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_KimJungLee_2010_FeNbC__MO_072689718616_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 16:18:18 -1629.764945 1.683122 BFGS: 1 16:18:19 -1633.772193 0.394438 BFGS: 2 16:18:21 -1633.976311 0.196222 BFGS: 3 16:18:23 -1634.082931 0.164543 BFGS: 4 16:18:25 -1634.219514 0.240379 BFGS: 5 16:18:27 -1634.264651 0.108737 BFGS: 6 16:18:30 -1634.277149 0.086530 BFGS: 7 16:18:32 -1634.279670 0.087328 BFGS: 8 16:18:34 -1634.280795 0.088574 BFGS: 9 16:18:36 -1634.281802 0.090043 BFGS: 10 16:18:38 -1634.282796 0.091024 BFGS: 11 16:18:41 -1634.285509 0.092636 BFGS: 12 16:18:42 -1634.292168 0.095047 BFGS: 13 16:18:44 -1634.300473 0.099480 BFGS: 14 16:18:47 -1634.309681 0.115750 BFGS: 15 16:18:48 -1634.319588 0.127806 BFGS: 16 16:18:50 -1634.330005 0.137354 BFGS: 17 16:18:52 -1634.340804 0.145259 BFGS: 18 16:18:53 -1634.351897 0.152015 BFGS: 19 16:18:54 -1634.363221 0.157928 BFGS: 20 16:18:56 -1634.374733 0.163201 BFGS: 21 16:18:58 -1634.386399 0.167975 BFGS: 22 16:19:00 -1634.398194 0.172350 BFGS: 23 16:19:02 -1634.410099 0.176403 BFGS: 24 16:19:04 -1634.422096 0.180191 BFGS: 25 16:19:06 -1634.434174 0.183759 BFGS: 26 16:19:08 -1634.446322 0.187144 BFGS: 27 16:19:10 -1634.458529 0.190374 BFGS: 28 16:19:12 -1634.470788 0.193476 BFGS: 29 16:19:13 -1634.483092 0.196469 BFGS: 30 16:19:15 -1634.495434 0.199372 BFGS: 31 16:19:17 -1634.507809 0.202199 BFGS: 32 16:19:18 -1634.520210 0.204966 BFGS: 33 16:19:20 -1634.532632 0.207685 BFGS: 34 16:19:21 -1634.545071 0.210367 BFGS: 35 16:19:22 -1634.557520 0.213026 BFGS: 36 16:19:24 -1634.569973 0.215672 BFGS: 37 16:19:25 -1634.582384 0.218391 BFGS: 38 16:19:26 -1634.594684 0.221307 BFGS: 39 16:19:28 -1634.606782 0.224562 BFGS: 40 16:19:29 -1634.618535 0.228380 BFGS: 41 16:19:30 -1634.629692 0.233117 BFGS: 42 16:19:31 -1634.639874 0.239133 BFGS: 43 16:19:33 -1634.653375 0.236493 BFGS: 44 16:19:35 -1634.665745 0.237567 BFGS: 45 16:19:36 -1634.678304 0.238476 BFGS: 46 16:19:37 -1634.690993 0.239306 BFGS: 47 16:19:39 -1634.703772 0.240082 BFGS: 48 16:19:40 -1634.716611 0.240826 BFGS: 49 16:19:42 -1634.729488 0.241548 BFGS: 50 16:19:43 -1634.742383 0.242262 BFGS: 51 16:19:44 -1634.755271 0.242975 BFGS: 52 16:19:45 -1634.768199 0.243653 BFGS: 53 16:19:47 -1634.781206 0.244278 BFGS: 54 16:19:49 -1634.794321 0.244825 BFGS: 55 16:19:50 -1634.807563 0.245287 BFGS: 56 16:19:51 -1634.820939 0.245660 BFGS: 57 16:19:53 -1634.834451 0.245949 BFGS: 58 16:19:54 -1634.848092 0.246158 BFGS: 59 16:19:56 -1634.861855 0.246297 BFGS: 60 16:19:58 -1634.875729 0.246373 BFGS: 61 16:19:59 -1634.889704 0.246394 BFGS: 62 16:20:00 -1634.903769 0.246368 BFGS: 63 16:20:02 -1634.917914 0.246301 BFGS: 64 16:20:03 -1634.932130 0.246201 BFGS: 65 16:20:05 -1634.946410 0.246071 BFGS: 66 16:20:07 -1634.960747 0.245917 BFGS: 67 16:20:09 -1634.975134 0.245742 BFGS: 68 16:20:10 -1634.989567 0.245550 BFGS: 69 16:20:11 -1635.004041 0.245343 BFGS: 70 16:20:13 -1635.018553 0.245125 BFGS: 71 16:20:14 -1635.033098 0.244895 BFGS: 72 16:20:16 -1635.047675 0.244658 BFGS: 73 16:20:18 -1635.062280 0.244413 BFGS: 74 16:20:20 -1635.076912 0.244163 BFGS: 75 16:20:22 -1635.091569 0.243908 BFGS: 76 16:20:23 -1635.106249 0.243649 BFGS: 77 16:20:24 -1635.120951 0.243387 BFGS: 78 16:20:26 -1635.135675 0.243122 BFGS: 79 16:20:27 -1635.150419 0.242856 BFGS: 80 16:20:28 -1635.165181 0.242588 BFGS: 81 16:20:29 -1635.179963 0.242319 BFGS: 82 16:20:30 -1635.194762 0.242049 BFGS: 83 16:20:31 -1635.209579 0.241779 BFGS: 84 16:20:33 -1635.224413 0.241508 BFGS: 85 16:20:34 -1635.239263 0.241237 BFGS: 86 16:20:36 -1635.254130 0.240967 BFGS: 87 16:20:38 -1635.269013 0.240696 BFGS: 88 16:20:40 -1635.283912 0.240427 BFGS: 89 16:20:41 -1635.298826 0.240157 BFGS: 90 16:20:41 -1635.313755 0.239888 BFGS: 91 16:20:43 -1635.328700 0.239620 BFGS: 92 16:20:44 -1635.343660 0.239352 BFGS: 93 16:20:45 -1635.358634 0.239086 BFGS: 94 16:20:46 -1635.373624 0.238820 BFGS: 95 16:20:47 -1635.388628 0.238554 BFGS: 96 16:20:48 -1635.403646 0.238290 BFGS: 97 16:20:49 -1635.418680 0.238027 BFGS: 98 16:20:51 -1635.433727 0.237764 BFGS: 99 16:20:52 -1635.448789 0.237503 BFGS: 100 16:20:53 -1635.463866 0.237242 BFGS: 101 16:20:54 -1635.478956 0.236982 BFGS: 102 16:20:56 -1635.494061 0.236724 BFGS: 103 16:20:57 -1635.509180 0.236466 BFGS: 104 16:20:58 -1635.524314 0.236209 BFGS: 105 16:20:59 -1635.539461 0.235953 BFGS: 106 16:21:00 -1635.554622 0.235698 BFGS: 107 16:21:01 -1635.569798 0.235445 BFGS: 108 16:21:03 -1635.584987 0.235192 BFGS: 109 16:21:04 -1635.600190 0.234940 BFGS: 110 16:21:05 -1635.615407 0.234689 BFGS: 111 16:21:07 -1635.630638 0.234439 BFGS: 112 16:21:10 -1635.645883 0.234190 BFGS: 113 16:21:11 -1635.661142 0.233942 BFGS: 114 16:21:13 -1635.676415 0.233695 BFGS: 115 16:21:15 -1635.691701 0.233449 BFGS: 116 16:21:17 -1635.707001 0.233204 BFGS: 117 16:21:18 -1635.722315 0.232960 BFGS: 118 16:21:20 -1635.737642 0.232716 BFGS: 119 16:21:21 -1635.752983 0.232474 BFGS: 120 16:21:23 -1635.768338 0.232233 BFGS: 121 16:21:24 -1635.783706 0.231993 BFGS: 122 16:21:25 -1635.799088 0.231753 BFGS: 123 16:21:27 -1635.814484 0.231515 BFGS: 124 16:21:28 -1635.829893 0.231277 BFGS: 125 16:21:29 -1635.845315 0.231041 BFGS: 126 16:21:31 -1635.860752 0.230805 BFGS: 127 16:21:32 -1635.876201 0.230570 BFGS: 128 16:21:33 -1635.891664 0.230336 BFGS: 129 16:21:34 -1635.907140 0.230104 BFGS: 130 16:21:35 -1635.922630 0.229872 BFGS: 131 16:21:37 -1635.938134 0.229640 BFGS: 132 16:21:38 -1635.953650 0.229410 BFGS: 133 16:21:39 -1635.969180 0.229181 BFGS: 134 16:21:40 -1635.984723 0.228952 BFGS: 135 16:21:42 -1636.000280 0.228725 BFGS: 136 16:21:43 -1636.015849 0.228498 BFGS: 137 16:21:44 -1636.031432 0.228272 BFGS: 138 16:21:46 -1636.047029 0.228047 BFGS: 139 16:21:47 -1636.062638 0.227823 BFGS: 140 16:21:48 -1636.078261 0.227600 BFGS: 141 16:21:50 -1636.093897 0.227377 BFGS: 142 16:21:52 -1636.109546 0.227156 BFGS: 143 16:21:53 -1636.125208 0.226935 BFGS: 144 16:21:54 -1636.140883 0.226715 BFGS: 145 16:21:56 -1636.156571 0.226496 BFGS: 146 16:21:57 -1636.172273 0.226278 BFGS: 147 16:21:59 -1636.187987 0.226060 BFGS: 148 16:22:01 -1636.203714 0.225844 BFGS: 149 16:22:02 -1636.219455 0.225628 BFGS: 150 16:22:03 -1636.235208 0.225413 BFGS: 151 16:22:04 -1636.250975 0.225199 BFGS: 152 16:22:06 -1636.266754 0.224985 BFGS: 153 16:22:07 -1636.282546 0.224772 BFGS: 154 16:22:08 -1636.298352 0.224561 BFGS: 155 16:22:09 -1636.314170 0.224349 BFGS: 156 16:22:11 -1636.330001 0.224139 BFGS: 157 16:22:12 -1636.345845 0.223929 BFGS: 158 16:22:13 -1636.361701 0.223721 BFGS: 159 16:22:14 -1636.377571 0.223512 BFGS: 160 16:22:15 -1636.393453 0.223305 BFGS: 161 16:22:16 -1636.409348 0.223098 BFGS: 162 16:22:17 -1636.425256 0.222893 BFGS: 163 16:22:18 -1636.441177 0.222687 BFGS: 164 16:22:19 -1636.457111 0.222483 BFGS: 165 16:22:20 -1636.473057 0.222279 BFGS: 166 16:22:21 -1636.489016 0.222076 BFGS: 167 16:22:22 -1636.504988 0.221874 BFGS: 168 16:22:23 -1636.520972 0.221672 BFGS: 169 16:22:24 -1636.536969 0.221471 BFGS: 170 16:22:26 -1636.552979 0.221271 BFGS: 171 16:22:27 -1636.569002 0.221071 BFGS: 172 16:22:28 -1636.585037 0.220872 BFGS: 173 16:22:29 -1636.601084 0.220674 BFGS: 174 16:22:30 -1636.617145 0.220476 BFGS: 175 16:22:32 -1636.633218 0.220279 BFGS: 176 16:22:33 -1636.649303 0.220083 BFGS: 177 16:22:34 -1636.665402 0.219887 BFGS: 178 16:22:35 -1636.681512 0.219692 BFGS: 179 16:22:37 -1636.697636 0.219498 BFGS: 180 16:22:38 -1636.713772 0.219304 BFGS: 181 16:22:39 -1636.729920 0.219111 BFGS: 182 16:22:40 -1636.746081 0.218918 BFGS: 183 16:22:41 -1636.762255 0.218726 BFGS: 184 16:22:42 -1636.778441 0.218534 BFGS: 185 16:22:44 -1636.794640 0.218344 BFGS: 186 16:22:45 -1636.810851 0.218153 BFGS: 187 16:22:46 -1636.827074 0.217964 BFGS: 188 16:22:48 -1636.843311 0.217774 BFGS: 189 16:22:49 -1636.859559 0.217586 BFGS: 190 16:22:50 -1636.875821 0.217398 BFGS: 191 16:22:52 -1636.892094 0.217210 BFGS: 192 16:22:53 -1636.908381 0.217023 BFGS: 193 16:22:54 -1636.924679 0.216837 BFGS: 194 16:22:55 -1636.940990 0.216651 BFGS: 195 16:22:56 -1636.957314 0.216466 BFGS: 196 16:22:57 -1636.973650 0.216281 BFGS: 197 16:22:59 -1636.989999 0.216097 BFGS: 198 16:23:00 -1637.006360 0.215913 BFGS: 199 16:23:01 -1637.022734 0.215729 BFGS: 200 16:23:03 -1637.039120 0.215547 BFGS: 201 16:23:04 -1637.055518 0.215364 BFGS: 202 16:23:05 -1637.071929 0.215182 BFGS: 203 16:23:06 -1637.088353 0.215001 BFGS: 204 16:23:07 -1637.104789 0.214820 BFGS: 205 16:23:08 -1637.121237 0.214639 BFGS: 206 16:23:09 -1637.137698 0.214459 BFGS: 207 16:23:11 -1637.154172 0.214279 BFGS: 208 16:23:11 -1637.170658 0.214100 BFGS: 209 16:23:12 -1637.187156 0.213921 BFGS: 210 16:23:13 -1637.203667 0.213743 BFGS: 211 16:23:14 -1637.220191 0.213565 BFGS: 212 16:23:15 -1637.236727 0.213387 BFGS: 213 16:23:16 -1637.253275 0.213210 BFGS: 214 16:23:16 -1637.269837 0.213033 BFGS: 215 16:23:17 -1637.286410 0.212856 BFGS: 216 16:23:18 -1637.302997 0.212680 BFGS: 217 16:23:18 -1637.319595 0.212504 BFGS: 218 16:23:19 -1637.336207 0.212329 BFGS: 219 16:23:20 -1637.352831 0.212154 BFGS: 220 16:23:22 -1637.369467 0.211979 BFGS: 221 16:23:24 -1637.386117 0.211805 BFGS: 222 16:23:25 -1637.402778 0.211631 BFGS: 223 16:23:26 -1637.419453 0.211457 BFGS: 224 16:23:27 -1637.436140 0.211283 BFGS: 225 16:23:28 -1637.452840 0.211110 BFGS: 226 16:23:29 -1637.469552 0.210937 BFGS: 227 16:23:31 -1637.486278 0.210765 BFGS: 228 16:23:32 -1637.503016 0.210592 BFGS: 229 16:23:34 -1637.519766 0.210420 BFGS: 230 16:23:35 -1637.536530 0.210248 BFGS: 231 16:23:36 -1637.553306 0.210077 BFGS: 232 16:23:37 -1637.570095 0.209905 BFGS: 233 16:23:38 -1637.586897 0.209734 BFGS: 234 16:23:40 -1637.603712 0.209563 BFGS: 235 16:23:41 -1637.620539 0.209393 BFGS: 236 16:23:42 -1637.637380 0.209222 BFGS: 237 16:23:45 -1637.654233 0.209052 BFGS: 238 16:23:47 -1637.671100 0.208882 BFGS: 239 16:23:48 -1637.687979 0.208712 BFGS: 240 16:23:50 -1637.704872 0.208542 BFGS: 241 16:23:51 -1637.721777 0.208373 BFGS: 242 16:23:53 -1637.738695 0.208203 BFGS: 243 16:23:54 -1637.755627 0.208034 BFGS: 244 16:23:57 -1637.772572 0.207865 BFGS: 245 16:23:58 -1637.789529 0.207696 BFGS: 246 16:24:00 -1637.806501 0.207527 BFGS: 247 16:24:03 -1637.823485 0.207358 BFGS: 248 16:24:05 -1637.840482 0.207190 BFGS: 249 16:24:06 -1637.857493 0.207021 BFGS: 250 16:24:10 -1637.874517 0.206853 BFGS: 251 16:24:11 -1637.891555 0.206684 BFGS: 252 16:24:12 -1637.908605 0.206516 BFGS: 253 16:24:13 -1637.925670 0.206348 BFGS: 254 16:24:14 -1637.942748 0.206180 BFGS: 255 16:24:15 -1637.959839 0.206011 BFGS: 256 16:24:17 -1637.976944 0.205843 BFGS: 257 16:24:20 -1637.994062 0.205675 BFGS: 258 16:24:23 -1638.011194 0.205507 BFGS: 259 16:24:25 -1638.028340 0.205339 BFGS: 260 16:24:26 -1638.045499 0.205171 BFGS: 261 16:24:29 -1638.062673 0.205003 BFGS: 262 16:24:30 -1638.079860 0.204835 BFGS: 263 16:24:32 -1638.097061 0.204667 BFGS: 264 16:24:35 -1638.114276 0.204499 BFGS: 265 16:24:38 -1638.131505 0.204331 BFGS: 266 16:24:41 -1638.148748 0.204163 BFGS: 267 16:24:44 -1638.166005 0.203995 BFGS: 268 16:24:46 -1638.183276 0.203826 BFGS: 269 16:24:47 -1638.200561 0.203658 BFGS: 270 16:24:49 -1638.217861 0.203490 BFGS: 271 16:24:51 -1638.235174 0.203321 BFGS: 272 16:24:54 -1638.252503 0.203152 BFGS: 273 16:24:58 -1638.269845 0.202984 BFGS: 274 16:25:01 -1638.287202 0.202815 BFGS: 275 16:25:02 -1638.304574 0.202646 BFGS: 276 16:25:05 -1638.321960 0.202477 BFGS: 277 16:25:06 -1638.339361 0.202308 BFGS: 278 16:25:09 -1638.356777 0.202138 BFGS: 279 16:25:11 -1638.374207 0.201969 BFGS: 280 16:25:13 -1638.391652 0.201799 BFGS: 281 16:25:14 -1638.409112 0.201629 BFGS: 282 16:25:16 -1638.426588 0.201459 BFGS: 283 16:25:18 -1638.444078 0.201289 BFGS: 284 16:25:20 -1638.461583 0.201119 BFGS: 285 16:25:21 -1638.479104 0.200948 BFGS: 286 16:25:22 -1638.496639 0.200777 BFGS: 287 16:25:24 -1638.514191 0.200606 BFGS: 288 16:25:26 -1638.531757 0.200435 BFGS: 289 16:25:27 -1638.549339 0.200263 BFGS: 290 16:25:29 -1638.566937 0.200091 BFGS: 291 16:25:30 -1638.584550 0.199919 BFGS: 292 16:25:32 -1638.602179 0.199747 BFGS: 293 16:25:34 -1638.619824 0.199574 BFGS: 294 16:25:35 -1638.637485 0.199401 BFGS: 295 16:25:37 -1638.655162 0.199228 BFGS: 296 16:25:39 -1638.672854 0.199055 BFGS: 297 16:25:41 -1638.690563 0.198881 BFGS: 298 16:25:44 -1638.708289 0.198707 BFGS: 299 16:25:45 -1638.726030 0.198533 BFGS: 300 16:25:47 -1638.743788 0.198358 BFGS: 301 16:25:48 -1638.761562 0.198183 BFGS: 302 16:25:49 -1638.779354 0.198007 BFGS: 303 16:25:51 -1638.797161 0.197832 BFGS: 304 16:25:52 -1638.814986 0.197656 BFGS: 305 16:25:54 -1638.832827 0.197479 BFGS: 306 16:25:55 -1638.850686 0.197302 BFGS: 307 16:25:57 -1638.868561 0.197125 BFGS: 308 16:25:58 -1638.886454 0.196947 BFGS: 309 16:25:59 -1638.904363 0.196769 BFGS: 310 16:26:01 -1638.922291 0.196591 BFGS: 311 16:26:03 -1638.940235 0.196412 BFGS: 312 16:26:04 -1638.958198 0.196233 BFGS: 313 16:26:05 -1638.976178 0.196053 BFGS: 314 16:26:06 -1638.994176 0.195873 BFGS: 315 16:26:07 -1639.012191 0.195693 BFGS: 316 16:26:08 -1639.030225 0.195512 BFGS: 317 16:26:10 -1639.048277 0.195330 BFGS: 318 16:26:11 -1639.066347 0.195148 BFGS: 319 16:26:13 -1639.084435 0.194966 BFGS: 320 16:26:14 -1639.102542 0.194783 BFGS: 321 16:26:15 -1639.120668 0.194600 BFGS: 322 16:26:17 -1639.138812 0.194416 BFGS: 323 16:26:19 -1639.156975 0.194232 BFGS: 324 16:26:20 -1639.175157 0.194047 BFGS: 325 16:26:22 -1639.193358 0.193862 BFGS: 326 16:26:23 -1639.211578 0.193676 BFGS: 327 16:26:25 -1639.229817 0.193490 BFGS: 328 16:26:27 -1639.248076 0.193304 BFGS: 329 16:26:30 -1639.266354 0.193116 BFGS: 330 16:26:32 -1639.284652 0.192929 BFGS: 331 16:26:34 -1639.302970 0.192740 BFGS: 332 16:26:35 -1639.321308 0.192552 BFGS: 333 16:26:37 -1639.339665 0.192362 BFGS: 334 16:26:38 -1639.358043 0.192172 BFGS: 335 16:26:40 -1639.376442 0.191982 BFGS: 336 16:26:41 -1639.394860 0.191791 BFGS: 337 16:26:43 -1639.413300 0.191600 BFGS: 338 16:26:44 -1639.431760 0.191408 BFGS: 339 16:26:46 -1639.450241 0.191215 BFGS: 340 16:26:47 -1639.468742 0.191022 BFGS: 341 16:26:49 -1639.487265 0.190828 BFGS: 342 16:26:51 -1639.505810 0.190634 BFGS: 343 16:26:52 -1639.524375 0.190439 BFGS: 344 16:26:54 -1639.542963 0.190244 BFGS: 345 16:26:56 -1639.561572 0.190048 BFGS: 346 16:26:58 -1639.580202 0.189851 BFGS: 347 16:27:00 -1639.598855 0.189654 BFGS: 348 16:27:01 -1639.617530 0.189457 BFGS: 349 16:27:04 -1639.636227 0.189259 BFGS: 350 16:27:05 -1639.654947 0.189060 BFGS: 351 16:27:06 -1639.673689 0.188861 BFGS: 352 16:27:08 -1639.692454 0.188661 BFGS: 353 16:27:12 -1639.711242 0.188460 BFGS: 354 16:27:14 -1639.730053 0.188259 BFGS: 355 16:27:16 -1639.748887 0.188057 BFGS: 356 16:27:18 -1639.767744 0.187855 BFGS: 357 16:27:20 -1639.786625 0.187653 BFGS: 358 16:27:21 -1639.805530 0.187449 BFGS: 359 16:27:23 -1639.824458 0.187245 BFGS: 360 16:27:25 -1639.843410 0.187041 BFGS: 361 16:27:27 -1639.862387 0.186836 BFGS: 362 16:27:28 -1639.881388 0.186630 BFGS: 363 16:27:30 -1639.900413 0.186424 BFGS: 364 16:27:31 -1639.919463 0.186218 BFGS: 365 16:27:32 -1639.938537 0.186010 BFGS: 366 16:27:33 -1639.957637 0.185803 BFGS: 367 16:27:34 -1639.976762 0.185594 BFGS: 368 16:27:36 -1639.995912 0.185386 BFGS: 369 16:27:37 -1640.015087 0.185176 BFGS: 370 16:27:38 -1640.034288 0.184966 BFGS: 371 16:27:40 -1640.053515 0.184756 BFGS: 372 16:27:41 -1640.072768 0.184545 BFGS: 373 16:27:42 -1640.092046 0.184334 BFGS: 374 16:27:43 -1640.111352 0.184122 BFGS: 375 16:27:44 -1640.130683 0.183909 BFGS: 376 16:27:46 -1640.150041 0.183696 BFGS: 377 16:27:49 -1640.169426 0.183483 BFGS: 378 16:27:50 -1640.188838 0.183269 BFGS: 379 16:27:52 -1640.208277 0.183055 BFGS: 380 16:27:53 -1640.227744 0.182840 BFGS: 381 16:27:56 -1640.247237 0.182625 BFGS: 382 16:27:58 -1640.266759 0.182410 BFGS: 383 16:28:00 -1640.286308 0.182193 BFGS: 384 16:28:02 -1640.305885 0.181977 BFGS: 385 16:28:04 -1640.325491 0.181760 BFGS: 386 16:28:06 -1640.345124 0.181543 BFGS: 387 16:28:08 -1640.364786 0.181326 BFGS: 388 16:28:10 -1640.384477 0.181108 BFGS: 389 16:28:13 -1640.404197 0.180889 BFGS: 390 16:28:16 -1640.423945 0.180671 BFGS: 391 16:28:19 -1640.443723 0.180452 BFGS: 392 16:28:21 -1640.463530 0.180233 BFGS: 393 16:28:23 -1640.483367 0.180013 BFGS: 394 16:28:26 -1640.503233 0.179793 BFGS: 395 16:28:27 -1640.523129 0.179573 BFGS: 396 16:28:28 -1640.543056 0.179353 BFGS: 397 16:28:30 -1640.563012 0.179133 BFGS: 398 16:28:32 -1640.582999 0.178912 BFGS: 399 16:28:34 -1640.603016 0.178691 BFGS: 400 16:28:35 -1640.623064 0.178470 BFGS: 401 16:28:38 -1640.643142 0.178249 BFGS: 402 16:28:40 -1640.663252 0.178027 BFGS: 403 16:28:43 -1640.683393 0.177806 BFGS: 404 16:28:45 -1640.703565 0.177585 BFGS: 405 16:28:47 -1640.723769 0.177363 BFGS: 406 16:28:49 -1640.744004 0.177141 BFGS: 407 16:28:50 -1640.764271 0.176920 BFGS: 408 16:28:51 -1640.784570 0.176698 BFGS: 409 16:28:53 -1640.804901 0.176477 BFGS: 410 16:28:54 -1640.825265 0.176255 BFGS: 411 16:28:56 -1640.845661 0.176034 BFGS: 412 16:28:58 -1640.866089 0.175812 BFGS: 413 16:28:59 -1640.886550 0.175591 BFGS: 414 16:29:02 -1640.907044 0.175370 BFGS: 415 16:29:03 -1640.927571 0.175150 BFGS: 416 16:29:05 -1640.948131 0.174929 BFGS: 417 16:29:07 -1640.968725 0.174709 BFGS: 418 16:29:08 -1640.989351 0.174489 BFGS: 419 16:29:10 -1641.010012 0.174269 BFGS: 420 16:29:11 -1641.030705 0.174050 BFGS: 421 16:29:13 -1641.051433 0.173831 BFGS: 422 16:29:14 -1641.072195 0.173612 BFGS: 423 16:29:16 -1641.092990 0.173394 BFGS: 424 16:29:17 -1641.113820 0.173177 BFGS: 425 16:29:19 -1641.134684 0.172960 BFGS: 426 16:29:20 -1641.155582 0.172744 BFGS: 427 16:29:22 -1641.176515 0.172528 BFGS: 428 16:29:24 -1641.197482 0.172313 BFGS: 429 16:29:26 -1641.218484 0.172098 BFGS: 430 16:29:28 -1641.239521 0.171884 BFGS: 431 16:29:29 -1641.260592 0.171671 BFGS: 432 16:29:30 -1641.281698 0.171459 BFGS: 433 16:29:33 -1641.302840 0.171248 BFGS: 434 16:29:34 -1641.324016 0.171038 BFGS: 435 16:29:36 -1641.345228 0.170828 BFGS: 436 16:29:37 -1641.366474 0.170620 BFGS: 437 16:29:39 -1641.387756 0.170412 BFGS: 438 16:29:41 -1641.409074 0.170206 BFGS: 439 16:29:42 -1641.430426 0.170001 BFGS: 440 16:29:44 -1641.451814 0.169797 BFGS: 441 16:29:45 -1641.473238 0.169594 BFGS: 442 16:29:47 -1641.494696 0.169393 BFGS: 443 16:29:49 -1641.516191 0.169193 BFGS: 444 16:29:51 -1641.537720 0.168994 BFGS: 445 16:29:52 -1641.559285 0.168797 BFGS: 446 16:29:55 -1641.580886 0.168602 BFGS: 447 16:29:57 -1641.602522 0.168408 BFGS: 448 16:29:59 -1641.624193 0.168215 BFGS: 449 16:30:01 -1641.645900 0.168025 BFGS: 450 16:30:03 -1641.667642 0.167836 BFGS: 451 16:30:05 -1641.689419 0.167649 BFGS: 452 16:30:07 -1641.711232 0.167464 BFGS: 453 16:30:10 -1641.733080 0.167281 BFGS: 454 16:30:12 -1641.754962 0.167100 BFGS: 455 16:30:15 -1641.776880 0.166921 BFGS: 456 16:30:18 -1641.798833 0.166744 BFGS: 457 16:30:20 -1641.820820 0.166569 BFGS: 458 16:30:23 -1641.842843 0.166397 BFGS: 459 16:30:25 -1641.864899 0.166228 BFGS: 460 16:30:26 -1641.886990 0.166060 BFGS: 461 16:30:27 -1641.909116 0.165896 BFGS: 462 16:30:29 -1641.931275 0.165734 BFGS: 463 16:30:30 -1641.953468 0.165574 BFGS: 464 16:30:32 -1641.975695 0.165418 BFGS: 465 16:30:33 -1641.997956 0.165264 BFGS: 466 16:30:34 -1642.020249 0.165114 BFGS: 467 16:30:35 -1642.042576 0.164966 BFGS: 468 16:30:36 -1642.064936 0.164822 BFGS: 469 16:30:38 -1642.087328 0.164681 BFGS: 470 16:30:39 -1642.109752 0.164544 BFGS: 471 16:30:40 -1642.132208 0.164409 BFGS: 472 16:30:42 -1642.154695 0.164279 BFGS: 473 16:30:44 -1642.177214 0.164152 BFGS: 474 16:30:46 -1642.199764 0.164029 BFGS: 475 16:30:48 -1642.222344 0.163910 BFGS: 476 16:30:50 -1642.244955 0.163794 BFGS: 477 16:30:51 -1642.267595 0.163683 BFGS: 478 16:30:54 -1642.290264 0.163577 BFGS: 479 16:30:57 -1642.312962 0.163474 BFGS: 480 16:31:00 -1642.335689 0.163376 BFGS: 481 16:31:03 -1642.358443 0.163283 BFGS: 482 16:31:06 -1642.381225 0.163194 BFGS: 483 16:31:09 -1642.404034 0.163110 BFGS: 484 16:31:11 -1642.426869 0.163031 BFGS: 485 16:31:13 -1642.449730 0.162957 BFGS: 486 16:31:14 -1642.472615 0.162889 BFGS: 487 16:31:17 -1642.495525 0.162826 BFGS: 488 16:31:18 -1642.518459 0.162768 BFGS: 489 16:31:20 -1642.541416 0.162716 BFGS: 490 16:31:21 -1642.564396 0.162670 BFGS: 491 16:31:23 -1642.587397 0.162630 BFGS: 492 16:31:24 -1642.610419 0.162596 BFGS: 493 16:31:25 -1642.633461 0.162568 BFGS: 494 16:31:26 -1642.656522 0.162547 BFGS: 495 16:31:27 -1642.679602 0.162533 BFGS: 496 16:31:29 -1642.702699 0.162525 BFGS: 497 16:31:30 -1642.725812 0.162525 BFGS: 498 16:31:32 -1642.748942 0.162531 BFGS: 499 16:31:34 -1642.772086 0.162545 BFGS: 500 16:31:36 -1642.795243 0.162567 BFGS: 501 16:31:38 -1642.818413 0.162596 BFGS: 502 16:31:40 -1642.841595 0.162633 BFGS: 503 16:31:42 -1642.864787 0.162679 BFGS: 504 16:31:44 -1642.887988 0.162733 BFGS: 505 16:31:46 -1642.911198 0.162795 BFGS: 506 16:31:47 -1642.934415 0.162863 BFGS: 507 16:31:48 -1642.957641 0.162930 BFGS: 508 16:31:49 -1642.980875 0.162993 BFGS: 509 16:31:51 -1643.004119 0.163053 BFGS: 510 16:31:54 -1643.027370 0.163107 BFGS: 511 16:31:55 -1643.050628 0.163156 BFGS: 512 16:31:57 -1643.073893 0.163199 BFGS: 513 16:31:58 -1643.097163 0.163235 BFGS: 514 16:32:00 -1643.120437 0.163264 BFGS: 515 16:32:01 -1643.143715 0.163285 BFGS: 516 16:32:02 -1643.166996 0.163299 BFGS: 517 16:32:03 -1643.190277 0.163303 BFGS: 518 16:32:04 -1643.213559 0.163299 BFGS: 519 16:32:05 -1643.236839 0.163285 BFGS: 520 16:32:07 -1643.260117 0.163261 BFGS: 521 16:32:08 -1643.283391 0.163227 BFGS: 522 16:32:10 -1643.306660 0.163182 BFGS: 523 16:32:11 -1643.329923 0.163126 BFGS: 524 16:32:13 -1643.353176 0.163058 BFGS: 525 16:32:14 -1643.376420 0.162978 BFGS: 526 16:32:15 -1643.399653 0.162886 BFGS: 527 16:32:16 -1643.422872 0.162781 BFGS: 528 16:32:18 -1643.446077 0.162662 BFGS: 529 16:32:19 -1643.469265 0.162531 BFGS: 530 16:32:20 -1643.492434 0.162385 BFGS: 531 16:32:22 -1643.515582 0.162224 BFGS: 532 16:32:23 -1643.538709 0.162049 BFGS: 533 16:32:24 -1643.561810 0.161858 BFGS: 534 16:32:26 -1643.584886 0.161652 BFGS: 535 16:32:27 -1643.607932 0.161430 BFGS: 536 16:32:29 -1643.630948 0.161191 BFGS: 537 16:32:31 -1643.653930 0.160935 BFGS: 538 16:32:32 -1643.676877 0.160662 BFGS: 539 16:32:33 -1643.699787 0.160371 BFGS: 540 16:32:36 -1643.722656 0.160061 BFGS: 541 16:32:37 -1643.745482 0.159733 BFGS: 542 16:32:38 -1643.768263 0.159386 BFGS: 543 16:32:40 -1643.790997 0.159019 BFGS: 544 16:32:42 -1643.813679 0.158633 BFGS: 545 16:32:44 -1643.836309 0.158225 BFGS: 546 16:32:46 -1643.858882 0.157797 BFGS: 547 16:32:48 -1643.881397 0.157348 BFGS: 548 16:32:50 -1643.903849 0.156876 BFGS: 549 16:32:51 -1643.926237 0.156382 BFGS: 550 16:32:53 -1643.948556 0.155865 BFGS: 551 16:32:54 -1643.970805 0.155325 BFGS: 552 16:32:56 -1643.992979 0.154762 BFGS: 553 16:32:57 -1644.015076 0.154173 BFGS: 554 16:32:58 -1644.037091 0.153560 BFGS: 555 16:32:59 -1644.059022 0.152922 BFGS: 556 16:33:00 -1644.080866 0.152258 BFGS: 557 16:33:01 -1644.102618 0.151568 BFGS: 558 16:33:03 -1644.124274 0.150851 BFGS: 559 16:33:05 -1644.145832 0.150107 BFGS: 560 16:33:06 -1644.167287 0.149335 BFGS: 561 16:33:07 -1644.188635 0.148534 BFGS: 562 16:33:09 -1644.209873 0.147705 BFGS: 563 16:33:11 -1644.230997 0.146846 BFGS: 564 16:33:12 -1644.252001 0.145958 BFGS: 565 16:33:14 -1644.272883 0.145039 BFGS: 566 16:33:15 -1644.293637 0.144089 BFGS: 567 16:33:18 -1644.314260 0.143107 BFGS: 568 16:33:19 -1644.334746 0.142094 BFGS: 569 16:33:20 -1644.355092 0.141047 BFGS: 570 16:33:21 -1644.375292 0.139968 BFGS: 571 16:33:22 -1644.395343 0.138855 BFGS: 572 16:33:24 -1644.415238 0.137707 BFGS: 573 16:33:25 -1644.434973 0.136525 BFGS: 574 16:33:26 -1644.454544 0.135307 BFGS: 575 16:33:28 -1644.473944 0.134054 BFGS: 576 16:33:29 -1644.493170 0.132764 BFGS: 577 16:33:30 -1644.512215 0.131437 BFGS: 578 16:33:32 -1644.531073 0.130072 BFGS: 579 16:33:34 -1644.549741 0.128669 BFGS: 580 16:33:35 -1644.568212 0.127228 BFGS: 581 16:33:37 -1644.586479 0.125747 BFGS: 582 16:33:37 -1644.604539 0.124227 BFGS: 583 16:33:38 -1644.622384 0.122666 BFGS: 584 16:33:39 -1644.640008 0.121064 BFGS: 585 16:33:40 -1644.657406 0.119421 BFGS: 586 16:33:40 -1644.674572 0.117735 BFGS: 587 16:33:41 -1644.691498 0.116007 BFGS: 588 16:33:42 -1644.708179 0.114236 BFGS: 589 16:33:43 -1644.724608 0.112421 BFGS: 590 16:33:44 -1644.740779 0.110562 BFGS: 591 16:33:45 -1644.756684 0.108657 BFGS: 592 16:33:47 -1644.772317 0.106706 BFGS: 593 16:33:48 -1644.787670 0.104709 BFGS: 594 16:33:49 -1644.802738 0.102666 BFGS: 595 16:33:50 -1644.817511 0.100574 BFGS: 596 16:33:53 -1644.831984 0.098435 BFGS: 597 16:33:56 -1644.846148 0.096247 BFGS: 598 16:33:57 -1644.859997 0.094009 BFGS: 599 16:33:58 -1644.873521 0.091722 BFGS: 600 16:33:59 -1644.886714 0.089383 BFGS: 601 16:34:00 -1644.899568 0.086994 BFGS: 602 16:34:03 -1644.912074 0.084553 BFGS: 603 16:34:04 -1644.924223 0.082058 BFGS: 604 16:34:05 -1644.936009 0.079511 BFGS: 605 16:34:07 -1644.947421 0.076909 BFGS: 606 16:34:08 -1644.958452 0.074252 BFGS: 607 16:34:10 -1644.969092 0.071540 BFGS: 608 16:34:13 -1644.979333 0.068770 BFGS: 609 16:34:15 -1644.989164 0.065942 BFGS: 610 16:34:17 -1644.998578 0.063055 BFGS: 611 16:34:19 -1645.007563 0.060108 BFGS: 612 16:34:23 -1645.016111 0.057101 BFGS: 613 16:34:25 -1645.024210 0.054031 BFGS: 614 16:34:27 -1645.031852 0.050898 BFGS: 615 16:34:29 -1645.039025 0.047701 BFGS: 616 16:34:31 -1645.045718 0.044436 BFGS: 617 16:34:33 -1645.051920 0.041103 BFGS: 618 16:34:35 -1645.057620 0.037700 BFGS: 619 16:34:37 -1645.062806 0.034223 BFGS: 620 16:34:38 -1645.067465 0.030670 BFGS: 621 16:34:40 -1645.071584 0.027036 BFGS: 622 16:34:43 -1645.075149 0.023318 BFGS: 623 16:34:44 -1645.078146 0.019510 BFGS: 624 16:34:46 -1645.080559 0.015609 BFGS: 625 16:34:47 -1645.082369 0.011707 BFGS: 626 16:34:48 -1645.083556 0.009594 BFGS: 627 16:34:49 -1645.084094 0.006870 BFGS: 628 16:34:50 -1645.084153 0.005607 BFGS: 629 16:34:51 -1645.084229 0.003485 BFGS: 630 16:34:52 -1645.084307 0.001679 BFGS: 631 16:34:54 -1645.084338 0.001254 BFGS: 632 16:34:55 -1645.084344 0.001067 BFGS: 633 16:34:57 -1645.084346 0.000947 BFGS: 634 16:34:58 -1645.084349 0.000661 BFGS: 635 16:35:00 -1645.084351 0.000296 BFGS: 636 16:35:03 -1645.084351 0.000095 BFGS: 637 16:35:05 -1645.084351 0.000032 BFGS: 638 16:35:07 -1645.084351 0.000013 BFGS: 639 16:35:08 -1645.084351 0.000005 BFGS: 640 16:35:10 -1645.084351 0.000001 BFGS: 641 16:35:12 -1645.084351 0.000000 BFGS: 642 16:35:14 -1645.084351 0.000000 BFGS: 643 16:35:15 -1645.084351 0.000000 BFGS: 644 16:35:18 -1645.084351 0.000000 BFGS: 645 16:35:20 -1645.084351 0.000000 Minimization converged after 645 steps. Maximum force component: 8.360308753156228e-09 eV/Angstrom Maximum stress component: 3.5651672190477694e-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 5.16592465e-02 7.34867265e-01] [0.00000000e+00 9.48340754e-01 7.34867265e-01] [2.73848764e-35 5.16592465e-02 2.65132735e-01] [3.07394824e-35 9.48340754e-01 2.65132735e-01] [7.34867265e-01 1.00000000e+00 5.16592465e-02] [7.34867265e-01 1.00000000e+00 9.48340754e-01] [2.65132735e-01 1.00000000e+00 5.16592465e-02] [2.65132735e-01 1.00000000e+00 9.48340754e-01] [5.16592465e-02 7.34867265e-01 0.00000000e+00] [9.48340754e-01 7.34867265e-01 0.00000000e+00] [5.16592465e-02 2.65132735e-01 2.68588817e-35] [9.48340754e-01 2.65132735e-01 3.00271113e-35] [0.00000000e+00 5.51659246e-01 2.34867265e-01] 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[9.30413636e-02 6.09368374e-01 2.65872680e-01] [9.30413636e-02 3.90631626e-01 7.34127320e-01] [9.06958636e-01 3.90631626e-01 2.65872680e-01] [9.06958636e-01 6.09368374e-01 7.34127320e-01] [2.65872680e-01 5.93041364e-01 1.09368374e-01] [7.34127320e-01 5.93041364e-01 8.90631626e-01] [2.65872680e-01 4.06958636e-01 8.90631626e-01] [7.34127320e-01 4.06958636e-01 1.09368374e-01] [1.09368374e-01 2.65872680e-01 5.93041364e-01] [8.90631626e-01 7.34127320e-01 5.93041364e-01] [8.90631626e-01 2.65872680e-01 4.06958636e-01] [1.09368374e-01 7.34127320e-01 4.06958636e-01] [9.30413636e-02 1.09368374e-01 7.65872680e-01] [9.30413636e-02 8.90631626e-01 2.34127320e-01] [9.06958636e-01 8.90631626e-01 7.65872680e-01] [9.06958636e-01 1.09368374e-01 2.34127320e-01] [2.65872680e-01 9.30413636e-02 6.09368374e-01] [7.34127320e-01 9.30413636e-02 3.90631626e-01] [2.65872680e-01 9.06958636e-01 3.90631626e-01] [7.34127320e-01 9.06958636e-01 6.09368374e-01] [3.90631626e-01 2.34127320e-01 4.06958636e-01] 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[5.60737798e-01 2.94583691e-01 8.16799979e-01] [1.83200021e-01 9.39262202e-01 7.94583691e-01] [8.16799979e-01 9.39262202e-01 2.05416309e-01] [1.83200021e-01 6.07377976e-02 2.05416309e-01] [8.16799979e-01 6.07377976e-02 7.94583691e-01] [7.94583691e-01 1.83200021e-01 9.39262202e-01] [2.05416309e-01 8.16799979e-01 9.39262202e-01] [2.05416309e-01 1.83200021e-01 6.07377976e-02] [7.94583691e-01 8.16799979e-01 6.07377976e-02] [4.39262202e-01 7.94583691e-01 6.83200021e-01] [4.39262202e-01 2.05416309e-01 3.16799979e-01] [5.60737798e-01 2.05416309e-01 6.83200021e-01] [5.60737798e-01 7.94583691e-01 3.16799979e-01] [1.83200021e-01 4.39262202e-01 2.94583691e-01] [8.16799979e-01 4.39262202e-01 7.05416309e-01] [1.83200021e-01 5.60737798e-01 7.05416309e-01] [8.16799979e-01 5.60737798e-01 2.94583691e-01]] cellpar = Cell([[12.990079233325739, 2.2831347987759825e-38, 0.0], [2.6907079089499087e-38, 12.990079233325739, 0.0], [0.0, 0.0, 12.990079233325739]]) forces = [[ 4.26973569e-31 -7.80392324e-09 -2.29707121e-09] [-4.26973569e-31 7.80392324e-09 -2.29707121e-09] [-1.61647036e-47 -7.80392324e-09 2.29707121e-09] [ 1.61647036e-47 7.80392324e-09 2.29707121e-09] [-2.29707121e-09 4.26973569e-31 -7.80392324e-09] [-2.29707121e-09 -4.26973569e-31 7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 -7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 7.80392324e-09] [-7.80392324e-09 -2.29707121e-09 4.26973569e-31] [ 7.80392324e-09 -2.29707121e-09 -4.26973569e-31] [-7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 4.26973569e-31 -7.80392324e-09 -2.29707121e-09] [-4.26973569e-31 7.80392324e-09 -2.29707121e-09] [-1.61647036e-47 -7.80392324e-09 2.29707121e-09] [ 1.61647036e-47 7.80392324e-09 2.29707121e-09] [-2.29707121e-09 4.26973569e-31 -7.80392324e-09] [-2.29707121e-09 -4.26973569e-31 7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 -7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 7.80392324e-09] [-7.80392324e-09 -2.29707121e-09 4.26973569e-31] [ 7.80392324e-09 -2.29707121e-09 -4.26973569e-31] [-7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 4.26973569e-31 -7.80392324e-09 -2.29707121e-09] [-4.26973569e-31 7.80392324e-09 -2.29707121e-09] [-1.61647036e-47 -7.80392324e-09 2.29707121e-09] [ 1.61647036e-47 7.80392324e-09 2.29707121e-09] [-2.29707121e-09 4.26973569e-31 -7.80392324e-09] [-2.29707121e-09 -4.26973569e-31 7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 -7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 7.80392324e-09] [-7.80392324e-09 -2.29707121e-09 4.26973569e-31] [ 7.80392324e-09 -2.29707121e-09 -4.26973569e-31] [-7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 4.26973569e-31 -7.80392324e-09 -2.29707121e-09] [-4.26973569e-31 7.80392324e-09 -2.29707121e-09] [-1.61647036e-47 -7.80392324e-09 2.29707121e-09] [ 1.61647036e-47 7.80392324e-09 2.29707121e-09] [-2.29707121e-09 4.26973569e-31 -7.80392324e-09] [-2.29707121e-09 -4.26973569e-31 7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 -7.80392324e-09] [ 2.29707121e-09 4.03732966e-48 7.80392324e-09] [-7.80392324e-09 -2.29707121e-09 4.26973569e-31] [ 7.80392324e-09 -2.29707121e-09 -4.26973569e-31] [-7.80392324e-09 2.29707121e-09 0.00000000e+00] [ 7.80392324e-09 2.29707121e-09 0.00000000e+00] [-8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 8.36030875e-09 2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [ 2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 8.36030875e-09] [-2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 8.36030875e-09 2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [ 2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 8.36030875e-09] [-2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 8.36030875e-09 2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [ 2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 8.36030875e-09] [-2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 8.36030875e-09 2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [ 2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 8.36030875e-09] [-2.63096312e-09 1.76401491e-09 -8.36030875e-09] [ 8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [-1.76401491e-09 8.36030875e-09 2.63096312e-09] [-2.63096312e-09 1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [ 2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [-1.76401491e-09 8.36030875e-09 2.63096312e-09] [-2.63096312e-09 1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [ 2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [-1.76401491e-09 8.36030875e-09 2.63096312e-09] [-2.63096312e-09 1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [ 2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 8.36030875e-09 -2.63096312e-09 1.76401491e-09] [-8.36030875e-09 2.63096312e-09 1.76401491e-09] [-8.36030875e-09 -2.63096312e-09 -1.76401491e-09] [ 8.36030875e-09 2.63096312e-09 -1.76401491e-09] [ 1.76401491e-09 8.36030875e-09 -2.63096312e-09] [ 1.76401491e-09 -8.36030875e-09 2.63096312e-09] [-1.76401491e-09 -8.36030875e-09 -2.63096312e-09] [-1.76401491e-09 8.36030875e-09 2.63096312e-09] [-2.63096312e-09 1.76401491e-09 8.36030875e-09] [ 2.63096312e-09 1.76401491e-09 -8.36030875e-09] [-2.63096312e-09 -1.76401491e-09 -8.36030875e-09] [ 2.63096312e-09 -1.76401491e-09 8.36030875e-09] [ 5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 3.97605313e-09] [-3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 2.26628152e-09] [-2.26628152e-09 -3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 -5.96684964e-09] [ 2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 3.97605313e-09] [-3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 2.26628152e-09] [-2.26628152e-09 -3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 -5.96684964e-09] [ 2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 3.97605313e-09] [-3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 2.26628152e-09] [-2.26628152e-09 -3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 -5.96684964e-09] [ 2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 3.97605313e-09] [-3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 2.26628152e-09] [-2.26628152e-09 -3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 -5.96684964e-09] [ 2.26628152e-09 3.97605313e-09 5.96684964e-09] [-5.96684964e-09 2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [ 3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 5.96684964e-09 2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 2.26628152e-09 3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 5.96684964e-09] [-2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-5.96684964e-09 2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [ 3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 5.96684964e-09 2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 2.26628152e-09 3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 5.96684964e-09] [-2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-5.96684964e-09 2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [ 3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 5.96684964e-09 2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 2.26628152e-09 3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 5.96684964e-09] [-2.26628152e-09 -3.97605313e-09 -5.96684964e-09] [-5.96684964e-09 2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 -2.26628152e-09 3.97605313e-09] [ 5.96684964e-09 2.26628152e-09 -3.97605313e-09] [-5.96684964e-09 -2.26628152e-09 -3.97605313e-09] [ 3.97605313e-09 -5.96684964e-09 2.26628152e-09] [ 3.97605313e-09 5.96684964e-09 -2.26628152e-09] [-3.97605313e-09 5.96684964e-09 2.26628152e-09] [-3.97605313e-09 -5.96684964e-09 -2.26628152e-09] [ 2.26628152e-09 3.97605313e-09 -5.96684964e-09] [-2.26628152e-09 3.97605313e-09 5.96684964e-09] [ 2.26628152e-09 -3.97605313e-09 5.96684964e-09] [-2.26628152e-09 -3.97605313e-09 -5.96684964e-09]] stress = [ 3.56516722e-11 3.56516722e-11 3.56516722e-11 0.00000000e+00 0.00000000e+00 -1.10356323e-64] energy per atom = -6.854518129453847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0