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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 17:34:09 -1629.764945 1.683122 BFGS: 1 17:34:09 -1633.772192 0.394440 BFGS: 2 17:34:09 -1633.976311 0.196221 BFGS: 3 17:34:10 -1634.082931 0.164542 BFGS: 4 17:34:11 -1634.219516 0.240381 BFGS: 5 17:34:12 -1634.264652 0.108734 BFGS: 6 17:34:14 -1634.277149 0.086529 BFGS: 7 17:34:16 -1634.279670 0.087328 BFGS: 8 17:34:16 -1634.280795 0.088574 BFGS: 9 17:34:17 -1634.281802 0.090043 BFGS: 10 17:34:19 -1634.282796 0.091024 BFGS: 11 17:34:20 -1634.285509 0.092636 BFGS: 12 17:34:22 -1634.292167 0.095047 BFGS: 13 17:34:23 -1634.300472 0.099461 BFGS: 14 17:34:24 -1634.309679 0.115728 BFGS: 15 17:34:26 -1634.319586 0.127783 BFGS: 16 17:34:28 -1634.330004 0.137330 BFGS: 17 17:34:30 -1634.340803 0.145232 BFGS: 18 17:34:31 -1634.351895 0.151986 BFGS: 19 17:34:33 -1634.363220 0.157897 BFGS: 20 17:34:34 -1634.374731 0.163168 BFGS: 21 17:34:35 -1634.386397 0.167941 BFGS: 22 17:34:36 -1634.398193 0.172315 BFGS: 23 17:34:38 -1634.410097 0.176367 BFGS: 24 17:34:39 -1634.422095 0.180153 BFGS: 25 17:34:41 -1634.434173 0.183721 BFGS: 26 17:34:42 -1634.446320 0.187104 BFGS: 27 17:34:43 -1634.458528 0.190335 BFGS: 28 17:34:45 -1634.470787 0.193435 BFGS: 29 17:34:47 -1634.483091 0.196428 BFGS: 30 17:34:49 -1634.495433 0.199330 BFGS: 31 17:34:50 -1634.507807 0.202157 BFGS: 32 17:34:52 -1634.520208 0.204923 BFGS: 33 17:34:53 -1634.532631 0.207641 BFGS: 34 17:34:54 -1634.545069 0.210323 BFGS: 35 17:34:56 -1634.557519 0.212981 BFGS: 36 17:34:58 -1634.569972 0.215627 BFGS: 37 17:34:59 -1634.582382 0.218345 BFGS: 38 17:35:01 -1634.594684 0.221260 BFGS: 39 17:35:03 -1634.606784 0.224510 BFGS: 40 17:35:04 -1634.618541 0.228320 BFGS: 41 17:35:06 -1634.629708 0.233042 BFGS: 42 17:35:08 -1634.639906 0.239042 BFGS: 43 17:35:09 -1634.653024 0.237241 BFGS: 44 17:35:11 -1634.665185 0.238747 BFGS: 45 17:35:13 -1634.677521 0.240037 BFGS: 46 17:35:15 -1634.689986 0.241222 BFGS: 47 17:35:18 -1634.702550 0.242327 BFGS: 48 17:35:20 -1634.715190 0.243373 BFGS: 49 17:35:21 -1634.727887 0.244377 BFGS: 50 17:35:24 -1634.740626 0.245350 BFGS: 51 17:35:25 -1634.753395 0.246303 BFGS: 52 17:35:27 -1634.766181 0.247243 BFGS: 53 17:35:29 -1634.778971 0.248178 BFGS: 54 17:35:31 -1634.791775 0.249103 BFGS: 55 17:35:32 -1634.804600 0.250008 BFGS: 56 17:35:33 -1634.817453 0.250889 BFGS: 57 17:35:36 -1634.830341 0.251744 BFGS: 58 17:35:37 -1634.843270 0.252567 BFGS: 59 17:35:39 -1634.856244 0.253357 BFGS: 60 17:35:40 -1634.869270 0.254110 BFGS: 61 17:35:43 -1634.882349 0.254826 BFGS: 62 17:35:45 -1634.895487 0.255502 BFGS: 63 17:35:46 -1634.908686 0.256138 BFGS: 64 17:35:48 -1634.921947 0.256734 BFGS: 65 17:35:49 -1634.935273 0.257289 BFGS: 66 17:35:51 -1634.948665 0.257804 BFGS: 67 17:35:53 -1634.962122 0.258280 BFGS: 68 17:35:56 -1634.975646 0.258717 BFGS: 69 17:35:58 -1634.989235 0.259117 BFGS: 70 17:35:59 -1635.002889 0.259480 BFGS: 71 17:36:00 -1635.016608 0.259808 BFGS: 72 17:36:02 -1635.030390 0.260102 BFGS: 73 17:36:03 -1635.044234 0.260364 BFGS: 74 17:36:05 -1635.058139 0.260595 BFGS: 75 17:36:06 -1635.072103 0.260796 BFGS: 76 17:36:07 -1635.086124 0.260969 BFGS: 77 17:36:10 -1635.100200 0.261116 BFGS: 78 17:36:11 -1635.114331 0.261237 BFGS: 79 17:36:12 -1635.128514 0.261334 BFGS: 80 17:36:13 -1635.142748 0.261408 BFGS: 81 17:36:15 -1635.157031 0.261461 BFGS: 82 17:36:16 -1635.171361 0.261494 BFGS: 83 17:36:18 -1635.185737 0.261508 BFGS: 84 17:36:20 -1635.200157 0.261503 BFGS: 85 17:36:22 -1635.214619 0.261482 BFGS: 86 17:36:23 -1635.229123 0.261444 BFGS: 87 17:36:24 -1635.243667 0.261392 BFGS: 88 17:36:26 -1635.258249 0.261325 BFGS: 89 17:36:27 -1635.272868 0.261246 BFGS: 90 17:36:29 -1635.287523 0.261154 BFGS: 91 17:36:30 -1635.302212 0.261050 BFGS: 92 17:36:31 -1635.316935 0.260935 BFGS: 93 17:36:33 -1635.331691 0.260810 BFGS: 94 17:36:34 -1635.346477 0.260676 BFGS: 95 17:36:36 -1635.361295 0.260532 BFGS: 96 17:36:38 -1635.376141 0.260380 BFGS: 97 17:36:40 -1635.391016 0.260220 BFGS: 98 17:36:42 -1635.405919 0.260053 BFGS: 99 17:36:43 -1635.420849 0.259879 BFGS: 100 17:36:44 -1635.435805 0.259698 BFGS: 101 17:36:47 -1635.450787 0.259512 BFGS: 102 17:36:48 -1635.465793 0.259319 BFGS: 103 17:36:50 -1635.480824 0.259122 BFGS: 104 17:36:51 -1635.495877 0.258920 BFGS: 105 17:36:53 -1635.510954 0.258713 BFGS: 106 17:36:55 -1635.526054 0.258502 BFGS: 107 17:36:56 -1635.541175 0.258287 BFGS: 108 17:36:58 -1635.556317 0.258069 BFGS: 109 17:36:59 -1635.571481 0.257847 BFGS: 110 17:37:00 -1635.586665 0.257622 BFGS: 111 17:37:01 -1635.601869 0.257394 BFGS: 112 17:37:03 -1635.617092 0.257164 BFGS: 113 17:37:04 -1635.632335 0.256931 BFGS: 114 17:37:05 -1635.647597 0.256696 BFGS: 115 17:37:06 -1635.662877 0.256459 BFGS: 116 17:37:07 -1635.678176 0.256220 BFGS: 117 17:37:08 -1635.693493 0.255979 BFGS: 118 17:37:09 -1635.708827 0.255737 BFGS: 119 17:37:10 -1635.724179 0.255493 BFGS: 120 17:37:12 -1635.739548 0.255248 BFGS: 121 17:37:14 -1635.754934 0.255002 BFGS: 122 17:37:15 -1635.770337 0.254755 BFGS: 123 17:37:16 -1635.785756 0.254506 BFGS: 124 17:37:17 -1635.801191 0.254258 BFGS: 125 17:37:19 -1635.816643 0.254008 BFGS: 126 17:37:20 -1635.832110 0.253758 BFGS: 127 17:37:21 -1635.847593 0.253507 BFGS: 128 17:37:22 -1635.863092 0.253255 BFGS: 129 17:37:23 -1635.878606 0.253004 BFGS: 130 17:37:24 -1635.894135 0.252752 BFGS: 131 17:37:25 -1635.909679 0.252500 BFGS: 132 17:37:26 -1635.925239 0.252247 BFGS: 133 17:37:27 -1635.940813 0.251995 BFGS: 134 17:37:28 -1635.956402 0.251743 BFGS: 135 17:37:29 -1635.972005 0.251490 BFGS: 136 17:37:31 -1635.987623 0.251238 BFGS: 137 17:37:33 -1636.003255 0.250985 BFGS: 138 17:37:34 -1636.018902 0.250733 BFGS: 139 17:37:35 -1636.034562 0.250481 BFGS: 140 17:37:37 -1636.050237 0.250230 BFGS: 141 17:37:38 -1636.065926 0.249978 BFGS: 142 17:37:39 -1636.081629 0.249727 BFGS: 143 17:37:41 -1636.097345 0.249476 BFGS: 144 17:37:43 -1636.113075 0.249226 BFGS: 145 17:37:44 -1636.128819 0.248976 BFGS: 146 17:37:46 -1636.144577 0.248726 BFGS: 147 17:37:48 -1636.160348 0.248477 BFGS: 148 17:37:49 -1636.176133 0.248228 BFGS: 149 17:37:50 -1636.191931 0.247980 BFGS: 150 17:37:52 -1636.207742 0.247733 BFGS: 151 17:37:54 -1636.223566 0.247485 BFGS: 152 17:37:55 -1636.239404 0.247239 BFGS: 153 17:37:56 -1636.255255 0.246993 BFGS: 154 17:37:58 -1636.271120 0.246747 BFGS: 155 17:37:59 -1636.286997 0.246502 BFGS: 156 17:38:01 -1636.302888 0.246258 BFGS: 157 17:38:02 -1636.318791 0.246014 BFGS: 158 17:38:03 -1636.334707 0.245771 BFGS: 159 17:38:04 -1636.350637 0.245528 BFGS: 160 17:38:06 -1636.366579 0.245286 BFGS: 161 17:38:07 -1636.382534 0.245045 BFGS: 162 17:38:08 -1636.398502 0.244804 BFGS: 163 17:38:10 -1636.414483 0.244564 BFGS: 164 17:38:11 -1636.430477 0.244325 BFGS: 165 17:38:13 -1636.446483 0.244086 BFGS: 166 17:38:15 -1636.462502 0.243848 BFGS: 167 17:38:17 -1636.478534 0.243611 BFGS: 168 17:38:18 -1636.494578 0.243374 BFGS: 169 17:38:19 -1636.510635 0.243138 BFGS: 170 17:38:20 -1636.526704 0.242903 BFGS: 171 17:38:21 -1636.542787 0.242668 BFGS: 172 17:38:22 -1636.558881 0.242434 BFGS: 173 17:38:23 -1636.574989 0.242201 BFGS: 174 17:38:24 -1636.591108 0.241969 BFGS: 175 17:38:26 -1636.607241 0.241737 BFGS: 176 17:38:27 -1636.623386 0.241505 BFGS: 177 17:38:28 -1636.639543 0.241275 BFGS: 178 17:38:30 -1636.655713 0.241045 BFGS: 179 17:38:31 -1636.671895 0.240815 BFGS: 180 17:38:32 -1636.688089 0.240587 BFGS: 181 17:38:33 -1636.704296 0.240359 BFGS: 182 17:38:35 -1636.720516 0.240132 BFGS: 183 17:38:36 -1636.736747 0.239905 BFGS: 184 17:38:37 -1636.752992 0.239679 BFGS: 185 17:38:38 -1636.769248 0.239454 BFGS: 186 17:38:39 -1636.785517 0.239229 BFGS: 187 17:38:39 -1636.801798 0.239005 BFGS: 188 17:38:41 -1636.818092 0.238782 BFGS: 189 17:38:42 -1636.834397 0.238559 BFGS: 190 17:38:44 -1636.850715 0.238337 BFGS: 191 17:38:46 -1636.867046 0.238115 BFGS: 192 17:38:47 -1636.883389 0.237894 BFGS: 193 17:38:50 -1636.899744 0.237674 BFGS: 194 17:38:52 -1636.916111 0.237454 BFGS: 195 17:38:54 -1636.932491 0.237235 BFGS: 196 17:38:56 -1636.948883 0.237017 BFGS: 197 17:38:58 -1636.965287 0.236799 BFGS: 198 17:39:00 -1636.981703 0.236582 BFGS: 199 17:39:02 -1636.998132 0.236365 BFGS: 200 17:39:04 -1637.014573 0.236149 BFGS: 201 17:39:05 -1637.031026 0.235933 BFGS: 202 17:39:07 -1637.047492 0.235719 BFGS: 203 17:39:08 -1637.063970 0.235504 BFGS: 204 17:39:10 -1637.080460 0.235290 BFGS: 205 17:39:11 -1637.096962 0.235077 BFGS: 206 17:39:14 -1637.113477 0.234864 BFGS: 207 17:39:16 -1637.130004 0.234652 BFGS: 208 17:39:18 -1637.146543 0.234440 BFGS: 209 17:39:22 -1637.163095 0.234229 BFGS: 210 17:39:24 -1637.179659 0.234019 BFGS: 211 17:39:26 -1637.196235 0.233809 BFGS: 212 17:39:28 -1637.212824 0.233599 BFGS: 213 17:39:30 -1637.229424 0.233390 BFGS: 214 17:39:31 -1637.246038 0.233181 BFGS: 215 17:39:34 -1637.262663 0.232973 BFGS: 216 17:39:36 -1637.279301 0.232765 BFGS: 217 17:39:38 -1637.295951 0.232558 BFGS: 218 17:39:40 -1637.312614 0.232352 BFGS: 219 17:39:41 -1637.329289 0.232145 BFGS: 220 17:39:43 -1637.345977 0.231939 BFGS: 221 17:39:44 -1637.362676 0.231734 BFGS: 222 17:39:45 -1637.379389 0.231529 BFGS: 223 17:39:47 -1637.396113 0.231325 BFGS: 224 17:39:48 -1637.412851 0.231121 BFGS: 225 17:39:50 -1637.429600 0.230917 BFGS: 226 17:39:51 -1637.446363 0.230714 BFGS: 227 17:39:51 -1637.463137 0.230511 BFGS: 228 17:39:52 -1637.479924 0.230308 BFGS: 229 17:39:53 -1637.496724 0.230106 BFGS: 230 17:39:54 -1637.513537 0.229904 BFGS: 231 17:39:55 -1637.530361 0.229703 BFGS: 232 17:39:56 -1637.547199 0.229502 BFGS: 233 17:39:58 -1637.564049 0.229301 BFGS: 234 17:39:59 -1637.580912 0.229101 BFGS: 235 17:40:01 -1637.597788 0.228901 BFGS: 236 17:40:02 -1637.614676 0.228701 BFGS: 237 17:40:04 -1637.631577 0.228502 BFGS: 238 17:40:05 -1637.648490 0.228303 BFGS: 239 17:40:06 -1637.665417 0.228104 BFGS: 240 17:40:08 -1637.682356 0.227906 BFGS: 241 17:40:10 -1637.699308 0.227707 BFGS: 242 17:40:12 -1637.716273 0.227509 BFGS: 243 17:40:15 -1637.733251 0.227312 BFGS: 244 17:40:16 -1637.750242 0.227115 BFGS: 245 17:40:17 -1637.767246 0.226917 BFGS: 246 17:40:18 -1637.784263 0.226721 BFGS: 247 17:40:20 -1637.801293 0.226524 BFGS: 248 17:40:22 -1637.818336 0.226328 BFGS: 249 17:40:23 -1637.835392 0.226131 BFGS: 250 17:40:25 -1637.852461 0.225935 BFGS: 251 17:40:26 -1637.869543 0.225740 BFGS: 252 17:40:27 -1637.886639 0.225544 BFGS: 253 17:40:29 -1637.903748 0.225349 BFGS: 254 17:40:30 -1637.920870 0.225154 BFGS: 255 17:40:31 -1637.938006 0.224959 BFGS: 256 17:40:33 -1637.955154 0.224764 BFGS: 257 17:40:35 -1637.972317 0.224569 BFGS: 258 17:40:36 -1637.989492 0.224374 BFGS: 259 17:40:37 -1638.006682 0.224180 BFGS: 260 17:40:38 -1638.023885 0.223986 BFGS: 261 17:40:40 -1638.041101 0.223792 BFGS: 262 17:40:41 -1638.058331 0.223598 BFGS: 263 17:40:42 -1638.075575 0.223404 BFGS: 264 17:40:43 -1638.092833 0.223210 BFGS: 265 17:40:44 -1638.110104 0.223016 BFGS: 266 17:40:45 -1638.127389 0.222822 BFGS: 267 17:40:46 -1638.144688 0.222629 BFGS: 268 17:40:47 -1638.162001 0.222435 BFGS: 269 17:40:48 -1638.179328 0.222242 BFGS: 270 17:40:50 -1638.196670 0.222048 BFGS: 271 17:40:51 -1638.214025 0.221855 BFGS: 272 17:40:54 -1638.231395 0.221661 BFGS: 273 17:40:55 -1638.248778 0.221468 BFGS: 274 17:40:58 -1638.266176 0.221275 BFGS: 275 17:40:59 -1638.283589 0.221081 BFGS: 276 17:41:00 -1638.301016 0.220888 BFGS: 277 17:41:02 -1638.318457 0.220695 BFGS: 278 17:41:04 -1638.335913 0.220501 BFGS: 279 17:41:05 -1638.353384 0.220308 BFGS: 280 17:41:07 -1638.370869 0.220114 BFGS: 281 17:41:08 -1638.388369 0.219921 BFGS: 282 17:41:09 -1638.405884 0.219727 BFGS: 283 17:41:10 -1638.423413 0.219534 BFGS: 284 17:41:11 -1638.440958 0.219340 BFGS: 285 17:41:12 -1638.458518 0.219147 BFGS: 286 17:41:13 -1638.476093 0.218953 BFGS: 287 17:41:14 -1638.493683 0.218759 BFGS: 288 17:41:15 -1638.511288 0.218565 BFGS: 289 17:41:17 -1638.528909 0.218371 BFGS: 290 17:41:18 -1638.546545 0.218177 BFGS: 291 17:41:19 -1638.564197 0.217982 BFGS: 292 17:41:20 -1638.581864 0.217788 BFGS: 293 17:41:21 -1638.599547 0.217593 BFGS: 294 17:41:22 -1638.617245 0.217398 BFGS: 295 17:41:23 -1638.634960 0.217203 BFGS: 296 17:41:25 -1638.652690 0.217008 BFGS: 297 17:41:27 -1638.670436 0.216813 BFGS: 298 17:41:28 -1638.688199 0.216618 BFGS: 299 17:41:29 -1638.705977 0.216422 BFGS: 300 17:41:30 -1638.723772 0.216227 BFGS: 301 17:41:31 -1638.741583 0.216031 BFGS: 302 17:41:32 -1638.759411 0.215834 BFGS: 303 17:41:33 -1638.777255 0.215638 BFGS: 304 17:41:34 -1638.795116 0.215442 BFGS: 305 17:41:36 -1638.812993 0.215245 BFGS: 306 17:41:36 -1638.830888 0.215048 BFGS: 307 17:41:36 -1638.848799 0.214851 BFGS: 308 17:41:37 -1638.866727 0.214653 BFGS: 309 17:41:38 -1638.884672 0.214455 BFGS: 310 17:41:39 -1638.902635 0.214257 BFGS: 311 17:41:41 -1638.920615 0.214059 BFGS: 312 17:41:42 -1638.938612 0.213861 BFGS: 313 17:41:44 -1638.956627 0.213662 BFGS: 314 17:41:45 -1638.974660 0.213463 BFGS: 315 17:41:46 -1638.992710 0.213264 BFGS: 316 17:41:48 -1639.010778 0.213064 BFGS: 317 17:41:49 -1639.028864 0.212864 BFGS: 318 17:41:51 -1639.046968 0.212664 BFGS: 319 17:41:52 -1639.065091 0.212463 BFGS: 320 17:41:54 -1639.083231 0.212263 BFGS: 321 17:41:56 -1639.101391 0.212061 BFGS: 322 17:41:57 -1639.119568 0.211860 BFGS: 323 17:41:58 -1639.137764 0.211658 BFGS: 324 17:42:00 -1639.155979 0.211456 BFGS: 325 17:42:01 -1639.174213 0.211254 BFGS: 326 17:42:03 -1639.192466 0.211051 BFGS: 327 17:42:05 -1639.210738 0.210848 BFGS: 328 17:42:07 -1639.229029 0.210645 BFGS: 329 17:42:08 -1639.247340 0.210441 BFGS: 330 17:42:09 -1639.265670 0.210237 BFGS: 331 17:42:10 -1639.284020 0.210032 BFGS: 332 17:42:12 -1639.302390 0.209828 BFGS: 333 17:42:13 -1639.320779 0.209622 BFGS: 334 17:42:14 -1639.339188 0.209417 BFGS: 335 17:42:16 -1639.357618 0.209211 BFGS: 336 17:42:16 -1639.376068 0.209005 BFGS: 337 17:42:18 -1639.394538 0.208798 BFGS: 338 17:42:19 -1639.413029 0.208591 BFGS: 339 17:42:19 -1639.431540 0.208384 BFGS: 340 17:42:21 -1639.450073 0.208176 BFGS: 341 17:42:22 -1639.468626 0.207968 BFGS: 342 17:42:23 -1639.487200 0.207760 BFGS: 343 17:42:25 -1639.505796 0.207551 BFGS: 344 17:42:26 -1639.524413 0.207342 BFGS: 345 17:42:28 -1639.543051 0.207132 BFGS: 346 17:42:29 -1639.561711 0.206922 BFGS: 347 17:42:31 -1639.580393 0.206712 BFGS: 348 17:42:32 -1639.599097 0.206501 BFGS: 349 17:42:33 -1639.617823 0.206290 BFGS: 350 17:42:35 -1639.636571 0.206079 BFGS: 351 17:42:36 -1639.655342 0.205867 BFGS: 352 17:42:37 -1639.674135 0.205655 BFGS: 353 17:42:38 -1639.692950 0.205443 BFGS: 354 17:42:40 -1639.711789 0.205230 BFGS: 355 17:42:41 -1639.730651 0.205017 BFGS: 356 17:42:42 -1639.749535 0.204803 BFGS: 357 17:42:43 -1639.768444 0.204589 BFGS: 358 17:42:44 -1639.787375 0.204375 BFGS: 359 17:42:45 -1639.806330 0.204160 BFGS: 360 17:42:46 -1639.825309 0.203946 BFGS: 361 17:42:48 -1639.844312 0.203730 BFGS: 362 17:42:49 -1639.863339 0.203515 BFGS: 363 17:42:50 -1639.882390 0.203299 BFGS: 364 17:42:51 -1639.901465 0.203083 BFGS: 365 17:42:52 -1639.920565 0.202866 BFGS: 366 17:42:53 -1639.939690 0.202649 BFGS: 367 17:42:54 -1639.958839 0.202432 BFGS: 368 17:42:56 -1639.978014 0.202215 BFGS: 369 17:42:56 -1639.997214 0.201997 BFGS: 370 17:42:57 -1640.016439 0.201779 BFGS: 371 17:42:58 -1640.035690 0.201561 BFGS: 372 17:42:59 -1640.054966 0.201343 BFGS: 373 17:43:00 -1640.074268 0.201124 BFGS: 374 17:43:00 -1640.093596 0.200905 BFGS: 375 17:43:01 -1640.112951 0.200686 BFGS: 376 17:43:01 -1640.132332 0.200466 BFGS: 377 17:43:01 -1640.151739 0.200247 BFGS: 378 17:43:01 -1640.171173 0.200027 BFGS: 379 17:43:02 -1640.190634 0.199807 BFGS: 380 17:43:02 -1640.210121 0.199587 BFGS: 381 17:43:02 -1640.229636 0.199367 BFGS: 382 17:43:02 -1640.249178 0.199146 BFGS: 383 17:43:03 -1640.268748 0.198926 BFGS: 384 17:43:03 -1640.288346 0.198705 BFGS: 385 17:43:03 -1640.307971 0.198484 BFGS: 386 17:43:04 -1640.327624 0.198264 BFGS: 387 17:43:04 -1640.347306 0.198043 BFGS: 388 17:43:05 -1640.367015 0.197822 BFGS: 389 17:43:06 -1640.386754 0.197601 BFGS: 390 17:43:07 -1640.406521 0.197380 BFGS: 391 17:43:09 -1640.426316 0.197159 BFGS: 392 17:43:12 -1640.446141 0.196938 BFGS: 393 17:43:14 -1640.465995 0.196717 BFGS: 394 17:43:15 -1640.485878 0.196497 BFGS: 395 17:43:17 -1640.505791 0.196276 BFGS: 396 17:43:18 -1640.525733 0.196055 BFGS: 397 17:43:20 -1640.545705 0.195835 BFGS: 398 17:43:21 -1640.565707 0.195615 BFGS: 399 17:43:22 -1640.585739 0.195394 BFGS: 400 17:43:23 -1640.605802 0.195175 BFGS: 401 17:43:25 -1640.625895 0.194955 BFGS: 402 17:43:26 -1640.646018 0.194736 BFGS: 403 17:43:28 -1640.666172 0.194516 BFGS: 404 17:43:30 -1640.686357 0.194298 BFGS: 405 17:43:31 -1640.706573 0.194079 BFGS: 406 17:43:32 -1640.726821 0.193861 BFGS: 407 17:43:33 -1640.747099 0.193644 BFGS: 408 17:43:34 -1640.767410 0.193426 BFGS: 409 17:43:35 -1640.787751 0.193209 BFGS: 410 17:43:36 -1640.808125 0.192993 BFGS: 411 17:43:37 -1640.828530 0.192777 BFGS: 412 17:43:39 -1640.848968 0.192562 BFGS: 413 17:43:40 -1640.869437 0.192348 BFGS: 414 17:43:41 -1640.889939 0.192134 BFGS: 415 17:43:43 -1640.910474 0.191920 BFGS: 416 17:43:44 -1640.931041 0.191708 BFGS: 417 17:43:46 -1640.951640 0.191496 BFGS: 418 17:43:48 -1640.972273 0.191285 BFGS: 419 17:43:49 -1640.992938 0.191074 BFGS: 420 17:43:50 -1641.013637 0.190865 BFGS: 421 17:43:51 -1641.034369 0.190657 BFGS: 422 17:43:53 -1641.055134 0.190449 BFGS: 423 17:43:54 -1641.075932 0.190242 BFGS: 424 17:43:55 -1641.096764 0.190037 BFGS: 425 17:43:56 -1641.117630 0.189832 BFGS: 426 17:43:57 -1641.138529 0.189629 BFGS: 427 17:43:59 -1641.159462 0.189427 BFGS: 428 17:44:00 -1641.180429 0.189226 BFGS: 429 17:44:01 -1641.201429 0.189026 BFGS: 430 17:44:02 -1641.222464 0.188828 BFGS: 431 17:44:03 -1641.243533 0.188631 BFGS: 432 17:44:05 -1641.264636 0.188435 BFGS: 433 17:44:06 -1641.285773 0.188241 BFGS: 434 17:44:07 -1641.306945 0.188048 BFGS: 435 17:44:08 -1641.328151 0.187857 BFGS: 436 17:44:09 -1641.349391 0.187668 BFGS: 437 17:44:10 -1641.370666 0.187481 BFGS: 438 17:44:11 -1641.391975 0.187295 BFGS: 439 17:44:13 -1641.413318 0.187111 BFGS: 440 17:44:14 -1641.434696 0.186929 BFGS: 441 17:44:15 -1641.456109 0.186748 BFGS: 442 17:44:17 -1641.477556 0.186570 BFGS: 443 17:44:18 -1641.499037 0.186394 BFGS: 444 17:44:19 -1641.520553 0.186220 BFGS: 445 17:44:21 -1641.542104 0.186049 BFGS: 446 17:44:22 -1641.563689 0.185879 BFGS: 447 17:44:23 -1641.585308 0.185712 BFGS: 448 17:44:24 -1641.606962 0.185548 BFGS: 449 17:44:25 -1641.628650 0.185386 BFGS: 450 17:44:25 -1641.650372 0.185226 BFGS: 451 17:44:26 -1641.672129 0.185070 BFGS: 452 17:44:28 -1641.693919 0.184916 BFGS: 453 17:44:29 -1641.715744 0.184765 BFGS: 454 17:44:30 -1641.737603 0.184616 BFGS: 455 17:44:31 -1641.759495 0.184471 BFGS: 456 17:44:33 -1641.781421 0.184329 BFGS: 457 17:44:34 -1641.803380 0.184190 BFGS: 458 17:44:36 -1641.825373 0.184054 BFGS: 459 17:44:37 -1641.847400 0.183922 BFGS: 460 17:44:38 -1641.869459 0.183793 BFGS: 461 17:44:38 -1641.891551 0.183668 BFGS: 462 17:44:39 -1641.913676 0.183546 BFGS: 463 17:44:39 -1641.935833 0.183429 BFGS: 464 17:44:39 -1641.958022 0.183315 BFGS: 465 17:44:39 -1641.980244 0.183205 BFGS: 466 17:44:40 -1642.002497 0.183099 BFGS: 467 17:44:40 -1642.024781 0.182997 BFGS: 468 17:44:41 -1642.047097 0.182900 BFGS: 469 17:44:42 -1642.069444 0.182807 BFGS: 470 17:44:43 -1642.091821 0.182718 BFGS: 471 17:44:45 -1642.114228 0.182634 BFGS: 472 17:44:46 -1642.136665 0.182555 BFGS: 473 17:44:48 -1642.159132 0.182481 BFGS: 474 17:44:49 -1642.181628 0.182412 BFGS: 475 17:44:51 -1642.204153 0.182348 BFGS: 476 17:44:52 -1642.226705 0.182289 BFGS: 477 17:44:54 -1642.249286 0.182236 BFGS: 478 17:44:56 -1642.271894 0.182188 BFGS: 479 17:44:58 -1642.294528 0.182146 BFGS: 480 17:44:59 -1642.317189 0.182109 BFGS: 481 17:45:01 -1642.339876 0.182079 BFGS: 482 17:45:02 -1642.362588 0.182055 BFGS: 483 17:45:03 -1642.385325 0.182037 BFGS: 484 17:45:04 -1642.408085 0.182026 BFGS: 485 17:45:05 -1642.430869 0.182021 BFGS: 486 17:45:07 -1642.453676 0.182023 BFGS: 487 17:45:08 -1642.476505 0.182031 BFGS: 488 17:45:10 -1642.499355 0.182047 BFGS: 489 17:45:11 -1642.522225 0.182071 BFGS: 490 17:45:12 -1642.545116 0.182101 BFGS: 491 17:45:13 -1642.568025 0.182139 BFGS: 492 17:45:15 -1642.590953 0.182185 BFGS: 493 17:45:16 -1642.613897 0.182240 BFGS: 494 17:45:18 -1642.636859 0.182302 BFGS: 495 17:45:19 -1642.659836 0.182373 BFGS: 496 17:45:20 -1642.682827 0.182452 BFGS: 497 17:45:21 -1642.705832 0.182540 BFGS: 498 17:45:22 -1642.728849 0.182637 BFGS: 499 17:45:23 -1642.751878 0.182743 BFGS: 500 17:45:24 -1642.774918 0.182859 BFGS: 501 17:45:26 -1642.797967 0.182985 BFGS: 502 17:45:27 -1642.821024 0.183120 BFGS: 503 17:45:28 -1642.844095 0.183276 BFGS: 504 17:45:29 -1642.867181 0.183428 BFGS: 505 17:45:30 -1642.890281 0.183574 BFGS: 506 17:45:32 -1642.913395 0.183716 BFGS: 507 17:45:33 -1642.936522 0.183853 BFGS: 508 17:45:34 -1642.959661 0.183983 BFGS: 509 17:45:36 -1642.982810 0.184108 BFGS: 510 17:45:37 -1643.005970 0.184227 BFGS: 511 17:45:39 -1643.029138 0.184339 BFGS: 512 17:45:40 -1643.052314 0.184444 BFGS: 513 17:45:41 -1643.075497 0.184541 BFGS: 514 17:45:42 -1643.098686 0.184631 BFGS: 515 17:45:43 -1643.121879 0.184713 BFGS: 516 17:45:44 -1643.145075 0.184787 BFGS: 517 17:45:46 -1643.168273 0.184852 BFGS: 518 17:45:47 -1643.191473 0.184908 BFGS: 519 17:45:48 -1643.214672 0.184955 BFGS: 520 17:45:49 -1643.237869 0.184991 BFGS: 521 17:45:50 -1643.261063 0.185018 BFGS: 522 17:45:51 -1643.284252 0.185034 BFGS: 523 17:45:53 -1643.307436 0.185039 BFGS: 524 17:45:54 -1643.330611 0.185033 BFGS: 525 17:45:55 -1643.353778 0.185015 BFGS: 526 17:45:57 -1643.376934 0.184985 BFGS: 527 17:45:58 -1643.400078 0.184942 BFGS: 528 17:45:59 -1643.423207 0.184887 BFGS: 529 17:46:01 -1643.446321 0.184818 BFGS: 530 17:46:02 -1643.469418 0.184735 BFGS: 531 17:46:03 -1643.492494 0.184638 BFGS: 532 17:46:05 -1643.515550 0.184526 BFGS: 533 17:46:06 -1643.538583 0.184400 BFGS: 534 17:46:07 -1643.561590 0.184258 BFGS: 535 17:46:08 -1643.584570 0.184099 BFGS: 536 17:46:10 -1643.607521 0.183925 BFGS: 537 17:46:11 -1643.630440 0.183733 BFGS: 538 17:46:13 -1643.653326 0.183524 BFGS: 539 17:46:13 -1643.676176 0.183297 BFGS: 540 17:46:15 -1643.698988 0.183051 BFGS: 541 17:46:16 -1643.721760 0.182787 BFGS: 542 17:46:17 -1643.744488 0.182503 BFGS: 543 17:46:18 -1643.767171 0.182199 BFGS: 544 17:46:19 -1643.789807 0.181875 BFGS: 545 17:46:20 -1643.812391 0.181529 BFGS: 546 17:46:22 -1643.834923 0.181163 BFGS: 547 17:46:23 -1643.857399 0.180774 BFGS: 548 17:46:24 -1643.879816 0.180362 BFGS: 549 17:46:25 -1643.902172 0.179927 BFGS: 550 17:46:26 -1643.924463 0.179468 BFGS: 551 17:46:28 -1643.946688 0.178985 BFGS: 552 17:46:29 -1643.968841 0.178477 BFGS: 553 17:46:30 -1643.990922 0.177944 BFGS: 554 17:46:31 -1644.012926 0.177384 BFGS: 555 17:46:31 -1644.034850 0.176798 BFGS: 556 17:46:32 -1644.056692 0.176184 BFGS: 557 17:46:33 -1644.078446 0.175542 BFGS: 558 17:46:35 -1644.100112 0.174872 BFGS: 559 17:46:35 -1644.121683 0.174172 BFGS: 560 17:46:36 -1644.143158 0.173442 BFGS: 561 17:46:38 -1644.164532 0.172682 BFGS: 562 17:46:39 -1644.185802 0.171890 BFGS: 563 17:46:40 -1644.206964 0.171067 BFGS: 564 17:46:41 -1644.228013 0.170210 BFGS: 565 17:46:43 -1644.248947 0.169321 BFGS: 566 17:46:44 -1644.269761 0.168397 BFGS: 567 17:46:45 -1644.290451 0.167439 BFGS: 568 17:46:47 -1644.311012 0.166445 BFGS: 569 17:46:48 -1644.331441 0.165415 BFGS: 570 17:46:49 -1644.351733 0.164349 BFGS: 571 17:46:50 -1644.371883 0.163244 BFGS: 572 17:46:51 -1644.391887 0.162101 BFGS: 573 17:46:52 -1644.411741 0.160919 BFGS: 574 17:46:53 -1644.431440 0.159697 BFGS: 575 17:46:55 -1644.450978 0.158433 BFGS: 576 17:46:56 -1644.470351 0.157129 BFGS: 577 17:46:57 -1644.489554 0.155781 BFGS: 578 17:46:58 -1644.508582 0.154391 BFGS: 579 17:46:59 -1644.527429 0.152956 BFGS: 580 17:47:00 -1644.546090 0.151477 BFGS: 581 17:47:01 -1644.564561 0.149952 BFGS: 582 17:47:03 -1644.582834 0.148381 BFGS: 583 17:47:04 -1644.600905 0.146762 BFGS: 584 17:47:05 -1644.618768 0.145094 BFGS: 585 17:47:06 -1644.636417 0.143378 BFGS: 586 17:47:07 -1644.653847 0.141612 BFGS: 587 17:47:08 -1644.671050 0.139795 BFGS: 588 17:47:08 -1644.688021 0.137925 BFGS: 589 17:47:09 -1644.704753 0.136003 BFGS: 590 17:47:11 -1644.721241 0.134028 BFGS: 591 17:47:12 -1644.737477 0.131997 BFGS: 592 17:47:13 -1644.753455 0.129910 BFGS: 593 17:47:15 -1644.769167 0.127767 BFGS: 594 17:47:15 -1644.784608 0.125565 BFGS: 595 17:47:16 -1644.799769 0.123305 BFGS: 596 17:47:17 -1644.814643 0.120983 BFGS: 597 17:47:18 -1644.829224 0.118601 BFGS: 598 17:47:19 -1644.843503 0.116156 BFGS: 599 17:47:20 -1644.857473 0.113647 BFGS: 600 17:47:21 -1644.871125 0.111074 BFGS: 601 17:47:22 -1644.884452 0.108434 BFGS: 602 17:47:24 -1644.897445 0.105726 BFGS: 603 17:47:26 -1644.910096 0.102950 BFGS: 604 17:47:27 -1644.922397 0.100103 BFGS: 605 17:47:28 -1644.934337 0.097184 BFGS: 606 17:47:29 -1644.945908 0.094191 BFGS: 607 17:47:29 -1644.957102 0.091123 BFGS: 608 17:47:29 -1644.967907 0.087977 BFGS: 609 17:47:29 -1644.978315 0.084752 BFGS: 610 17:47:30 -1644.988314 0.081444 BFGS: 611 17:47:30 -1644.997895 0.078052 BFGS: 612 17:47:30 -1645.007047 0.074573 BFGS: 613 17:47:30 -1645.015759 0.071004 BFGS: 614 17:47:31 -1645.024018 0.067342 BFGS: 615 17:47:32 -1645.031813 0.063583 BFGS: 616 17:47:33 -1645.039132 0.059724 BFGS: 617 17:47:34 -1645.045961 0.055759 BFGS: 618 17:47:35 -1645.052287 0.051682 BFGS: 619 17:47:36 -1645.058094 0.047488 BFGS: 620 17:47:37 -1645.063369 0.043166 BFGS: 621 17:47:39 -1645.068093 0.038707 BFGS: 622 17:47:41 -1645.072250 0.034096 BFGS: 623 17:47:42 -1645.075820 0.029315 BFGS: 624 17:47:43 -1645.078780 0.024338 BFGS: 625 17:47:44 -1645.081106 0.019124 BFGS: 626 17:47:45 -1645.082766 0.015293 BFGS: 627 17:47:47 -1645.083720 0.011323 BFGS: 628 17:47:48 -1645.083958 0.008115 BFGS: 629 17:47:49 -1645.084062 0.006210 BFGS: 630 17:47:49 -1645.084285 0.001661 BFGS: 631 17:47:51 -1645.084339 0.000933 BFGS: 632 17:47:51 -1645.084349 0.000661 BFGS: 633 17:47:53 -1645.084349 0.000610 BFGS: 634 17:47:55 -1645.084350 0.000495 BFGS: 635 17:47:57 -1645.084351 0.000257 BFGS: 636 17:47:57 -1645.084351 0.000115 BFGS: 637 17:47:57 -1645.084351 0.000031 BFGS: 638 17:47:58 -1645.084351 0.000009 BFGS: 639 17:47:58 -1645.084351 0.000004 BFGS: 640 17:47:58 -1645.084351 0.000001 BFGS: 641 17:47:59 -1645.084351 0.000000 BFGS: 642 17:47:59 -1645.084351 0.000000 BFGS: 643 17:47:59 -1645.084351 0.000000 BFGS: 644 17:47:59 -1645.084351 0.000000 BFGS: 645 17:48:00 -1645.084351 0.000000 Minimization converged after 645 steps. Maximum force component: 7.586496856652289e-09 eV/Angstrom Maximum stress component: 3.41210270683541e-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 = [[1.50274250e-35 5.16592489e-02 7.34867272e-01] [2.46930135e-35 9.48340751e-01 7.34867272e-01] [0.00000000e+00 5.16592489e-02 2.65132728e-01] [0.00000000e+00 9.48340751e-01 2.65132728e-01] [7.34867272e-01 1.00000000e+00 5.16592489e-02] [7.34867272e-01 1.00000000e+00 9.48340751e-01] [2.65132728e-01 1.00000000e+00 5.16592489e-02] [2.65132728e-01 1.00000000e+00 9.48340751e-01] [5.16592489e-02 7.34867272e-01 1.14635797e-35] [9.48340751e-01 7.34867272e-01 2.52955411e-35] [5.16592489e-02 2.65132728e-01 0.00000000e+00] [9.48340751e-01 2.65132728e-01 0.00000000e+00] [6.47498951e-35 5.51659249e-01 2.34867272e-01] 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[5.51659249e-01 2.65132728e-01 5.00000000e-01] [4.48340751e-01 2.65132728e-01 5.00000000e-01] [5.00000000e-01 5.51659249e-01 7.34867272e-01] [5.00000000e-01 4.48340751e-01 7.34867272e-01] [5.00000000e-01 5.51659249e-01 2.65132728e-01] [5.00000000e-01 4.48340751e-01 2.65132728e-01] [2.34867272e-01 5.00000000e-01 5.16592489e-02] [2.34867272e-01 5.00000000e-01 9.48340751e-01] [7.65132728e-01 5.00000000e-01 5.16592489e-02] [7.65132728e-01 5.00000000e-01 9.48340751e-01] [5.51659249e-01 2.34867272e-01 1.18379032e-35] [4.48340751e-01 2.34867272e-01 2.54203884e-35] [5.51659249e-01 7.65132728e-01 0.00000000e+00] [4.48340751e-01 7.65132728e-01 0.00000000e+00] [6.09368373e-01 7.65872686e-01 5.93041361e-01] [3.90631627e-01 2.34127314e-01 5.93041361e-01] [3.90631627e-01 7.65872686e-01 4.06958639e-01] [6.09368373e-01 2.34127314e-01 4.06958639e-01] [5.93041361e-01 6.09368373e-01 7.65872686e-01] [5.93041361e-01 3.90631627e-01 2.34127314e-01] [4.06958639e-01 3.90631627e-01 7.65872686e-01] 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[9.30413609e-02 6.09368373e-01 2.65872686e-01] [9.30413609e-02 3.90631627e-01 7.34127314e-01] [9.06958639e-01 3.90631627e-01 2.65872686e-01] [9.06958639e-01 6.09368373e-01 7.34127314e-01] [2.65872686e-01 5.93041361e-01 1.09368373e-01] [7.34127314e-01 5.93041361e-01 8.90631627e-01] [2.65872686e-01 4.06958639e-01 8.90631627e-01] [7.34127314e-01 4.06958639e-01 1.09368373e-01] [1.09368373e-01 2.65872686e-01 5.93041361e-01] [8.90631627e-01 7.34127314e-01 5.93041361e-01] [8.90631627e-01 2.65872686e-01 4.06958639e-01] [1.09368373e-01 7.34127314e-01 4.06958639e-01] [9.30413609e-02 1.09368373e-01 7.65872686e-01] [9.30413609e-02 8.90631627e-01 2.34127314e-01] [9.06958639e-01 8.90631627e-01 7.65872686e-01] [9.06958639e-01 1.09368373e-01 2.34127314e-01] [2.65872686e-01 9.30413609e-02 6.09368373e-01] [7.34127314e-01 9.30413609e-02 3.90631627e-01] [2.65872686e-01 9.06958639e-01 3.90631627e-01] [7.34127314e-01 9.06958639e-01 6.09368373e-01] [3.90631627e-01 2.34127314e-01 4.06958639e-01] 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[5.60737796e-01 2.94583694e-01 8.16799991e-01] [1.83200009e-01 9.39262204e-01 7.94583694e-01] [8.16799991e-01 9.39262204e-01 2.05416306e-01] [1.83200009e-01 6.07377956e-02 2.05416306e-01] [8.16799991e-01 6.07377956e-02 7.94583694e-01] [7.94583694e-01 1.83200009e-01 9.39262204e-01] [2.05416306e-01 8.16799991e-01 9.39262204e-01] [2.05416306e-01 1.83200009e-01 6.07377956e-02] [7.94583694e-01 8.16799991e-01 6.07377956e-02] [4.39262204e-01 7.94583694e-01 6.83200009e-01] [4.39262204e-01 2.05416306e-01 3.16799991e-01] [5.60737796e-01 2.05416306e-01 6.83200009e-01] [5.60737796e-01 7.94583694e-01 3.16799991e-01] [1.83200009e-01 4.39262204e-01 2.94583694e-01] [8.16799991e-01 4.39262204e-01 7.05416306e-01] [1.83200009e-01 5.60737796e-01 7.05416306e-01] [8.16799991e-01 5.60737796e-01 2.94583694e-01]] cellpar = Cell([[12.990079148276637, -1.9593432503241374e-38, 0.0], [1.4970829863386226e-38, 12.990079148276637, 0.0], [0.0, 0.0, 12.990079148276637]]) forces = [[-7.98822343e-48 -6.93132281e-09 -4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 -4.55533244e-09] [-7.98822343e-48 -6.93132281e-09 4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 4.55533244e-09] [-4.55533244e-09 6.87098191e-48 -6.93132281e-09] [-4.55533244e-09 6.87098191e-48 6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 -6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 6.93132281e-09] [-6.93132281e-09 -4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 -4.55533244e-09 0.00000000e+00] [-6.93132281e-09 4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 4.55533244e-09 0.00000000e+00] [-7.98822343e-48 -6.93132281e-09 -4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 -4.55533244e-09] [-7.98822343e-48 -6.93132281e-09 4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 4.55533244e-09] [-4.55533244e-09 6.87098191e-48 -6.93132281e-09] [-4.55533244e-09 6.87098191e-48 6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 -6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 6.93132281e-09] [-6.93132281e-09 -4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 -4.55533244e-09 0.00000000e+00] [-6.93132281e-09 4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 4.55533244e-09 0.00000000e+00] [-7.98822343e-48 -6.93132281e-09 -4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 -4.55533244e-09] [-7.98822343e-48 -6.93132281e-09 4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 4.55533244e-09] [-4.55533244e-09 6.87098191e-48 -6.93132281e-09] [-4.55533244e-09 6.87098191e-48 6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 -6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 6.93132281e-09] [-6.93132281e-09 -4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 -4.55533244e-09 0.00000000e+00] [-6.93132281e-09 4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 4.55533244e-09 0.00000000e+00] [-7.98822343e-48 -6.93132281e-09 -4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 -4.55533244e-09] [-7.98822343e-48 -6.93132281e-09 4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 4.55533244e-09] [-4.55533244e-09 6.87098191e-48 -6.93132281e-09] [-4.55533244e-09 6.87098191e-48 6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 -6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 6.93132281e-09] [-6.93132281e-09 -4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 -4.55533244e-09 0.00000000e+00] [-6.93132281e-09 4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 4.55533244e-09 0.00000000e+00] [-7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 7.58649686e-09 2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [ 2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 7.58649686e-09] [-2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 7.58649686e-09 2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [ 2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 7.58649686e-09] [-2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 7.58649686e-09 2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [ 2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 7.58649686e-09] [-2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 7.58649686e-09 2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [ 2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 7.58649686e-09] [-2.50533165e-09 1.80997566e-09 -7.58649686e-09] [ 7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [-1.80997566e-09 7.58649686e-09 2.50533165e-09] [-2.50533165e-09 1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [ 2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [-1.80997566e-09 7.58649686e-09 2.50533165e-09] [-2.50533165e-09 1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [ 2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [-1.80997566e-09 7.58649686e-09 2.50533165e-09] [-2.50533165e-09 1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [ 2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [-1.80997566e-09 7.58649686e-09 2.50533165e-09] [-2.50533165e-09 1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [ 2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 2.74667288e-09] [-2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.97678229e-09 -2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 -4.19206830e-09] [ 2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 2.74667288e-09] [-2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.97678229e-09 -2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 -4.19206830e-09] [ 2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 2.74667288e-09] [-2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.97678229e-09 -2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 -4.19206830e-09] [ 2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 2.74667288e-09] [-2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.97678229e-09 -2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 -4.19206830e-09] [ 2.97678229e-09 2.74667288e-09 4.19206830e-09] [-4.19206830e-09 2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [ 2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.97678229e-09 2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 4.19206830e-09] [-2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-4.19206830e-09 2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [ 2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.97678229e-09 2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 4.19206830e-09] [-2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-4.19206830e-09 2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [ 2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.97678229e-09 2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 4.19206830e-09] [-2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-4.19206830e-09 2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [ 2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.97678229e-09 2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 4.19206830e-09] [-2.97678229e-09 -2.74667288e-09 -4.19206830e-09]] stress = [-3.41210271e-11 -3.41210271e-11 -3.41210271e-11 0.00000000e+00 0.00000000e+00 -3.38941575e-65] energy per atom = -6.854518129822058 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0