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_2009_FeTiC__MO_110119204723_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 17:06:22 -1629.764945 1.683122 BFGS: 1 17:06:23 -1633.772192 0.394440 BFGS: 2 17:06:25 -1633.976311 0.196221 BFGS: 3 17:06:28 -1634.082931 0.164542 BFGS: 4 17:06:30 -1634.219516 0.240381 BFGS: 5 17:06:31 -1634.264652 0.108734 BFGS: 6 17:06:33 -1634.277149 0.086529 BFGS: 7 17:06:35 -1634.279670 0.087328 BFGS: 8 17:06:36 -1634.280795 0.088574 BFGS: 9 17:06:38 -1634.281802 0.090043 BFGS: 10 17:06:39 -1634.282796 0.091024 BFGS: 11 17:06:41 -1634.285509 0.092636 BFGS: 12 17:06:43 -1634.292167 0.095047 BFGS: 13 17:06:45 -1634.300472 0.099461 BFGS: 14 17:06:48 -1634.309679 0.115728 BFGS: 15 17:06:51 -1634.319586 0.127783 BFGS: 16 17:06:53 -1634.330004 0.137330 BFGS: 17 17:06:56 -1634.340803 0.145232 BFGS: 18 17:06:58 -1634.351895 0.151986 BFGS: 19 17:06:59 -1634.363220 0.157897 BFGS: 20 17:07:01 -1634.374731 0.163168 BFGS: 21 17:07:02 -1634.386397 0.167941 BFGS: 22 17:07:03 -1634.398193 0.172315 BFGS: 23 17:07:05 -1634.410097 0.176367 BFGS: 24 17:07:06 -1634.422095 0.180153 BFGS: 25 17:07:07 -1634.434173 0.183721 BFGS: 26 17:07:08 -1634.446320 0.187104 BFGS: 27 17:07:10 -1634.458528 0.190335 BFGS: 28 17:07:10 -1634.470787 0.193435 BFGS: 29 17:07:11 -1634.483091 0.196428 BFGS: 30 17:07:13 -1634.495433 0.199330 BFGS: 31 17:07:14 -1634.507807 0.202157 BFGS: 32 17:07:14 -1634.520208 0.204923 BFGS: 33 17:07:16 -1634.532631 0.207641 BFGS: 34 17:07:17 -1634.545069 0.210323 BFGS: 35 17:07:18 -1634.557519 0.212981 BFGS: 36 17:07:19 -1634.569972 0.215627 BFGS: 37 17:07:20 -1634.582382 0.218345 BFGS: 38 17:07:22 -1634.594684 0.221260 BFGS: 39 17:07:23 -1634.606784 0.224510 BFGS: 40 17:07:24 -1634.618541 0.228320 BFGS: 41 17:07:25 -1634.629708 0.233042 BFGS: 42 17:07:26 -1634.639906 0.239042 BFGS: 43 17:07:29 -1634.653023 0.237243 BFGS: 44 17:07:30 -1634.665184 0.238749 BFGS: 45 17:07:31 -1634.677519 0.240040 BFGS: 46 17:07:32 -1634.689984 0.241226 BFGS: 47 17:07:33 -1634.702548 0.242331 BFGS: 48 17:07:34 -1634.715187 0.243378 BFGS: 49 17:07:35 -1634.727883 0.244383 BFGS: 50 17:07:36 -1634.740623 0.245356 BFGS: 51 17:07:37 -1634.753391 0.246309 BFGS: 52 17:07:39 -1634.766177 0.247250 BFGS: 53 17:07:41 -1634.778967 0.248186 BFGS: 54 17:07:45 -1634.791772 0.249110 BFGS: 55 17:07:47 -1634.804599 0.250013 BFGS: 56 17:07:48 -1634.817457 0.250892 BFGS: 57 17:07:49 -1634.830352 0.251741 BFGS: 58 17:07:51 -1634.843291 0.252557 BFGS: 59 17:07:52 -1634.856279 0.253337 BFGS: 60 17:07:53 -1634.869321 0.254078 BFGS: 61 17:07:54 -1634.882422 0.254779 BFGS: 62 17:07:55 -1634.895585 0.255438 BFGS: 63 17:07:56 -1634.908812 0.256054 BFGS: 64 17:07:58 -1634.922105 0.256628 BFGS: 65 17:07:59 -1634.935466 0.257160 BFGS: 66 17:08:01 -1634.948896 0.257650 BFGS: 67 17:08:02 -1634.962394 0.258099 BFGS: 68 17:08:04 -1634.975960 0.258509 BFGS: 69 17:08:04 -1634.989595 0.258879 BFGS: 70 17:08:05 -1635.003296 0.259213 BFGS: 71 17:08:07 -1635.017063 0.259510 BFGS: 72 17:08:09 -1635.030894 0.259774 BFGS: 73 17:08:10 -1635.044787 0.260005 BFGS: 74 17:08:11 -1635.058742 0.260205 BFGS: 75 17:08:12 -1635.072756 0.260375 BFGS: 76 17:08:13 -1635.086827 0.260518 BFGS: 77 17:08:14 -1635.100953 0.260634 BFGS: 78 17:08:15 -1635.115133 0.260725 BFGS: 79 17:08:16 -1635.129365 0.260792 BFGS: 80 17:08:17 -1635.143647 0.260838 BFGS: 81 17:08:19 -1635.157977 0.260862 BFGS: 82 17:08:20 -1635.172353 0.260867 BFGS: 83 17:08:20 -1635.186774 0.260854 BFGS: 84 17:08:21 -1635.201237 0.260823 BFGS: 85 17:08:22 -1635.215743 0.260776 BFGS: 86 17:08:23 -1635.230288 0.260714 BFGS: 87 17:08:24 -1635.244871 0.260638 BFGS: 88 17:08:25 -1635.259492 0.260548 BFGS: 89 17:08:25 -1635.274148 0.260446 BFGS: 90 17:08:26 -1635.288839 0.260332 BFGS: 91 17:08:28 -1635.303563 0.260208 BFGS: 92 17:08:29 -1635.318319 0.260073 BFGS: 93 17:08:30 -1635.333107 0.259929 BFGS: 94 17:08:31 -1635.347924 0.259776 BFGS: 95 17:08:31 -1635.362771 0.259614 BFGS: 96 17:08:32 -1635.377645 0.259445 BFGS: 97 17:08:32 -1635.392547 0.259269 BFGS: 98 17:08:34 -1635.407476 0.259086 BFGS: 99 17:08:35 -1635.422430 0.258897 BFGS: 100 17:08:36 -1635.437410 0.258702 BFGS: 101 17:08:38 -1635.452413 0.258502 BFGS: 102 17:08:38 -1635.467441 0.258297 BFGS: 103 17:08:39 -1635.482491 0.258087 BFGS: 104 17:08:41 -1635.497564 0.257873 BFGS: 105 17:08:41 -1635.512659 0.257655 BFGS: 106 17:08:42 -1635.527775 0.257434 BFGS: 107 17:08:43 -1635.542913 0.257209 BFGS: 108 17:08:44 -1635.558070 0.256981 BFGS: 109 17:08:45 -1635.573248 0.256750 BFGS: 110 17:08:46 -1635.588445 0.256516 BFGS: 111 17:08:47 -1635.603662 0.256280 BFGS: 112 17:08:47 -1635.618898 0.256042 BFGS: 113 17:08:48 -1635.634152 0.255802 BFGS: 114 17:08:48 -1635.649424 0.255560 BFGS: 115 17:08:50 -1635.664714 0.255316 BFGS: 116 17:08:51 -1635.680022 0.255071 BFGS: 117 17:08:52 -1635.695347 0.254825 BFGS: 118 17:08:53 -1635.710689 0.254577 BFGS: 119 17:08:57 -1635.726048 0.254328 BFGS: 120 17:09:01 -1635.741424 0.254079 BFGS: 121 17:09:02 -1635.756816 0.253828 BFGS: 122 17:09:03 -1635.772224 0.253577 BFGS: 123 17:09:04 -1635.787648 0.253325 BFGS: 124 17:09:04 -1635.803088 0.253072 BFGS: 125 17:09:05 -1635.818544 0.252819 BFGS: 126 17:09:06 -1635.834015 0.252566 BFGS: 127 17:09:06 -1635.849502 0.252313 BFGS: 128 17:09:07 -1635.865003 0.252059 BFGS: 129 17:09:07 -1635.880520 0.251805 BFGS: 130 17:09:08 -1635.896051 0.251551 BFGS: 131 17:09:11 -1635.911597 0.251297 BFGS: 132 17:09:12 -1635.927158 0.251043 BFGS: 133 17:09:13 -1635.942734 0.250789 BFGS: 134 17:09:13 -1635.958323 0.250535 BFGS: 135 17:09:14 -1635.973927 0.250281 BFGS: 136 17:09:15 -1635.989546 0.250028 BFGS: 137 17:09:16 -1636.005178 0.249775 BFGS: 138 17:09:18 -1636.020824 0.249522 BFGS: 139 17:09:18 -1636.036485 0.249270 BFGS: 140 17:09:19 -1636.052159 0.249018 BFGS: 141 17:09:20 -1636.067847 0.248766 BFGS: 142 17:09:21 -1636.083549 0.248515 BFGS: 143 17:09:21 -1636.099264 0.248264 BFGS: 144 17:09:22 -1636.114993 0.248013 BFGS: 145 17:09:23 -1636.130735 0.247764 BFGS: 146 17:09:25 -1636.146491 0.247514 BFGS: 147 17:09:26 -1636.162260 0.247265 BFGS: 148 17:09:27 -1636.178043 0.247017 BFGS: 149 17:09:28 -1636.193839 0.246770 BFGS: 150 17:09:28 -1636.209648 0.246522 BFGS: 151 17:09:30 -1636.225470 0.246276 BFGS: 152 17:09:32 -1636.241305 0.246030 BFGS: 153 17:09:33 -1636.257154 0.245785 BFGS: 154 17:09:33 -1636.273015 0.245540 BFGS: 155 17:09:34 -1636.288890 0.245296 BFGS: 156 17:09:35 -1636.304778 0.245053 BFGS: 157 17:09:36 -1636.320678 0.244810 BFGS: 158 17:09:37 -1636.336591 0.244568 BFGS: 159 17:09:38 -1636.352518 0.244327 BFGS: 160 17:09:38 -1636.368457 0.244086 BFGS: 161 17:09:39 -1636.384408 0.243846 BFGS: 162 17:09:40 -1636.400373 0.243607 BFGS: 163 17:09:42 -1636.416351 0.243368 BFGS: 164 17:09:44 -1636.432341 0.243131 BFGS: 165 17:09:44 -1636.448343 0.242893 BFGS: 166 17:09:45 -1636.464359 0.242657 BFGS: 167 17:09:46 -1636.480387 0.242421 BFGS: 168 17:09:47 -1636.496428 0.242186 BFGS: 169 17:09:48 -1636.512481 0.241952 BFGS: 170 17:09:50 -1636.528547 0.241718 BFGS: 171 17:09:51 -1636.544625 0.241485 BFGS: 172 17:09:52 -1636.560716 0.241253 BFGS: 173 17:09:52 -1636.576820 0.241021 BFGS: 174 17:09:55 -1636.592936 0.240790 BFGS: 175 17:09:56 -1636.609064 0.240560 BFGS: 176 17:09:56 -1636.625205 0.240330 BFGS: 177 17:09:57 -1636.641358 0.240101 BFGS: 178 17:09:59 -1636.657524 0.239873 BFGS: 179 17:10:00 -1636.673702 0.239646 BFGS: 180 17:10:01 -1636.689893 0.239419 BFGS: 181 17:10:03 -1636.706096 0.239193 BFGS: 182 17:10:03 -1636.722311 0.238967 BFGS: 183 17:10:04 -1636.738539 0.238743 BFGS: 184 17:10:05 -1636.754779 0.238519 BFGS: 185 17:10:06 -1636.771032 0.238295 BFGS: 186 17:10:07 -1636.787297 0.238072 BFGS: 187 17:10:09 -1636.803574 0.237850 BFGS: 188 17:10:10 -1636.819863 0.237629 BFGS: 189 17:10:11 -1636.836165 0.237408 BFGS: 190 17:10:12 -1636.852479 0.237188 BFGS: 191 17:10:13 -1636.868806 0.236968 BFGS: 192 17:10:14 -1636.885144 0.236749 BFGS: 193 17:10:16 -1636.901495 0.236531 BFGS: 194 17:10:18 -1636.917859 0.236313 BFGS: 195 17:10:19 -1636.934234 0.236096 BFGS: 196 17:10:21 -1636.950622 0.235879 BFGS: 197 17:10:22 -1636.967022 0.235663 BFGS: 198 17:10:23 -1636.983435 0.235448 BFGS: 199 17:10:24 -1636.999860 0.235233 BFGS: 200 17:10:25 -1637.016297 0.235019 BFGS: 201 17:10:26 -1637.032746 0.234806 BFGS: 202 17:10:27 -1637.049208 0.234593 BFGS: 203 17:10:28 -1637.065681 0.234380 BFGS: 204 17:10:29 -1637.082168 0.234168 BFGS: 205 17:10:30 -1637.098666 0.233957 BFGS: 206 17:10:31 -1637.115177 0.233746 BFGS: 207 17:10:31 -1637.131700 0.233536 BFGS: 208 17:10:33 -1637.148235 0.233326 BFGS: 209 17:10:34 -1637.164783 0.233117 BFGS: 210 17:10:37 -1637.181343 0.232908 BFGS: 211 17:10:38 -1637.197915 0.232700 BFGS: 212 17:10:39 -1637.214500 0.232492 BFGS: 213 17:10:40 -1637.231097 0.232285 BFGS: 214 17:10:41 -1637.247706 0.232078 BFGS: 215 17:10:41 -1637.264328 0.231872 BFGS: 216 17:10:42 -1637.280962 0.231666 BFGS: 217 17:10:43 -1637.297609 0.231461 BFGS: 218 17:10:43 -1637.314267 0.231256 BFGS: 219 17:10:44 -1637.330939 0.231052 BFGS: 220 17:10:44 -1637.347622 0.230848 BFGS: 221 17:10:47 -1637.364319 0.230644 BFGS: 222 17:10:48 -1637.381027 0.230441 BFGS: 223 17:10:48 -1637.397748 0.230238 BFGS: 224 17:10:48 -1637.414482 0.230036 BFGS: 225 17:10:49 -1637.431228 0.229834 BFGS: 226 17:10:50 -1637.447986 0.229633 BFGS: 227 17:10:50 -1637.464757 0.229432 BFGS: 228 17:10:51 -1637.481541 0.229231 BFGS: 229 17:10:51 -1637.498337 0.229031 BFGS: 230 17:10:52 -1637.515145 0.228831 BFGS: 231 17:10:53 -1637.531967 0.228631 BFGS: 232 17:10:55 -1637.548801 0.228432 BFGS: 233 17:10:55 -1637.565647 0.228233 BFGS: 234 17:10:56 -1637.582506 0.228034 BFGS: 235 17:10:57 -1637.599378 0.227836 BFGS: 236 17:10:57 -1637.616263 0.227638 BFGS: 237 17:10:58 -1637.633160 0.227441 BFGS: 238 17:10:59 -1637.650071 0.227243 BFGS: 239 17:10:59 -1637.666994 0.227046 BFGS: 240 17:11:00 -1637.683929 0.226850 BFGS: 241 17:11:01 -1637.700878 0.226653 BFGS: 242 17:11:02 -1637.717840 0.226457 BFGS: 243 17:11:02 -1637.734814 0.226261 BFGS: 244 17:11:03 -1637.751802 0.226066 BFGS: 245 17:11:04 -1637.768802 0.225870 BFGS: 246 17:11:04 -1637.785816 0.225675 BFGS: 247 17:11:05 -1637.802842 0.225480 BFGS: 248 17:11:06 -1637.819882 0.225285 BFGS: 249 17:11:07 -1637.836934 0.225091 BFGS: 250 17:11:08 -1637.854000 0.224897 BFGS: 251 17:11:08 -1637.871079 0.224702 BFGS: 252 17:11:09 -1637.888171 0.224509 BFGS: 253 17:11:09 -1637.905277 0.224315 BFGS: 254 17:11:10 -1637.922396 0.224121 BFGS: 255 17:11:10 -1637.939528 0.223928 BFGS: 256 17:11:11 -1637.956674 0.223735 BFGS: 257 17:11:11 -1637.973833 0.223541 BFGS: 258 17:11:12 -1637.991005 0.223349 BFGS: 259 17:11:13 -1638.008191 0.223156 BFGS: 260 17:11:14 -1638.025391 0.222963 BFGS: 261 17:11:14 -1638.042604 0.222770 BFGS: 262 17:11:15 -1638.059831 0.222578 BFGS: 263 17:11:15 -1638.077072 0.222385 BFGS: 264 17:11:16 -1638.094326 0.222193 BFGS: 265 17:11:17 -1638.111595 0.222001 BFGS: 266 17:11:17 -1638.128877 0.221809 BFGS: 267 17:11:18 -1638.146173 0.221617 BFGS: 268 17:11:19 -1638.163483 0.221425 BFGS: 269 17:11:20 -1638.180807 0.221233 BFGS: 270 17:11:20 -1638.198145 0.221041 BFGS: 271 17:11:21 -1638.215497 0.220849 BFGS: 272 17:11:21 -1638.232864 0.220657 BFGS: 273 17:11:22 -1638.250244 0.220465 BFGS: 274 17:11:23 -1638.267639 0.220273 BFGS: 275 17:11:23 -1638.285049 0.220081 BFGS: 276 17:11:24 -1638.302473 0.219889 BFGS: 277 17:11:25 -1638.319911 0.219697 BFGS: 278 17:11:25 -1638.337364 0.219505 BFGS: 279 17:11:26 -1638.354832 0.219313 BFGS: 280 17:11:26 -1638.372314 0.219121 BFGS: 281 17:11:27 -1638.389811 0.218929 BFGS: 282 17:11:27 -1638.407323 0.218737 BFGS: 283 17:11:28 -1638.424850 0.218545 BFGS: 284 17:11:28 -1638.442392 0.218353 BFGS: 285 17:11:29 -1638.459949 0.218160 BFGS: 286 17:11:29 -1638.477521 0.217968 BFGS: 287 17:11:30 -1638.495108 0.217775 BFGS: 288 17:11:31 -1638.512711 0.217583 BFGS: 289 17:11:31 -1638.530329 0.217390 BFGS: 290 17:11:32 -1638.547962 0.217197 BFGS: 291 17:11:33 -1638.565611 0.217004 BFGS: 292 17:11:33 -1638.583275 0.216811 BFGS: 293 17:11:34 -1638.600955 0.216617 BFGS: 294 17:11:34 -1638.618651 0.216424 BFGS: 295 17:11:35 -1638.636363 0.216230 BFGS: 296 17:11:35 -1638.654090 0.216036 BFGS: 297 17:11:36 -1638.671834 0.215842 BFGS: 298 17:11:37 -1638.689594 0.215648 BFGS: 299 17:11:37 -1638.707370 0.215454 BFGS: 300 17:11:38 -1638.725162 0.215259 BFGS: 301 17:11:39 -1638.742971 0.215065 BFGS: 302 17:11:39 -1638.760796 0.214870 BFGS: 303 17:11:40 -1638.778637 0.214675 BFGS: 304 17:11:40 -1638.796495 0.214479 BFGS: 305 17:11:41 -1638.814370 0.214284 BFGS: 306 17:11:41 -1638.832262 0.214088 BFGS: 307 17:11:42 -1638.850171 0.213892 BFGS: 308 17:11:42 -1638.868097 0.213695 BFGS: 309 17:11:43 -1638.886039 0.213499 BFGS: 310 17:11:44 -1638.904000 0.213302 BFGS: 311 17:11:44 -1638.921977 0.213105 BFGS: 312 17:11:45 -1638.939972 0.212907 BFGS: 313 17:11:45 -1638.957984 0.212709 BFGS: 314 17:11:47 -1638.976014 0.212512 BFGS: 315 17:11:48 -1638.994062 0.212313 BFGS: 316 17:11:49 -1639.012128 0.212115 BFGS: 317 17:11:49 -1639.030212 0.211916 BFGS: 318 17:11:50 -1639.048314 0.211717 BFGS: 319 17:11:51 -1639.066434 0.211517 BFGS: 320 17:11:51 -1639.084572 0.211317 BFGS: 321 17:11:52 -1639.102729 0.211117 BFGS: 322 17:11:53 -1639.120904 0.210917 BFGS: 323 17:11:53 -1639.139098 0.210716 BFGS: 324 17:11:54 -1639.157311 0.210515 BFGS: 325 17:11:55 -1639.175542 0.210313 BFGS: 326 17:11:55 -1639.193793 0.210112 BFGS: 327 17:11:56 -1639.212063 0.209909 BFGS: 328 17:11:57 -1639.230352 0.209707 BFGS: 329 17:11:57 -1639.248660 0.209504 BFGS: 330 17:11:58 -1639.266988 0.209301 BFGS: 331 17:11:59 -1639.285336 0.209097 BFGS: 332 17:11:59 -1639.303703 0.208893 BFGS: 333 17:12:00 -1639.322090 0.208689 BFGS: 334 17:12:00 -1639.340498 0.208484 BFGS: 335 17:12:01 -1639.358925 0.208279 BFGS: 336 17:12:02 -1639.377373 0.208074 BFGS: 337 17:12:03 -1639.395841 0.207868 BFGS: 338 17:12:04 -1639.414330 0.207662 BFGS: 339 17:12:04 -1639.432839 0.207455 BFGS: 340 17:12:05 -1639.451369 0.207248 BFGS: 341 17:12:05 -1639.469920 0.207041 BFGS: 342 17:12:06 -1639.488493 0.206833 BFGS: 343 17:12:07 -1639.507086 0.206625 BFGS: 344 17:12:07 -1639.525701 0.206417 BFGS: 345 17:12:08 -1639.544338 0.206208 BFGS: 346 17:12:08 -1639.562996 0.205999 BFGS: 347 17:12:09 -1639.581676 0.205789 BFGS: 348 17:12:09 -1639.600378 0.205579 BFGS: 349 17:12:10 -1639.619102 0.205368 BFGS: 350 17:12:11 -1639.637848 0.205158 BFGS: 351 17:12:12 -1639.656617 0.204946 BFGS: 352 17:12:13 -1639.675408 0.204735 BFGS: 353 17:12:14 -1639.694222 0.204523 BFGS: 354 17:12:15 -1639.713059 0.204311 BFGS: 355 17:12:15 -1639.731919 0.204098 BFGS: 356 17:12:16 -1639.750802 0.203885 BFGS: 357 17:12:20 -1639.769708 0.203672 BFGS: 358 17:12:20 -1639.788638 0.203458 BFGS: 359 17:12:22 -1639.807592 0.203244 BFGS: 360 17:12:23 -1639.826569 0.203029 BFGS: 361 17:12:25 -1639.845570 0.202814 BFGS: 362 17:12:26 -1639.864595 0.202599 BFGS: 363 17:12:27 -1639.883644 0.202384 BFGS: 364 17:12:27 -1639.902718 0.202168 BFGS: 365 17:12:28 -1639.921817 0.201952 BFGS: 366 17:12:29 -1639.940940 0.201735 BFGS: 367 17:12:29 -1639.960088 0.201519 BFGS: 368 17:12:30 -1639.979261 0.201302 BFGS: 369 17:12:31 -1639.998459 0.201084 BFGS: 370 17:12:32 -1640.017683 0.200867 BFGS: 371 17:12:33 -1640.036932 0.200649 BFGS: 372 17:12:34 -1640.056207 0.200430 BFGS: 373 17:12:35 -1640.075508 0.200212 BFGS: 374 17:12:35 -1640.094835 0.199993 BFGS: 375 17:12:36 -1640.114188 0.199774 BFGS: 376 17:12:36 -1640.133568 0.199555 BFGS: 377 17:12:37 -1640.152973 0.199336 BFGS: 378 17:12:37 -1640.172406 0.199116 BFGS: 379 17:12:38 -1640.191866 0.198896 BFGS: 380 17:12:38 -1640.211352 0.198676 BFGS: 381 17:12:39 -1640.230866 0.198456 BFGS: 382 17:12:39 -1640.250407 0.198235 BFGS: 383 17:12:40 -1640.269976 0.198015 BFGS: 384 17:12:40 -1640.289572 0.197794 BFGS: 385 17:12:41 -1640.309196 0.197574 BFGS: 386 17:12:41 -1640.328848 0.197353 BFGS: 387 17:12:42 -1640.348529 0.197132 BFGS: 388 17:12:43 -1640.368237 0.196911 BFGS: 389 17:12:43 -1640.387975 0.196690 BFGS: 390 17:12:43 -1640.407741 0.196469 BFGS: 391 17:12:44 -1640.427535 0.196248 BFGS: 392 17:12:45 -1640.447359 0.196027 BFGS: 393 17:12:46 -1640.467212 0.195806 BFGS: 394 17:12:46 -1640.487095 0.195585 BFGS: 395 17:12:48 -1640.507007 0.195364 BFGS: 396 17:12:49 -1640.526948 0.195143 BFGS: 397 17:12:50 -1640.546919 0.194922 BFGS: 398 17:12:51 -1640.566921 0.194702 BFGS: 399 17:12:52 -1640.586952 0.194481 BFGS: 400 17:12:53 -1640.607014 0.194261 BFGS: 401 17:12:54 -1640.627106 0.194041 BFGS: 402 17:12:55 -1640.647229 0.193821 BFGS: 403 17:12:56 -1640.667383 0.193602 BFGS: 404 17:12:57 -1640.687567 0.193382 BFGS: 405 17:12:57 -1640.707783 0.193163 BFGS: 406 17:12:58 -1640.728030 0.192945 BFGS: 407 17:12:58 -1640.748308 0.192727 BFGS: 408 17:12:59 -1640.768618 0.192509 BFGS: 409 17:13:00 -1640.788959 0.192291 BFGS: 410 17:13:01 -1640.809333 0.192074 BFGS: 411 17:13:02 -1640.829738 0.191858 BFGS: 412 17:13:04 -1640.850175 0.191642 BFGS: 413 17:13:04 -1640.870645 0.191427 BFGS: 414 17:13:05 -1640.891146 0.191212 BFGS: 415 17:13:06 -1640.911681 0.190998 BFGS: 416 17:13:07 -1640.932248 0.190785 BFGS: 417 17:13:09 -1640.952848 0.190572 BFGS: 418 17:13:10 -1640.973480 0.190360 BFGS: 419 17:13:11 -1640.994146 0.190149 BFGS: 420 17:13:14 -1641.014844 0.189938 BFGS: 421 17:13:15 -1641.035576 0.189729 BFGS: 422 17:13:16 -1641.056342 0.189520 BFGS: 423 17:13:16 -1641.077140 0.189313 BFGS: 424 17:13:17 -1641.097973 0.189106 BFGS: 425 17:13:20 -1641.118839 0.188900 BFGS: 426 17:13:21 -1641.139738 0.188696 BFGS: 427 17:13:22 -1641.160672 0.188493 BFGS: 428 17:13:22 -1641.181639 0.188290 BFGS: 429 17:13:23 -1641.202641 0.188089 BFGS: 430 17:13:24 -1641.223676 0.187890 BFGS: 431 17:13:25 -1641.244746 0.187691 BFGS: 432 17:13:26 -1641.265850 0.187495 BFGS: 433 17:13:26 -1641.286988 0.187299 BFGS: 434 17:13:27 -1641.308160 0.187105 BFGS: 435 17:13:27 -1641.329367 0.186913 BFGS: 436 17:13:28 -1641.350608 0.186722 BFGS: 437 17:13:28 -1641.371884 0.186533 BFGS: 438 17:13:31 -1641.393194 0.186345 BFGS: 439 17:13:34 -1641.414539 0.186159 BFGS: 440 17:13:36 -1641.435918 0.185976 BFGS: 441 17:13:37 -1641.457332 0.185794 BFGS: 442 17:13:37 -1641.478781 0.185614 BFGS: 443 17:13:39 -1641.500264 0.185436 BFGS: 444 17:13:40 -1641.521782 0.185260 BFGS: 445 17:13:40 -1641.543334 0.185087 BFGS: 446 17:13:41 -1641.564921 0.184915 BFGS: 447 17:13:42 -1641.586542 0.184746 BFGS: 448 17:13:42 -1641.608198 0.184580 BFGS: 449 17:13:43 -1641.629888 0.184416 BFGS: 450 17:13:43 -1641.651612 0.184254 BFGS: 451 17:13:44 -1641.673371 0.184095 BFGS: 452 17:13:44 -1641.695164 0.183939 BFGS: 453 17:13:45 -1641.716991 0.183785 BFGS: 454 17:13:45 -1641.738852 0.183635 BFGS: 455 17:13:45 -1641.760747 0.183487 BFGS: 456 17:13:47 -1641.782675 0.183342 BFGS: 457 17:13:48 -1641.804637 0.183201 BFGS: 458 17:13:49 -1641.826633 0.183063 BFGS: 459 17:13:49 -1641.848662 0.182928 BFGS: 460 17:13:50 -1641.870725 0.182796 BFGS: 461 17:13:50 -1641.892820 0.182668 BFGS: 462 17:13:51 -1641.914948 0.182544 BFGS: 463 17:13:52 -1641.937108 0.182423 BFGS: 464 17:13:52 -1641.959301 0.182306 BFGS: 465 17:13:52 -1641.981526 0.182193 BFGS: 466 17:13:53 -1642.003783 0.182084 BFGS: 467 17:13:53 -1642.026072 0.181979 BFGS: 468 17:13:53 -1642.048391 0.181878 BFGS: 469 17:13:53 -1642.070742 0.181782 BFGS: 470 17:13:53 -1642.093123 0.181690 BFGS: 471 17:13:54 -1642.115535 0.181603 BFGS: 472 17:13:54 -1642.137977 0.181520 BFGS: 473 17:13:55 -1642.160448 0.181442 BFGS: 474 17:13:56 -1642.182949 0.181369 BFGS: 475 17:13:56 -1642.205478 0.181302 BFGS: 476 17:13:57 -1642.228036 0.181239 BFGS: 477 17:13:57 -1642.250622 0.181182 BFGS: 478 17:13:57 -1642.273235 0.181130 BFGS: 479 17:13:58 -1642.295875 0.181084 BFGS: 480 17:13:59 -1642.318542 0.181043 BFGS: 481 17:13:59 -1642.341234 0.181009 BFGS: 482 17:14:00 -1642.363952 0.180980 BFGS: 483 17:14:00 -1642.386695 0.180958 BFGS: 484 17:14:01 -1642.409462 0.180942 BFGS: 485 17:14:01 -1642.432252 0.180933 BFGS: 486 17:14:02 -1642.455066 0.180930 BFGS: 487 17:14:03 -1642.477901 0.180934 BFGS: 488 17:14:03 -1642.500759 0.180945 BFGS: 489 17:14:04 -1642.523636 0.180963 BFGS: 490 17:14:04 -1642.546534 0.180989 BFGS: 491 17:14:05 -1642.569451 0.181022 BFGS: 492 17:14:05 -1642.592387 0.181063 BFGS: 493 17:14:06 -1642.615340 0.181111 BFGS: 494 17:14:06 -1642.638309 0.181168 BFGS: 495 17:14:07 -1642.661295 0.181233 BFGS: 496 17:14:07 -1642.684295 0.181307 BFGS: 497 17:14:08 -1642.707309 0.181389 BFGS: 498 17:14:08 -1642.730335 0.181480 BFGS: 499 17:14:09 -1642.753374 0.181581 BFGS: 500 17:14:10 -1642.776423 0.181691 BFGS: 501 17:14:11 -1642.799482 0.181810 BFGS: 502 17:14:12 -1642.822549 0.181939 BFGS: 503 17:14:12 -1642.845624 0.182079 BFGS: 504 17:14:13 -1642.868708 0.182222 BFGS: 505 17:14:13 -1642.891800 0.182365 BFGS: 506 17:14:14 -1642.914901 0.182508 BFGS: 507 17:14:15 -1642.938009 0.182649 BFGS: 508 17:14:15 -1642.961125 0.182788 BFGS: 509 17:14:16 -1642.984245 0.182924 BFGS: 510 17:14:16 -1643.007372 0.183058 BFGS: 511 17:14:19 -1643.030502 0.183188 BFGS: 512 17:14:21 -1643.053635 0.183314 BFGS: 513 17:14:22 -1643.076771 0.183436 BFGS: 514 17:14:23 -1643.099908 0.183554 BFGS: 515 17:14:24 -1643.123045 0.183666 BFGS: 516 17:14:25 -1643.146182 0.183772 BFGS: 517 17:14:25 -1643.169316 0.183873 BFGS: 518 17:14:26 -1643.192447 0.183966 BFGS: 519 17:14:26 -1643.215573 0.184053 BFGS: 520 17:14:26 -1643.238693 0.184133 BFGS: 521 17:14:27 -1643.261807 0.184205 BFGS: 522 17:14:27 -1643.284911 0.184268 BFGS: 523 17:14:28 -1643.308006 0.184323 BFGS: 524 17:14:28 -1643.331089 0.184369 BFGS: 525 17:14:29 -1643.354159 0.184405 BFGS: 526 17:14:30 -1643.377214 0.184431 BFGS: 527 17:14:31 -1643.400254 0.184446 BFGS: 528 17:14:33 -1643.423275 0.184450 BFGS: 529 17:14:35 -1643.446277 0.184444 BFGS: 530 17:14:36 -1643.469258 0.184425 BFGS: 531 17:14:37 -1643.492215 0.184393 BFGS: 532 17:14:38 -1643.515148 0.184349 BFGS: 533 17:14:39 -1643.538053 0.184292 BFGS: 534 17:14:40 -1643.560930 0.184221 BFGS: 535 17:14:40 -1643.583776 0.184135 BFGS: 536 17:14:41 -1643.606589 0.184035 BFGS: 537 17:14:42 -1643.629368 0.183919 BFGS: 538 17:14:42 -1643.652109 0.183788 BFGS: 539 17:14:43 -1643.674811 0.183640 BFGS: 540 17:14:44 -1643.697471 0.183475 BFGS: 541 17:14:44 -1643.720088 0.183293 BFGS: 542 17:14:45 -1643.742658 0.183093 BFGS: 543 17:14:46 -1643.765179 0.182875 BFGS: 544 17:14:46 -1643.787650 0.182637 BFGS: 545 17:14:47 -1643.810067 0.182380 BFGS: 546 17:14:47 -1643.832427 0.182102 BFGS: 547 17:14:48 -1643.854729 0.181804 BFGS: 548 17:14:49 -1643.876969 0.181485 BFGS: 549 17:14:50 -1643.899145 0.181143 BFGS: 550 17:14:50 -1643.921253 0.180779 BFGS: 551 17:14:51 -1643.943292 0.180392 BFGS: 552 17:14:51 -1643.965257 0.179982 BFGS: 553 17:14:52 -1643.987147 0.179547 BFGS: 554 17:14:52 -1644.008958 0.179087 BFGS: 555 17:14:53 -1644.030686 0.178601 BFGS: 556 17:14:53 -1644.052329 0.178089 BFGS: 557 17:14:54 -1644.073884 0.177550 BFGS: 558 17:14:55 -1644.095347 0.176984 BFGS: 559 17:14:55 -1644.116715 0.176389 BFGS: 560 17:14:56 -1644.137984 0.175766 BFGS: 561 17:14:56 -1644.159150 0.175113 BFGS: 562 17:14:56 -1644.180212 0.174429 BFGS: 563 17:14:57 -1644.201163 0.173714 BFGS: 564 17:14:58 -1644.222002 0.172968 BFGS: 565 17:14:58 -1644.242724 0.172189 BFGS: 566 17:14:58 -1644.263325 0.171377 BFGS: 567 17:14:59 -1644.283802 0.170532 BFGS: 568 17:15:00 -1644.304150 0.169651 BFGS: 569 17:15:00 -1644.324366 0.168735 BFGS: 570 17:15:00 -1644.344445 0.167783 BFGS: 571 17:15:01 -1644.364383 0.166794 BFGS: 572 17:15:01 -1644.384176 0.165767 BFGS: 573 17:15:01 -1644.403819 0.164701 BFGS: 574 17:15:02 -1644.423308 0.163596 BFGS: 575 17:15:02 -1644.442639 0.162451 BFGS: 576 17:15:02 -1644.461807 0.161265 BFGS: 577 17:15:03 -1644.480807 0.160036 BFGS: 578 17:15:04 -1644.499635 0.158765 BFGS: 579 17:15:04 -1644.518285 0.157450 BFGS: 580 17:15:05 -1644.536752 0.156090 BFGS: 581 17:15:06 -1644.555033 0.154685 BFGS: 582 17:15:06 -1644.573121 0.153233 BFGS: 583 17:15:07 -1644.591012 0.151735 BFGS: 584 17:15:07 -1644.608699 0.150188 BFGS: 585 17:15:07 -1644.626179 0.148592 BFGS: 586 17:15:07 -1644.643445 0.146945 BFGS: 587 17:15:08 -1644.660491 0.145248 BFGS: 588 17:15:09 -1644.677313 0.143498 BFGS: 589 17:15:09 -1644.693903 0.141696 BFGS: 590 17:15:10 -1644.710257 0.139839 BFGS: 591 17:15:10 -1644.726369 0.137927 BFGS: 592 17:15:10 -1644.742232 0.135958 BFGS: 593 17:15:11 -1644.757840 0.133932 BFGS: 594 17:15:11 -1644.773186 0.131848 BFGS: 595 17:15:12 -1644.788265 0.129703 BFGS: 596 17:15:13 -1644.803070 0.127497 BFGS: 597 17:15:13 -1644.817594 0.125229 BFGS: 598 17:15:14 -1644.831829 0.122897 BFGS: 599 17:15:15 -1644.845770 0.120499 BFGS: 600 17:15:15 -1644.859409 0.118035 BFGS: 601 17:15:16 -1644.872739 0.115503 BFGS: 602 17:15:16 -1644.885751 0.112902 BFGS: 603 17:15:17 -1644.898440 0.110229 BFGS: 604 17:15:18 -1644.910796 0.107484 BFGS: 605 17:15:18 -1644.922812 0.104665 BFGS: 606 17:15:19 -1644.934479 0.101768 BFGS: 607 17:15:19 -1644.945790 0.098794 BFGS: 608 17:15:20 -1644.956735 0.095739 BFGS: 609 17:15:20 -1644.967306 0.092601 BFGS: 610 17:15:21 -1644.977494 0.089378 BFGS: 611 17:15:21 -1644.987288 0.086066 BFGS: 612 17:15:21 -1644.996681 0.082662 BFGS: 613 17:15:22 -1645.005660 0.079164 BFGS: 614 17:15:22 -1645.014217 0.075567 BFGS: 615 17:15:23 -1645.022340 0.071868 BFGS: 616 17:15:23 -1645.030018 0.068061 BFGS: 617 17:15:24 -1645.037239 0.064142 BFGS: 618 17:15:24 -1645.043991 0.060104 BFGS: 619 17:15:25 -1645.050260 0.055939 BFGS: 620 17:15:26 -1645.056034 0.051640 BFGS: 621 17:15:27 -1645.061297 0.047194 BFGS: 622 17:15:27 -1645.066033 0.042587 BFGS: 623 17:15:27 -1645.070226 0.038451 BFGS: 624 17:15:28 -1645.073856 0.035796 BFGS: 625 17:15:28 -1645.076903 0.032779 BFGS: 626 17:15:29 -1645.079342 0.029277 BFGS: 627 17:15:29 -1645.081148 0.025052 BFGS: 628 17:15:30 -1645.082296 0.019476 BFGS: 629 17:15:30 -1645.082751 0.015084 BFGS: 630 17:15:30 -1645.083274 0.009643 BFGS: 631 17:15:31 -1645.083963 0.003910 BFGS: 632 17:15:31 -1645.084268 0.002600 BFGS: 633 17:15:32 -1645.084331 0.001750 BFGS: 634 17:15:32 -1645.084338 0.001602 BFGS: 635 17:15:33 -1645.084342 0.001366 BFGS: 636 17:15:34 -1645.084348 0.000758 BFGS: 637 17:15:34 -1645.084351 0.000310 BFGS: 638 17:15:34 -1645.084351 0.000086 BFGS: 639 17:15:35 -1645.084351 0.000019 BFGS: 640 17:15:35 -1645.084351 0.000008 BFGS: 641 17:15:36 -1645.084351 0.000004 BFGS: 642 17:15:36 -1645.084351 0.000001 BFGS: 643 17:15:37 -1645.084351 0.000000 BFGS: 644 17:15:37 -1645.084351 0.000000 BFGS: 645 17:15:38 -1645.084351 0.000000 BFGS: 646 17:15:38 -1645.084351 0.000000 BFGS: 647 17:15:39 -1645.084351 0.000000 Minimization converged after 647 steps. Maximum force component: 6.494240175717687e-09 eV/Angstrom Maximum stress component: 7.779230635906726e-12 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 5.16592489e-02 7.34867272e-01] [0.00000000e+00 9.48340751e-01 7.34867272e-01] [1.94287153e-35 5.16592489e-02 2.65132728e-01] [1.20202324e-35 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 0.00000000e+00] [9.48340751e-01 7.34867272e-01 0.00000000e+00] [5.16592489e-02 2.65132728e-01 1.95782409e-35] [9.48340751e-01 2.65132728e-01 1.18086233e-35] [4.48258137e-35 5.51659249e-01 2.34867272e-01] [5.49347506e-35 4.48340751e-01 2.34867272e-01] [0.00000000e+00 5.51659249e-01 7.65132728e-01] [0.00000000e+00 4.48340751e-01 7.65132728e-01] [7.34867272e-01 5.00000000e-01 5.51659249e-01] [7.34867272e-01 5.00000000e-01 4.48340751e-01] [2.65132728e-01 5.00000000e-01 5.51659249e-01] [2.65132728e-01 5.00000000e-01 4.48340751e-01] [5.16592489e-02 2.34867272e-01 5.00000000e-01] [9.48340751e-01 2.34867272e-01 5.00000000e-01] [5.16592489e-02 7.65132728e-01 5.00000000e-01] [9.48340751e-01 7.65132728e-01 5.00000000e-01] [5.00000000e-01 5.16592489e-02 2.34867272e-01] [5.00000000e-01 9.48340751e-01 2.34867272e-01] [5.00000000e-01 5.16592489e-02 7.65132728e-01] [5.00000000e-01 9.48340751e-01 7.65132728e-01] [2.34867272e-01 1.00000000e+00 5.51659249e-01] [2.34867272e-01 1.00000000e+00 4.48340751e-01] [7.65132728e-01 1.00000000e+00 5.51659249e-01] [7.65132728e-01 1.00000000e+00 4.48340751e-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 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 0.00000000e+00] [4.48340751e-01 2.34867272e-01 0.00000000e+00] [5.51659249e-01 7.65132728e-01 1.95832308e-35] [4.48340751e-01 7.65132728e-01 1.18195115e-35] [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] [4.06958639e-01 6.09368373e-01 2.34127314e-01] [7.65872686e-01 5.93041361e-01 6.09368373e-01] [2.34127314e-01 5.93041361e-01 3.90631627e-01] [7.65872686e-01 4.06958639e-01 3.90631627e-01] [2.34127314e-01 4.06958639e-01 6.09368373e-01] [6.09368373e-01 2.65872686e-01 9.30413609e-02] [3.90631627e-01 7.34127314e-01 9.30413609e-02] [3.90631627e-01 2.65872686e-01 9.06958639e-01] [6.09368373e-01 7.34127314e-01 9.06958639e-01] [5.93041361e-01 1.09368373e-01 2.65872686e-01] [5.93041361e-01 8.90631627e-01 7.34127314e-01] [4.06958639e-01 8.90631627e-01 2.65872686e-01] [4.06958639e-01 1.09368373e-01 7.34127314e-01] [7.65872686e-01 9.30413609e-02 1.09368373e-01] [2.34127314e-01 9.30413609e-02 8.90631627e-01] [7.65872686e-01 9.06958639e-01 8.90631627e-01] [2.34127314e-01 9.06958639e-01 1.09368373e-01] [1.09368373e-01 7.65872686e-01 9.30413609e-02] [8.90631627e-01 2.34127314e-01 9.30413609e-02] [8.90631627e-01 7.65872686e-01 9.06958639e-01] [1.09368373e-01 2.34127314e-01 9.06958639e-01] [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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[7.94583694e-01 1.83200009e-01 6.07377956e-02] [7.94583694e-01 8.16799991e-01 9.39262204e-01] [2.05416306e-01 1.83200009e-01 9.39262204e-01] [5.60737796e-01 2.05416306e-01 3.16799991e-01] [5.60737796e-01 7.94583694e-01 6.83200009e-01] [4.39262204e-01 7.94583694e-01 3.16799991e-01] [4.39262204e-01 2.05416306e-01 6.83200009e-01] [8.16799991e-01 5.60737796e-01 7.05416306e-01] [1.83200009e-01 5.60737796e-01 2.94583694e-01] [8.16799991e-01 4.39262204e-01 2.94583694e-01] [1.83200009e-01 4.39262204e-01 7.05416306e-01] [2.94583694e-01 6.83200009e-01 9.39262204e-01] [7.05416306e-01 3.16799991e-01 9.39262204e-01] [7.05416306e-01 6.83200009e-01 6.07377956e-02] [2.94583694e-01 3.16799991e-01 6.07377956e-02] [9.39262204e-01 2.94583694e-01 6.83200009e-01] [9.39262204e-01 7.05416306e-01 3.16799991e-01] [6.07377956e-02 7.05416306e-01 6.83200009e-01] [6.07377956e-02 2.94583694e-01 3.16799991e-01] [6.83200009e-01 9.39262204e-01 2.94583694e-01] [3.16799991e-01 9.39262204e-01 7.05416306e-01] [6.83200009e-01 6.07377956e-02 7.05416306e-01] [3.16799991e-01 6.07377956e-02 2.94583694e-01] [2.94583694e-01 1.83200009e-01 4.39262204e-01] [7.05416306e-01 8.16799991e-01 4.39262204e-01] [7.05416306e-01 1.83200009e-01 5.60737796e-01] [2.94583694e-01 8.16799991e-01 5.60737796e-01] [9.39262204e-01 7.94583694e-01 1.83200009e-01] [9.39262204e-01 2.05416306e-01 8.16799991e-01] [6.07377956e-02 2.05416306e-01 1.83200009e-01] [6.07377956e-02 7.94583694e-01 8.16799991e-01] [6.83200009e-01 4.39262204e-01 7.94583694e-01] [3.16799991e-01 4.39262204e-01 2.05416306e-01] [6.83200009e-01 5.60737796e-01 2.05416306e-01] [3.16799991e-01 5.60737796e-01 7.94583694e-01] [7.94583694e-01 6.83200009e-01 4.39262204e-01] [2.05416306e-01 3.16799991e-01 4.39262204e-01] [2.05416306e-01 6.83200009e-01 5.60737796e-01] [7.94583694e-01 3.16799991e-01 5.60737796e-01] [4.39262204e-01 2.94583694e-01 1.83200009e-01] [4.39262204e-01 7.05416306e-01 8.16799991e-01] [5.60737796e-01 7.05416306e-01 1.83200009e-01] [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([[12.990079148060163, 7.241780426092418e-38, 0.0], [7.775615343387112e-39, 12.990079148060163, 0.0], [0.0, 0.0, 12.990079148060163]]) forces = [[-3.18847976e-48 -5.32673012e-09 -2.41804542e-09] [ 3.18847976e-48 5.32673012e-09 -2.41804542e-09] [-3.18847976e-48 -5.32673012e-09 2.41804542e-09] [-1.06743392e-31 5.32673012e-09 2.41804542e-09] [-2.41804542e-09 -1.34802520e-47 -5.32673012e-09] [-2.41804542e-09 -1.34802520e-47 5.32673012e-09] [ 2.41804542e-09 1.34802520e-47 -5.32673012e-09] [ 2.41804542e-09 1.34802520e-47 5.32673012e-09] [-5.32673012e-09 -2.41804542e-09 0.00000000e+00] [ 5.32673012e-09 -2.41804542e-09 0.00000000e+00] [-5.32673012e-09 2.41804542e-09 0.00000000e+00] [ 5.32673012e-09 2.41804542e-09 0.00000000e+00] [-3.18847976e-48 -5.32673012e-09 -2.41804542e-09] [ 3.18847976e-48 5.32673012e-09 -2.41804542e-09] [-3.18847976e-48 -5.32673012e-09 2.41804542e-09] [ 3.18847976e-48 5.32673012e-09 2.41804542e-09] [-2.41804542e-09 -1.34802520e-47 -5.32673012e-09] [-2.41804542e-09 -1.34802520e-47 5.32673012e-09] [ 2.41804542e-09 1.34802520e-47 -5.32673012e-09] [ 2.41804542e-09 1.34802520e-47 5.32673012e-09] [-5.32673012e-09 -2.41804542e-09 0.00000000e+00] [ 5.32673012e-09 -2.41804542e-09 0.00000000e+00] [-5.32673012e-09 2.41804542e-09 0.00000000e+00] [ 5.32673012e-09 2.41804542e-09 0.00000000e+00] [-3.18847976e-48 -5.32673012e-09 -2.41804542e-09] [ 3.18847976e-48 5.32673012e-09 -2.41804542e-09] [-3.18847976e-48 -5.32673012e-09 2.41804542e-09] [ 3.18847976e-48 5.32673012e-09 2.41804542e-09] [-2.41804542e-09 -1.34802520e-47 -5.32673012e-09] [-2.41804542e-09 -1.34802520e-47 5.32673012e-09] [ 2.41804542e-09 1.34802520e-47 -5.32673012e-09] [ 2.41804542e-09 1.34802520e-47 5.32673012e-09] [-5.32673012e-09 -2.41804542e-09 0.00000000e+00] [ 5.32673012e-09 -2.41804542e-09 0.00000000e+00] [-5.32673012e-09 2.41804542e-09 0.00000000e+00] [ 5.32673012e-09 2.41804542e-09 0.00000000e+00] [-3.18847976e-48 -5.32673012e-09 -2.41804542e-09] [ 3.18847976e-48 5.32673012e-09 -2.41804542e-09] [-3.18847976e-48 -5.32673012e-09 2.41804542e-09] [ 3.18847976e-48 5.32673012e-09 2.41804542e-09] [-2.41804542e-09 -1.34802520e-47 -5.32673012e-09] [-2.41804542e-09 -1.34802520e-47 5.32673012e-09] [ 2.41804542e-09 1.34802520e-47 -5.32673012e-09] [ 2.41804542e-09 1.34802520e-47 5.32673012e-09] [-5.32673012e-09 -2.41804542e-09 0.00000000e+00] [ 5.32673012e-09 -2.41804542e-09 0.00000000e+00] [-5.32673012e-09 2.41804542e-09 0.00000000e+00] [ 5.32673012e-09 2.41804542e-09 0.00000000e+00] [-6.49424018e-09 2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 -2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 2.05291347e-09 2.41500142e-09] [-6.49424018e-09 -2.05291347e-09 2.41500142e-09] [-2.41500142e-09 -6.49424018e-09 2.05291347e-09] [-2.41500142e-09 6.49424018e-09 -2.05291347e-09] [ 2.41500142e-09 6.49424018e-09 2.05291347e-09] [ 2.41500142e-09 -6.49424018e-09 -2.05291347e-09] [ 2.05291347e-09 -2.41500142e-09 -6.49424018e-09] [-2.05291347e-09 -2.41500142e-09 6.49424018e-09] [ 2.05291347e-09 2.41500142e-09 6.49424018e-09] [-2.05291347e-09 2.41500142e-09 -6.49424018e-09] [-6.49424018e-09 2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 -2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 2.05291347e-09 2.41500142e-09] [-6.49424018e-09 -2.05291347e-09 2.41500142e-09] [-2.41500142e-09 -6.49424018e-09 2.05291347e-09] [-2.41500142e-09 6.49424018e-09 -2.05291347e-09] [ 2.41500142e-09 6.49424018e-09 2.05291347e-09] [ 2.41500142e-09 -6.49424018e-09 -2.05291347e-09] [ 2.05291347e-09 -2.41500142e-09 -6.49424018e-09] [-2.05291347e-09 -2.41500142e-09 6.49424018e-09] [ 2.05291347e-09 2.41500142e-09 6.49424018e-09] [-2.05291347e-09 2.41500142e-09 -6.49424018e-09] [-6.49424018e-09 2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 -2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 2.05291347e-09 2.41500142e-09] [-6.49424018e-09 -2.05291347e-09 2.41500142e-09] [-2.41500142e-09 -6.49424018e-09 2.05291347e-09] [-2.41500142e-09 6.49424018e-09 -2.05291347e-09] [ 2.41500142e-09 6.49424018e-09 2.05291347e-09] [ 2.41500142e-09 -6.49424018e-09 -2.05291347e-09] [ 2.05291347e-09 -2.41500142e-09 -6.49424018e-09] [-2.05291347e-09 -2.41500142e-09 6.49424018e-09] [ 2.05291347e-09 2.41500142e-09 6.49424018e-09] [-2.05291347e-09 2.41500142e-09 -6.49424018e-09] [-6.49424018e-09 2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 -2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 2.05291347e-09 2.41500142e-09] [-6.49424018e-09 -2.05291347e-09 2.41500142e-09] [-2.41500142e-09 -6.49424018e-09 2.05291347e-09] [-2.41500142e-09 6.49424018e-09 -2.05291347e-09] [ 2.41500142e-09 6.49424018e-09 2.05291347e-09] [ 2.41500142e-09 -6.49424018e-09 -2.05291347e-09] [ 2.05291347e-09 -2.41500142e-09 -6.49424018e-09] [-2.05291347e-09 -2.41500142e-09 6.49424018e-09] [ 2.05291347e-09 2.41500142e-09 6.49424018e-09] [-2.05291347e-09 2.41500142e-09 -6.49424018e-09] [ 6.49424018e-09 -2.05291347e-09 2.41500142e-09] [-6.49424018e-09 2.05291347e-09 2.41500142e-09] [-6.49424018e-09 -2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 2.05291347e-09 -2.41500142e-09] [ 2.41500142e-09 6.49424018e-09 -2.05291347e-09] [ 2.41500142e-09 -6.49424018e-09 2.05291347e-09] [-2.41500142e-09 -6.49424018e-09 -2.05291347e-09] [-2.41500142e-09 6.49424018e-09 2.05291347e-09] [-2.05291347e-09 2.41500142e-09 6.49424018e-09] [ 2.05291347e-09 2.41500142e-09 -6.49424018e-09] [-2.05291347e-09 -2.41500142e-09 -6.49424018e-09] [ 2.05291347e-09 -2.41500142e-09 6.49424018e-09] [ 6.49424018e-09 -2.05291347e-09 2.41500142e-09] [-6.49424018e-09 2.05291347e-09 2.41500142e-09] [-6.49424018e-09 -2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 2.05291347e-09 -2.41500142e-09] [ 2.41500142e-09 6.49424018e-09 -2.05291347e-09] [ 2.41500142e-09 -6.49424018e-09 2.05291347e-09] [-2.41500142e-09 -6.49424018e-09 -2.05291347e-09] [-2.41500142e-09 6.49424018e-09 2.05291347e-09] [-2.05291347e-09 2.41500142e-09 6.49424018e-09] [ 2.05291347e-09 2.41500142e-09 -6.49424018e-09] [-2.05291347e-09 -2.41500142e-09 -6.49424018e-09] [ 2.05291347e-09 -2.41500142e-09 6.49424018e-09] [ 6.49424018e-09 -2.05291347e-09 2.41500142e-09] [-6.49424018e-09 2.05291347e-09 2.41500142e-09] [-6.49424018e-09 -2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 2.05291347e-09 -2.41500142e-09] [ 2.41500142e-09 6.49424018e-09 -2.05291347e-09] [ 2.41500142e-09 -6.49424018e-09 2.05291347e-09] [-2.41500142e-09 -6.49424018e-09 -2.05291347e-09] [-2.41500142e-09 6.49424018e-09 2.05291347e-09] [-2.05291347e-09 2.41500142e-09 6.49424018e-09] [ 2.05291347e-09 2.41500142e-09 -6.49424018e-09] [-2.05291347e-09 -2.41500142e-09 -6.49424018e-09] [ 2.05291347e-09 -2.41500142e-09 6.49424018e-09] [ 6.49424018e-09 -2.05291347e-09 2.41500142e-09] [-6.49424018e-09 2.05291347e-09 2.41500142e-09] [-6.49424018e-09 -2.05291347e-09 -2.41500142e-09] [ 6.49424018e-09 2.05291347e-09 -2.41500142e-09] [ 2.41500142e-09 6.49424018e-09 -2.05291347e-09] [ 2.41500142e-09 -6.49424018e-09 2.05291347e-09] [-2.41500142e-09 -6.49424018e-09 -2.05291347e-09] [-2.41500142e-09 6.49424018e-09 2.05291347e-09] [-2.05291347e-09 2.41500142e-09 6.49424018e-09] [ 2.05291347e-09 2.41500142e-09 -6.49424018e-09] [-2.05291347e-09 -2.41500142e-09 -6.49424018e-09] [ 2.05291347e-09 -2.41500142e-09 6.49424018e-09] [ 4.86109333e-09 -2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 -2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 2.00253654e-09 2.92367271e-09] [-2.92367271e-09 4.86109333e-09 -2.00253654e-09] [-2.92367271e-09 -4.86109333e-09 2.00253654e-09] [ 2.92367271e-09 -4.86109333e-09 -2.00253654e-09] [ 2.92367271e-09 4.86109333e-09 2.00253654e-09] [-2.00253654e-09 -2.92367271e-09 4.86109333e-09] [ 2.00253654e-09 -2.92367271e-09 -4.86109333e-09] [-2.00253654e-09 2.92367271e-09 -4.86109333e-09] [ 2.00253654e-09 2.92367271e-09 4.86109333e-09] [ 4.86109333e-09 -2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 -2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 2.00253654e-09 2.92367271e-09] [-2.92367271e-09 4.86109333e-09 -2.00253654e-09] [-2.92367271e-09 -4.86109333e-09 2.00253654e-09] [ 2.92367271e-09 -4.86109333e-09 -2.00253654e-09] [ 2.92367271e-09 4.86109333e-09 2.00253654e-09] [-2.00253654e-09 -2.92367271e-09 4.86109333e-09] [ 2.00253654e-09 -2.92367271e-09 -4.86109333e-09] [-2.00253654e-09 2.92367271e-09 -4.86109333e-09] [ 2.00253654e-09 2.92367271e-09 4.86109333e-09] [ 4.86109333e-09 -2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 -2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 2.00253654e-09 2.92367271e-09] [-2.92367271e-09 4.86109333e-09 -2.00253654e-09] [-2.92367271e-09 -4.86109333e-09 2.00253654e-09] [ 2.92367271e-09 -4.86109333e-09 -2.00253654e-09] [ 2.92367271e-09 4.86109333e-09 2.00253654e-09] [-2.00253654e-09 -2.92367271e-09 4.86109333e-09] [ 2.00253654e-09 -2.92367271e-09 -4.86109333e-09] [-2.00253654e-09 2.92367271e-09 -4.86109333e-09] [ 2.00253654e-09 2.92367271e-09 4.86109333e-09] [ 4.86109333e-09 -2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 -2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 2.00253654e-09 2.92367271e-09] [-2.92367271e-09 4.86109333e-09 -2.00253654e-09] [-2.92367271e-09 -4.86109333e-09 2.00253654e-09] [ 2.92367271e-09 -4.86109333e-09 -2.00253654e-09] [ 2.92367271e-09 4.86109333e-09 2.00253654e-09] [-2.00253654e-09 -2.92367271e-09 4.86109333e-09] [ 2.00253654e-09 -2.92367271e-09 -4.86109333e-09] [-2.00253654e-09 2.92367271e-09 -4.86109333e-09] [ 2.00253654e-09 2.92367271e-09 4.86109333e-09] [-4.86109333e-09 2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 -2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 -2.00253654e-09 -2.92367271e-09] [ 2.92367271e-09 -4.86109333e-09 2.00253654e-09] [ 2.92367271e-09 4.86109333e-09 -2.00253654e-09] [-2.92367271e-09 4.86109333e-09 2.00253654e-09] [-2.92367271e-09 -4.86109333e-09 -2.00253654e-09] [ 2.00253654e-09 2.92367271e-09 -4.86109333e-09] [-2.00253654e-09 2.92367271e-09 4.86109333e-09] [ 2.00253654e-09 -2.92367271e-09 4.86109333e-09] [-2.00253654e-09 -2.92367271e-09 -4.86109333e-09] [-4.86109333e-09 2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 -2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 -2.00253654e-09 -2.92367271e-09] [ 2.92367271e-09 -4.86109333e-09 2.00253654e-09] [ 2.92367271e-09 4.86109333e-09 -2.00253654e-09] [-2.92367271e-09 4.86109333e-09 2.00253654e-09] [-2.92367271e-09 -4.86109333e-09 -2.00253654e-09] [ 2.00253654e-09 2.92367271e-09 -4.86109333e-09] [-2.00253654e-09 2.92367271e-09 4.86109333e-09] [ 2.00253654e-09 -2.92367271e-09 4.86109333e-09] [-2.00253654e-09 -2.92367271e-09 -4.86109333e-09] [-4.86109333e-09 2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 -2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 -2.00253654e-09 -2.92367271e-09] [ 2.92367271e-09 -4.86109333e-09 2.00253654e-09] [ 2.92367271e-09 4.86109333e-09 -2.00253654e-09] [-2.92367271e-09 4.86109333e-09 2.00253654e-09] [-2.92367271e-09 -4.86109333e-09 -2.00253654e-09] [ 2.00253654e-09 2.92367271e-09 -4.86109333e-09] [-2.00253654e-09 2.92367271e-09 4.86109333e-09] [ 2.00253654e-09 -2.92367271e-09 4.86109333e-09] [-2.00253654e-09 -2.92367271e-09 -4.86109333e-09] [-4.86109333e-09 2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 -2.00253654e-09 2.92367271e-09] [ 4.86109333e-09 2.00253654e-09 -2.92367271e-09] [-4.86109333e-09 -2.00253654e-09 -2.92367271e-09] [ 2.92367271e-09 -4.86109333e-09 2.00253654e-09] [ 2.92367271e-09 4.86109333e-09 -2.00253654e-09] [-2.92367271e-09 4.86109333e-09 2.00253654e-09] [-2.92367271e-09 -4.86109333e-09 -2.00253654e-09] [ 2.00253654e-09 2.92367271e-09 -4.86109333e-09] [-2.00253654e-09 2.92367271e-09 4.86109333e-09] [ 2.00253654e-09 -2.92367271e-09 4.86109333e-09] [-2.00253654e-09 -2.92367271e-09 -4.86109333e-09]] stress = [-7.77923064e-12 -7.77923064e-12 -7.77923064e-12 0.00000000e+00 0.00000000e+00 -1.94789525e-34] energy per atom = -6.854518129822073 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0