -1643.261524 0.797281 BFGS: 528 17:52:46 -1643.381065 0.791067 BFGS: 529 17:52:47 -1643.499789 0.784850 BFGS: 530 17:52:48 -1643.617690 0.778631 BFGS: 531 17:52:49 -1643.734763 0.772409 BFGS: 532 17:52:51 -1643.851003 0.766184 BFGS: 533 17:52:53 -1643.966406 0.759956 BFGS: 534 17:52:55 -1644.080967 0.753723 BFGS: 535 17:52:57 -1644.194679 0.747486 BFGS: 536 17:52:59 -1644.307539 0.741245 BFGS: 537 17:53:01 -1644.419542 0.734999 BFGS: 538 17:53:03 -1644.530682 0.728748 BFGS: 539 17:53:05 -1644.640954 0.722491 BFGS: 540 17:53:06 -1644.750353 0.716229 BFGS: 541 17:53:08 -1644.858875 0.709960 BFGS: 542 17:53:10 -1644.966514 0.703686 BFGS: 543 17:53:11 -1645.073266 0.697404 BFGS: 544 17:53:13 -1645.179126 0.691116 BFGS: 545 17:53:14 -1645.284089 0.684821 BFGS: 546 17:53:15 -1645.388150 0.678519 BFGS: 547 17:53:16 -1645.491305 0.672209 BFGS: 548 17:53:19 -1645.593550 0.665892 BFGS: 549 17:53:20 -1645.694879 0.659567 BFGS: 550 17:53:22 -1645.795289 0.653234 BFGS: 551 17:53:24 -1645.894775 0.646892 BFGS: 552 17:53:25 -1645.993333 0.640542 BFGS: 553 17:53:26 -1646.090958 0.634184 BFGS: 554 17:53:29 -1646.187647 0.627817 BFGS: 555 17:53:32 -1646.283395 0.621440 BFGS: 556 17:53:33 -1646.378198 0.615055 BFGS: 557 17:53:34 -1646.472053 0.608661 BFGS: 558 17:53:36 -1646.564956 0.602257 BFGS: 559 17:53:38 -1646.656903 0.595844 BFGS: 560 17:53:40 -1646.747890 0.589421 BFGS: 561 17:53:42 -1646.837914 0.582989 BFGS: 562 17:53:43 -1646.926970 0.576547 BFGS: 563 17:53:45 -1647.015057 0.570095 BFGS: 564 17:53:46 -1647.102169 0.563632 BFGS: 565 17:53:48 -1647.188305 0.557160 BFGS: 566 17:53:49 -1647.273460 0.550678 BFGS: 567 17:53:50 -1647.357631 0.544185 BFGS: 568 17:53:52 -1647.440816 0.537681 BFGS: 569 17:53:53 -1647.523011 0.531168 BFGS: 570 17:53:54 -1647.604212 0.524643 BFGS: 571 17:53:56 -1647.684418 0.518108 BFGS: 572 17:53:57 -1647.763626 0.511563 BFGS: 573 17:53:58 -1647.841832 0.505006 BFGS: 574 17:53:59 -1647.919033 0.498439 BFGS: 575 17:54:00 -1647.995227 0.491861 BFGS: 576 17:54:01 -1648.070411 0.485272 BFGS: 577 17:54:02 -1648.144583 0.478672 BFGS: 578 17:54:03 -1648.217740 0.472061 BFGS: 579 17:54:05 -1648.289880 0.465438 BFGS: 580 17:54:06 -1648.360999 0.458805 BFGS: 581 17:54:07 -1648.431096 0.452160 BFGS: 582 17:54:08 -1648.500167 0.445505 BFGS: 583 17:54:09 -1648.568212 0.438838 BFGS: 584 17:54:11 -1648.635227 0.432159 BFGS: 585 17:54:12 -1648.701210 0.425469 BFGS: 586 17:54:13 -1648.766159 0.418768 BFGS: 587 17:54:15 -1648.830072 0.412056 BFGS: 588 17:54:16 -1648.892946 0.405332 BFGS: 589 17:54:17 -1648.954780 0.398597 BFGS: 590 17:54:19 -1649.015571 0.391850 BFGS: 591 17:54:21 -1649.075317 0.385092 BFGS: 592 17:54:23 -1649.134017 0.378322 BFGS: 593 17:54:25 -1649.191667 0.371541 BFGS: 594 17:54:27 -1649.248268 0.364748 BFGS: 595 17:54:29 -1649.303815 0.357944 BFGS: 596 17:54:30 -1649.358308 0.351128 BFGS: 597 17:54:32 -1649.411745 0.344301 BFGS: 598 17:54:34 -1649.464124 0.337462 BFGS: 599 17:54:36 -1649.515442 0.330611 BFGS: 600 17:54:38 -1649.565699 0.323749 BFGS: 601 17:54:39 -1649.614892 0.316876 BFGS: 602 17:54:41 -1649.663020 0.309991 BFGS: 603 17:54:42 -1649.710081 0.303094 BFGS: 604 17:54:45 -1649.756073 0.296185 BFGS: 605 17:54:47 -1649.800995 0.289265 BFGS: 606 17:54:49 -1649.844844 0.282334 BFGS: 607 17:54:50 -1649.887620 0.275391 BFGS: 608 17:54:51 -1649.929321 0.268436 BFGS: 609 17:54:52 -1649.969945 0.261470 BFGS: 610 17:54:54 -1650.009491 0.254492 BFGS: 611 17:54:56 -1650.047957 0.247503 BFGS: 612 17:54:58 -1650.085341 0.240502 BFGS: 613 17:54:59 -1650.121642 0.233489 BFGS: 614 17:55:01 -1650.156859 0.226465 BFGS: 615 17:55:03 -1650.190990 0.219430 BFGS: 616 17:55:06 -1650.224033 0.212383 BFGS: 617 17:55:07 -1650.255988 0.205324 BFGS: 618 17:55:08 -1650.286852 0.198254 BFGS: 619 17:55:10 -1650.316625 0.191173 BFGS: 620 17:55:12 -1650.345305 0.184080 BFGS: 621 17:55:14 -1650.372890 0.176976 BFGS: 622 17:55:15 -1650.399380 0.169860 BFGS: 623 17:55:17 -1650.424773 0.162733 BFGS: 624 17:55:19 -1650.449067 0.155594 BFGS: 625 17:55:20 -1650.472262 0.148444 BFGS: 626 17:55:22 -1650.494355 0.141283 BFGS: 627 17:55:23 -1650.515347 0.134110 BFGS: 628 17:55:24 -1650.535235 0.126926 BFGS: 629 17:55:26 -1650.554019 0.119731 BFGS: 630 17:55:27 -1650.571697 0.112525 BFGS: 631 17:55:29 -1650.588268 0.105307 BFGS: 632 17:55:32 -1650.603731 0.098078 BFGS: 633 17:55:33 -1650.618084 0.090838 BFGS: 634 17:55:35 -1650.631328 0.083587 BFGS: 635 17:55:37 -1650.643460 0.076324 BFGS: 636 17:55:38 -1650.654480 0.069051 BFGS: 637 17:55:39 -1650.664387 0.061766 BFGS: 638 17:55:40 -1650.673179 0.054471 BFGS: 639 17:55:41 -1650.680857 0.047164 BFGS: 640 17:55:42 -1650.687419 0.039846 BFGS: 641 17:55:43 -1650.692865 0.032518 BFGS: 642 17:55:45 -1650.697195 0.025179 BFGS: 643 17:55:46 -1650.700408 0.017829 BFGS: 644 17:55:47 -1650.702505 0.010468 BFGS: 645 17:55:48 -1650.703488 0.003097 BFGS: 646 17:55:51 -1650.703572 0.002109 BFGS: 647 17:55:52 -1650.703576 0.002002 BFGS: 648 17:55:54 -1650.703601 0.000449 BFGS: 649 17:55:56 -1650.703602 0.000330 BFGS: 650 17:55:57 -1650.703602 0.000217 BFGS: 651 17:55:58 -1650.703602 0.000101 BFGS: 652 17:56:00 -1650.703602 0.000073 BFGS: 653 17:56:02 -1650.703602 0.000053 BFGS: 654 17:56:05 -1650.703602 0.000033 BFGS: 655 17:56:08 -1650.703602 0.000021 BFGS: 656 17:56:10 -1650.703602 0.000007 BFGS: 657 17:56:11 -1650.703602 0.000006 BFGS: 658 17:56:14 -1650.703602 0.000003 BFGS: 659 17:56:16 -1650.703602 0.000002 BFGS: 660 17:56:18 -1650.703602 0.000000 BFGS: 661 17:56:20 -1650.703602 0.000000 BFGS: 662 17:56:21 -1650.703602 0.000000 BFGS: 663 17:56:23 -1650.703602 0.000000 Minimization converged after 663 steps. Maximum force component: 4.872884849967121e-09 eV/Angstrom Maximum stress component: 2.448625963517293e-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 = [[0.00000000e+00 5.36530437e-02 7.39306471e-01] [0.00000000e+00 9.46346956e-01 7.39306471e-01] [1.80236925e-36 5.36530437e-02 2.60693529e-01] [2.93128486e-37 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 0.00000000e+00] [9.46346956e-01 7.39306471e-01 0.00000000e+00] [5.36530437e-02 2.60693529e-01 2.45014623e-36] [9.46346956e-01 2.60693529e-01 3.11350971e-37] [0.00000000e+00 5.53653044e-01 2.39306471e-01] [0.00000000e+00 4.46346956e-01 2.39306471e-01] [6.38526708e-36 5.53653044e-01 7.60693529e-01] [0.00000000e+00 4.46346956e-01 7.60693529e-01] [7.39306471e-01 5.00000000e-01 5.53653044e-01] [7.39306471e-01 5.00000000e-01 4.46346956e-01] [2.60693529e-01 5.00000000e-01 5.53653044e-01] [2.60693529e-01 5.00000000e-01 4.46346956e-01] [5.36530437e-02 2.39306471e-01 5.00000000e-01] [9.46346956e-01 2.39306471e-01 5.00000000e-01] [5.36530437e-02 7.60693529e-01 5.00000000e-01] [9.46346956e-01 7.60693529e-01 5.00000000e-01] [5.00000000e-01 5.36530437e-02 2.39306471e-01] [5.00000000e-01 9.46346956e-01 2.39306471e-01] [5.00000000e-01 5.36530437e-02 7.60693529e-01] [5.00000000e-01 9.46346956e-01 7.60693529e-01] [2.39306471e-01 1.00000000e+00 5.53653044e-01] [2.39306471e-01 1.00000000e+00 4.46346956e-01] [7.60693529e-01 1.00000000e+00 5.53653044e-01] [7.60693529e-01 1.00000000e+00 4.46346956e-01] [5.53653044e-01 7.39306471e-01 5.00000000e-01] [4.46346956e-01 7.39306471e-01 5.00000000e-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, 2.4848934463064427e-37, 0.0], [-7.265134162310973e-38, 12.938943031362257, 0.0], [0.0, 0.0, 12.938943031362257]]) forces = [[-4.25292763e-31 -1.77774247e-09 3.04890434e-09] [-9.98191081e-48 1.77774247e-09 3.04890434e-09] [ 8.50585526e-31 -1.77774247e-09 -3.04890434e-09] [-8.50585526e-31 1.77774247e-09 -3.04890434e-09] [ 3.04890434e-09 5.85534877e-47 -1.77774247e-09] [ 3.04890434e-09 5.85534877e-47 1.77774247e-09] [-3.04890434e-09 8.50585526e-31 -1.77774247e-09] [-3.04890434e-09 -8.50585526e-31 1.77774247e-09] [-1.77774247e-09 3.04890434e-09 0.00000000e+00] [ 1.77774247e-09 3.04890434e-09 0.00000000e+00] [-1.77774247e-09 -3.04890434e-09 8.50585526e-31] [ 1.77774247e-09 -3.04890434e-09 -8.50585526e-31] [-4.25292763e-31 -1.77774247e-09 3.04890434e-09] [-9.98191081e-48 1.77774247e-09 3.04890434e-09] [ 8.50585526e-31 -1.77774247e-09 -3.04890434e-09] [-8.50585526e-31 1.77774247e-09 -3.04890434e-09] [ 3.04890434e-09 -8.50585526e-31 -1.77774247e-09] [ 3.04890434e-09 5.85534877e-47 1.77774247e-09] [-3.04890434e-09 8.50585526e-31 -1.77774247e-09] [-3.04890434e-09 -8.50585526e-31 1.77774247e-09] [-1.77774247e-09 3.04890434e-09 -8.50585526e-31] [ 1.77774247e-09 3.04890434e-09 0.00000000e+00] [-1.77774247e-09 -3.04890434e-09 4.25292763e-31] [ 1.77774247e-09 -3.04890434e-09 -4.25292763e-31] [-4.25292763e-31 -1.77774247e-09 3.04890434e-09] [-9.98191081e-48 1.77774247e-09 3.04890434e-09] [ 8.50585526e-31 -1.77774247e-09 -3.04890434e-09] [-8.50585526e-31 1.77774247e-09 -3.04890434e-09] [ 3.04890434e-09 -8.50585526e-31 -1.77774247e-09] [ 3.04890434e-09 5.85534877e-47 1.77774247e-09] [-3.04890434e-09 8.50585526e-31 -1.77774247e-09] [-3.04890434e-09 -8.50585526e-31 1.77774247e-09] [-1.77774247e-09 3.04890434e-09 0.00000000e+00] [ 1.77774247e-09 3.04890434e-09 0.00000000e+00] [-1.77774247e-09 -3.04890434e-09 8.50585526e-31] [ 1.77774247e-09 -3.04890434e-09 -8.50585526e-31] [-4.25292763e-31 -1.77774247e-09 3.04890434e-09] [-9.98191081e-48 1.77774247e-09 3.04890434e-09] [ 8.50585526e-31 -1.77774247e-09 -3.04890434e-09] [-8.50585526e-31 1.77774247e-09 -3.04890434e-09] [ 3.04890434e-09 5.85534877e-47 -1.77774247e-09] [ 3.04890434e-09 5.85534877e-47 1.77774247e-09] [-3.04890434e-09 8.50585526e-31 -1.77774247e-09] [-3.04890434e-09 -8.50585526e-31 1.77774247e-09] [-1.77774247e-09 3.04890434e-09 -8.50585526e-31] [ 1.77774247e-09 3.04890434e-09 0.00000000e+00] [-1.77774247e-09 -3.04890434e-09 4.25292763e-31] [ 1.77774247e-09 -3.04890434e-09 -4.25292763e-31] [-4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 2.86868958e-09] [-2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 4.10856852e-09] [ 4.87288485e-09 2.86868958e-09 -4.10856852e-09] [-4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 2.86868958e-09] [-2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 4.10856852e-09] [ 4.87288485e-09 2.86868958e-09 -4.10856852e-09] [-4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 2.86868958e-09] [-2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 4.10856852e-09] [ 4.87288485e-09 2.86868958e-09 -4.10856852e-09] [-4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 2.86868958e-09] [-2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 4.10856852e-09] [ 4.87288485e-09 2.86868958e-09 -4.10856852e-09] [ 4.10856852e-09 4.87288485e-09 2.86868958e-09] [-4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 4.87288485e-09 2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [-4.87288485e-09 -2.86868958e-09 4.10856852e-09] [ 4.10856852e-09 4.87288485e-09 2.86868958e-09] [-4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 4.87288485e-09 2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [-4.87288485e-09 -2.86868958e-09 4.10856852e-09] [ 4.10856852e-09 4.87288485e-09 2.86868958e-09] [-4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 4.87288485e-09 2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [-4.87288485e-09 -2.86868958e-09 4.10856852e-09] [ 4.10856852e-09 4.87288485e-09 2.86868958e-09] [-4.10856852e-09 -4.87288485e-09 2.86868958e-09] [-4.10856852e-09 4.87288485e-09 -2.86868958e-09] [ 4.10856852e-09 -4.87288485e-09 -2.86868958e-09] [ 2.86868958e-09 4.10856852e-09 4.87288485e-09] [ 2.86868958e-09 -4.10856852e-09 -4.87288485e-09] [-2.86868958e-09 -4.10856852e-09 4.87288485e-09] [-2.86868958e-09 4.10856852e-09 -4.87288485e-09] [ 4.87288485e-09 2.86868958e-09 4.10856852e-09] [-4.87288485e-09 2.86868958e-09 -4.10856852e-09] [ 4.87288485e-09 -2.86868958e-09 -4.10856852e-09] [-4.87288485e-09 -2.86868958e-09 4.10856852e-09] [-6.58360069e-10 2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [ 2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.68917877e-11 2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 6.58360069e-10] [-2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-6.58360069e-10 2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [ 2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.68917877e-11 2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 6.58360069e-10] [-2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-6.58360069e-10 2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [ 2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.68917877e-11 2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 6.58360069e-10] [-2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-6.58360069e-10 2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [ 2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.68917877e-11 2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 6.58360069e-10] [-2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [ 6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 2.37079208e-10] [-2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.68917877e-11 -2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 -6.58360069e-10] [ 2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 2.37079208e-10] [-2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.68917877e-11 -2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 -6.58360069e-10] [ 2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 2.37079208e-10] [-2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.68917877e-11 -2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 -6.58360069e-10] [ 2.68917877e-11 2.37079208e-10 6.58360069e-10] [ 6.58360069e-10 -2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 2.68917877e-11 -2.37079208e-10] [-6.58360069e-10 -2.68917877e-11 2.37079208e-10] [ 6.58360069e-10 2.68917877e-11 2.37079208e-10] [-2.37079208e-10 6.58360069e-10 -2.68917877e-11] [-2.37079208e-10 -6.58360069e-10 2.68917877e-11] [ 2.37079208e-10 -6.58360069e-10 -2.68917877e-11] [ 2.37079208e-10 6.58360069e-10 2.68917877e-11] [-2.68917877e-11 -2.37079208e-10 6.58360069e-10] [ 2.68917877e-11 -2.37079208e-10 -6.58360069e-10] [-2.68917877e-11 2.37079208e-10 -6.58360069e-10] [ 2.68917877e-11 2.37079208e-10 6.58360069e-10]] stress = [ 2.44862596e-11 2.44862596e-11 2.44862596e-11 0.00000000e+00 0.00000000e+00 -8.37640532e-66] energy per atom = -6.877931676236629 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0