element(s): ['C', 'N'] AFLOW prototype label: A11B4_oP15_16_abcjku_u Parameter names: ['a', 'b/a', 'c/a', 'x4', 'x5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3438', '0.49068602', '0.47649718', '0.74455046', '0.72128276', '0.86039158', '0.73562218', '0.23054404', '0.61901614', '0.76716911', '0.75559437'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0. 0.5 0. ] [0.74455046 0. 0.5 ] [0.72128276 0.5 0. ] [0.86039158 0.73562218 0.23054404] [0.61901614 0.76716911 0.75559437]] spacegroup = 16 cell = [[7.3438, 0, 0], [0, 3.6035, 0], [0, 0, 3.4993]] ========================================= Step Time Energy fmax BFGS: 0 14:45:38 -98.828709 12.3132 BFGS: 1 14:45:38 -97.614247 20.7374 BFGS: 2 14:45:39 -100.329051 10.7654 BFGS: 3 14:45:39 -101.480643 9.8672 BFGS: 4 14:45:39 -101.468168 15.6642 BFGS: 5 14:45:39 -101.466753 6.9897 BFGS: 6 14:45:39 -102.054969 6.2370 BFGS: 7 14:45:39 -100.613256 13.0810 BFGS: 8 14:45:39 -102.037426 6.6806 BFGS: 9 14:45:39 -101.919240 6.1517 BFGS: 10 14:45:39 -102.444090 3.4114 BFGS: 11 14:45:39 -101.797462 11.0859 BFGS: 12 14:45:39 -102.608194 2.0940 BFGS: 13 14:45:40 -102.614008 3.3120 BFGS: 14 14:45:40 -102.633156 5.4179 BFGS: 15 14:45:40 -102.612494 4.2000 BFGS: 16 14:45:40 -102.661040 2.0049 BFGS: 17 14:45:40 -102.666812 1.7063 BFGS: 18 14:45:40 -102.679494 1.8069 BFGS: 19 14:45:40 -102.693609 1.2400 BFGS: 20 14:45:40 -102.719807 0.8039 BFGS: 21 14:45:40 -102.733714 0.8412 BFGS: 22 14:45:40 -102.751772 1.0423 BFGS: 23 14:45:40 -102.766045 1.0648 BFGS: 24 14:45:41 -102.776639 0.8041 BFGS: 25 14:45:41 -102.782130 0.3366 BFGS: 26 14:45:41 -102.783398 0.2985 BFGS: 27 14:45:41 -102.784543 0.3245 BFGS: 28 14:45:41 -102.791096 1.2572 BFGS: 29 14:45:41 -102.794199 0.7905 BFGS: 30 14:45:41 -102.787205 0.4126 BFGS: 31 14:45:41 -102.788175 0.4789 BFGS: 32 14:45:41 -102.764560 3.2682 BFGS: 33 14:45:41 -102.795554 0.6458 BFGS: 34 14:45:42 -102.788411 0.5025 BFGS: 35 14:45:42 -102.789299 0.5607 BFGS: 36 14:45:42 -102.773943 2.4528 BFGS: 37 14:45:42 -102.788101 1.1542 BFGS: 38 14:45:42 -102.793515 1.3610 BFGS: 39 14:45:42 -102.789072 0.3048 BFGS: 40 14:45:42 -102.788515 0.5938 BFGS: 41 14:45:42 -102.789332 0.5690 BFGS: 42 14:45:42 -102.653051 12.5832 BFGS: 43 14:45:42 -102.794761 0.5753 BFGS: 44 14:45:42 -102.788877 0.7475 BFGS: 45 14:45:43 -102.795582 0.4684 BFGS: 46 14:45:43 -102.789132 0.3647 BFGS: 47 14:45:43 -102.789098 0.6315 BFGS: 48 14:45:43 -102.789220 0.3262 BFGS: 49 14:45:43 -102.789256 0.2025 BFGS: 50 14:45:43 -102.789148 0.6309 BFGS: 51 14:45:43 -102.789249 0.6337 BFGS: 52 14:45:43 -102.704464 8.1683 BFGS: 53 14:45:43 -102.795904 0.7397 BFGS: 54 14:45:43 -102.788902 0.6377 BFGS: 55 14:45:43 -102.789173 0.4071 BFGS: 56 14:45:44 -102.789325 0.2836 BFGS: 57 14:45:44 -102.788698 0.6189 BFGS: 58 14:45:44 -102.789184 0.6315 BFGS: 59 14:45:44 -101.065533 61.9833 BFGS: 60 14:45:44 -102.789229 0.4150 BFGS: 61 14:45:44 -102.789388 0.6326 BFGS: 62 14:45:44 -102.789312 0.3792 BFGS: 63 14:45:44 -102.789348 0.3511 BFGS: 64 14:45:44 -102.788753 0.6558 BFGS: 65 14:45:44 -102.789213 0.6403 BFGS: 66 14:45:44 -102.779532 2.5212 BFGS: 67 14:45:45 -102.795687 0.8282 BFGS: 68 14:45:45 -102.787801 0.6821 BFGS: 69 14:45:45 -102.789195 0.6510 BFGS: 70 14:45:45 -102.747177 5.0664 BFGS: 71 14:45:45 -102.795669 0.8227 BFGS: 72 14:45:45 -102.788494 0.6636 BFGS: 73 14:45:45 -102.789190 0.3789 BFGS: 74 14:45:45 -102.789192 0.6529 BFGS: 75 14:45:45 -102.789256 0.3367 BFGS: 76 14:45:45 -102.789292 0.2900 BFGS: 77 14:45:45 -102.788903 0.6383 BFGS: 78 14:45:46 -102.789215 0.6437 BFGS: 79 14:45:46 -102.510135 23.4273 BFGS: 80 14:45:46 -102.795559 0.5602 BFGS: 81 14:45:46 -102.789251 0.6603 BFGS: 82 14:45:46 -102.789104 0.4034 BFGS: 83 14:45:46 -102.789179 0.3706 BFGS: 84 14:45:46 -102.788172 0.6297 BFGS: 85 14:45:46 -102.788980 0.6397 BFGS: 86 14:45:46 -102.314501 36.0514 BFGS: 87 14:45:46 -102.789081 0.3755 BFGS: 88 14:45:47 -102.789077 0.6555 BFGS: 89 14:45:47 -102.789182 0.3141 BFGS: 90 14:45:47 -102.789215 0.2215 BFGS: 91 14:45:47 -102.789159 0.6409 BFGS: 92 14:45:47 -102.789192 0.6441 BFGS: 93 14:45:47 -101.232937 60.0927 BFGS: 94 14:45:47 -102.791639 0.4562 BFGS: 95 14:45:47 -102.789323 0.3364 BFGS: 96 14:45:47 -102.788705 0.6381 BFGS: 97 14:45:47 -102.789211 0.6385 BFGS: 98 14:45:48 -102.017063 49.4848 BFGS: 99 14:45:48 -102.789222 0.4154 BFGS: 100 14:45:48 -102.789374 0.2841 BFGS: 101 14:45:48 -102.788854 0.6389 BFGS: 102 14:45:48 -102.789251 0.6394 BFGS: 103 14:45:48 -102.242382 39.5599 BFGS: 104 14:45:48 -102.791609 0.4622 BFGS: 105 14:45:48 -102.789379 0.2851 BFGS: 106 14:45:49 -102.788860 0.6427 BFGS: 107 14:45:49 -102.789257 0.6417 BFGS: 108 14:45:49 -102.180209 43.1783 BFGS: 109 14:45:49 -102.791630 0.4530 BFGS: 110 14:45:49 -102.789383 0.2798 BFGS: 111 14:45:49 -102.788895 0.6463 BFGS: 112 14:45:49 -102.789268 0.6441 BFGS: 113 14:45:50 -102.084228 48.1732 BFGS: 114 14:45:50 -102.789131 0.4223 BFGS: 115 14:45:50 -102.789371 0.3010 BFGS: 116 14:45:50 -102.788707 0.6502 BFGS: 117 14:45:50 -102.789213 0.6463 BFGS: 118 14:45:50 -102.059417 49.2737 BFGS: 119 14:45:50 -102.789150 0.4058 BFGS: 120 14:45:50 -102.789374 0.1544 BFGS: 121 14:45:51 -102.789211 0.6489 BFGS: 122 14:45:51 -102.789347 0.6483 BFGS: 123 14:45:51 -101.508708 60.3220 BFGS: 124 14:45:51 -102.787277 0.9700 BFGS: 125 14:45:51 -102.788619 0.6675 BFGS: 126 14:45:51 -102.788670 0.4891 BFGS: 127 14:45:51 -102.788852 0.4488 BFGS: 128 14:45:51 -102.788837 0.6039 BFGS: 129 14:45:52 -102.789031 0.5606 BFGS: 130 14:45:52 -102.794938 1.0609 BFGS: 131 14:45:52 -102.795500 0.6576 BFGS: 132 14:45:52 -102.788480 0.6210 BFGS: 133 14:45:53 -102.789052 0.5419 BFGS: 134 14:45:54 -102.790577 1.6629 BFGS: 135 14:45:54 -102.795072 0.7724 BFGS: 136 14:45:55 -102.788016 0.6389 BFGS: 137 14:45:55 -102.788993 0.5418 BFGS: 138 14:45:56 -102.781449 2.5441 BFGS: 139 14:45:56 -102.795589 0.9228 BFGS: 140 14:45:57 -102.787553 0.6588 BFGS: 141 14:45:57 -102.788828 0.5485 BFGS: 142 14:45:58 -102.765757 3.8697 BFGS: 143 14:45:58 -102.794969 0.7963 BFGS: 144 14:45:59 -102.788142 0.5860 BFGS: 145 14:46:00 -102.789024 0.5336 BFGS: 146 14:46:01 -102.672024 11.1439 BFGS: 147 14:46:02 -102.795228 0.7377 BFGS: 148 14:46:02 -102.788783 0.5377 BFGS: 149 14:46:03 -102.789160 0.4537 BFGS: 150 14:46:04 -102.789096 0.5324 BFGS: 151 14:46:04 -102.789220 0.2846 BFGS: 152 14:46:05 -102.789188 0.5324 BFGS: 153 14:46:06 -102.789214 0.5323 BFGS: 154 14:46:06 -102.487885 23.6072 BFGS: 155 14:46:07 -102.795573 0.6653 BFGS: 156 14:46:07 -102.789187 0.5371 BFGS: 157 14:46:08 -102.789188 0.4897 BFGS: 158 14:46:09 -102.789275 0.4263 BFGS: 159 14:46:10 -102.788630 0.5615 BFGS: 160 14:46:11 -102.789099 0.5496 BFGS: 161 14:46:11 -102.493327 23.4683 BFGS: 162 14:46:12 -102.791567 0.5666 BFGS: 163 14:46:13 -102.789184 0.5508 BFGS: 164 14:46:14 -102.789259 0.4543 BFGS: 165 14:46:14 -102.789335 0.3564 BFGS: 166 14:46:15 -102.788976 0.5658 BFGS: 167 14:46:15 -102.789228 0.5586 BFGS: 168 14:46:15 -102.169605 43.8374 BFGS: 169 14:46:16 -102.789144 0.5036 BFGS: 170 14:46:16 -102.789313 0.5604 BFGS: 171 14:46:16 -102.789261 0.4493 BFGS: 172 14:46:16 -102.789312 0.4087 BFGS: 173 14:46:17 -102.788737 0.5761 BFGS: 174 14:46:17 -102.789158 0.5645 BFGS: 175 14:46:18 -102.690479 9.3204 BFGS: 176 14:46:18 -102.795266 0.7321 BFGS: 177 14:46:18 -102.788866 0.5714 BFGS: 178 14:46:19 -102.789283 0.4354 BFGS: 179 14:46:19 -102.789233 0.5653 BFGS: 180 14:46:19 -102.789347 0.3520 BFGS: 181 14:46:20 -102.789328 0.5646 BFGS: 182 14:46:20 -102.789357 0.2810 BFGS: 183 14:46:20 -102.789352 0.5651 BFGS: 184 14:46:21 -102.789360 0.2277 BFGS: 185 14:46:21 -102.789359 0.5661 BFGS: 186 14:46:22 -102.789361 0.1973 BFGS: 187 14:46:22 -102.789362 0.1837 BFGS: 188 14:46:23 -102.789364 0.5774 BFGS: 189 14:46:23 -102.789365 0.2150 BFGS: 190 14:46:24 -102.789365 0.2000 BFGS: 191 14:46:24 -102.789365 0.5752 BFGS: 192 14:46:24 -102.789365 0.1751 BFGS: 193 14:46:25 -102.789366 0.1727 BFGS: 194 14:46:25 -102.789366 0.1321 BFGS: 195 14:46:25 -102.789366 0.5771 BFGS: 196 14:46:26 -102.789366 0.1265 BFGS: 197 14:46:26 -102.789366 0.1288 BFGS: 198 14:46:26 -102.789366 0.1244 BFGS: 199 14:46:27 -102.789366 0.1103 BFGS: 200 14:46:27 -102.789366 0.5748 BFGS: 201 14:46:27 -102.789366 0.1097 BFGS: 202 14:46:27 -102.789366 0.1009 BFGS: 203 14:46:28 -102.789366 0.5751 BFGS: 204 14:46:28 -102.789366 0.0926 BFGS: 205 14:46:28 -102.789366 0.5750 BFGS: 206 14:46:28 -102.789366 0.1228 BFGS: 207 14:46:29 -102.789366 0.1200 BFGS: 208 14:46:29 -102.789366 0.5751 BFGS: 209 14:46:29 -102.789366 0.0777 BFGS: 210 14:46:29 -102.789366 0.0767 BFGS: 211 14:46:30 -102.789366 0.0895 BFGS: 212 14:46:30 -102.789366 0.1093 BFGS: 213 14:46:30 -102.789367 0.1400 BFGS: 214 14:46:30 -102.789367 0.1699 BFGS: 215 14:46:30 -102.789368 0.2017 BFGS: 216 14:46:30 -102.789371 0.2336 BFGS: 217 14:46:31 -102.789376 0.2656 BFGS: 218 14:46:31 -102.789387 0.2956 BFGS: 219 14:46:31 -102.789413 0.3192 BFGS: 220 14:46:31 -102.789459 0.3274 BFGS: 221 14:46:32 -102.789520 0.3134 BFGS: 222 14:46:32 -102.789559 0.2911 BFGS: 223 14:46:32 -102.789567 0.2826 BFGS: 224 14:46:32 -102.789567 0.2836 BFGS: 225 14:46:33 -102.789567 0.2846 BFGS: 226 14:46:33 -102.789567 0.2859 BFGS: 227 14:46:33 -102.789567 0.2860 BFGS: 228 14:46:33 -102.789567 0.2874 BFGS: 229 14:46:33 -102.789567 0.2887 BFGS: 230 14:46:34 -102.789568 0.2914 BFGS: 231 14:46:34 -102.789570 0.2958 BFGS: 232 14:46:34 -102.789575 0.3034 BFGS: 233 14:46:34 -102.789588 0.3164 BFGS: 234 14:46:34 -102.789619 0.3370 BFGS: 235 14:46:34 -102.789683 0.3625 BFGS: 236 14:46:34 -102.789779 0.3776 BFGS: 237 14:46:35 -102.789858 0.3681 BFGS: 238 14:46:35 -102.789885 0.3506 BFGS: 239 14:46:35 -102.789888 0.3429 BFGS: 240 14:46:35 -102.789888 0.3418 BFGS: 241 14:46:36 -102.789888 0.3417 BFGS: 242 14:46:36 -102.789888 0.3417 BFGS: 243 14:46:36 -102.789888 0.3416 BFGS: 244 14:46:36 -102.789888 0.3416 BFGS: 245 14:46:36 -102.789888 0.3414 BFGS: 246 14:46:36 -102.789888 0.3410 BFGS: 247 14:46:36 -102.789889 0.3402 BFGS: 248 14:46:37 -102.789889 0.3384 BFGS: 249 14:46:37 -102.789891 0.3339 BFGS: 250 14:46:37 -102.789896 0.3196 BFGS: 251 14:46:37 -102.789905 0.2858 BFGS: 252 14:46:37 -102.789844 0.6371 BFGS: 253 14:46:37 -102.789923 0.2086 BFGS: 254 14:46:38 -102.789925 0.6463 BFGS: 255 14:46:38 -102.789932 0.2006 BFGS: 256 14:46:38 -102.789934 0.1785 BFGS: 257 14:46:38 -102.789934 0.6472 BFGS: 258 14:46:38 -102.789934 0.1677 BFGS: 259 14:46:39 -102.789934 0.1565 BFGS: 260 14:46:39 -102.789930 0.6470 BFGS: 261 14:46:39 -102.789934 0.6475 BFGS: 262 14:46:39 -102.758072 3.4005 BFGS: 263 14:46:40 -102.796017 0.7519 BFGS: 264 14:46:40 -102.789029 0.5934 BFGS: 265 14:46:40 -102.789836 0.3614 BFGS: 266 14:46:40 -102.789742 0.6299 BFGS: 267 14:46:40 -102.789908 0.3072 BFGS: 268 14:46:41 -102.789915 0.6434 BFGS: 269 14:46:41 -102.789920 0.2849 BFGS: 270 14:46:41 -102.789927 0.2614 BFGS: 271 14:46:41 -102.789777 0.6401 BFGS: 272 14:46:41 -102.789902 0.6451 BFGS: 273 14:46:42 -100.816056 67.3599 BFGS: 274 14:46:42 -102.796340 0.5306 BFGS: 275 14:46:42 -102.789914 0.2879 BFGS: 276 14:46:42 -102.789509 0.6517 BFGS: 277 14:46:42 -102.789833 0.6492 BFGS: 278 14:46:43 -101.478905 57.9888 BFGS: 279 14:46:43 -102.792228 0.4423 BFGS: 280 14:46:43 -102.789919 0.2867 BFGS: 281 14:46:43 -102.789408 0.6490 BFGS: 282 14:46:44 -102.789801 0.6483 BFGS: 283 14:46:44 -102.327148 34.1283 BFGS: 284 14:46:44 -102.796344 0.5277 BFGS: 285 14:46:44 -102.789900 0.6537 BFGS: 286 14:46:44 -102.789819 0.3785 BFGS: 287 14:46:45 -102.789874 0.3441 BFGS: 288 14:46:45 -102.789122 0.6530 BFGS: 289 14:46:45 -102.789739 0.6496 BFGS: 290 14:46:45 -101.589979 55.7312 BFGS: 291 14:46:45 -102.789786 0.3939 BFGS: 292 14:46:46 -102.789920 0.6497 BFGS: 293 14:46:46 -102.789853 0.3589 BFGS: 294 14:46:46 -102.789888 0.3316 BFGS: 295 14:46:46 -102.789272 0.6480 BFGS: 296 14:46:46 -102.789780 0.6487 BFGS: 297 14:46:47 -102.320292 34.5990 BFGS: 298 14:46:47 -102.792203 0.4560 BFGS: 299 14:46:47 -102.789932 0.2201 BFGS: 300 14:46:47 -102.789562 0.6505 BFGS: 301 14:46:47 -102.789845 0.6493 BFGS: 302 14:46:48 -102.404140 29.7505 BFGS: 303 14:46:48 -102.796265 0.5485 BFGS: 304 14:46:48 -102.789934 0.6519 BFGS: 305 14:46:48 -102.789781 0.3970 BFGS: 306 14:46:48 -102.789847 0.3626 BFGS: 307 14:46:49 -102.788944 0.6552 BFGS: 308 14:46:49 -102.789696 0.6503 BFGS: 309 14:46:49 -102.274627 37.6805 BFGS: 310 14:46:49 -102.789775 0.4021 BFGS: 311 14:46:49 -102.789898 0.6505 BFGS: 312 14:46:50 -102.789852 0.3604 BFGS: 313 14:46:50 -102.789892 0.3280 BFGS: 314 14:46:50 -102.789276 0.6532 BFGS: 315 14:46:50 -102.789778 0.6501 BFGS: 316 14:46:50 -102.380077 31.3788 BFGS: 317 14:46:50 -102.796337 0.5281 BFGS: 318 14:46:51 -102.789884 0.6514 BFGS: 319 14:46:51 -102.789820 0.3784 BFGS: 320 14:46:51 -102.789877 0.3408 BFGS: 321 14:46:51 -102.789128 0.6545 BFGS: 322 14:46:51 -102.789738 0.6505 BFGS: 323 14:46:51 -102.365610 32.3515 BFGS: 324 14:46:51 -102.792213 0.4508 BFGS: 325 14:46:51 -102.789914 0.6500 BFGS: 326 14:46:51 -102.789820 0.3794 BFGS: 327 14:46:52 -102.789871 0.3462 BFGS: 328 14:46:52 -102.789103 0.6559 BFGS: 329 14:46:52 -102.789734 0.6506 BFGS: 330 14:46:52 -102.407651 29.7165 BFGS: 331 14:46:52 -102.792192 0.4579 BFGS: 332 14:46:52 -102.789912 0.6497 BFGS: 333 14:46:52 -102.789811 0.3842 BFGS: 334 14:46:52 -102.789867 0.3497 BFGS: 335 14:46:52 -102.789065 0.6567 BFGS: 336 14:46:52 -102.789724 0.6509 BFGS: 337 14:46:52 -102.405735 29.8614 BFGS: 338 14:46:53 -102.792200 0.4550 BFGS: 339 14:46:53 -102.789905 0.6497 BFGS: 340 14:46:53 -102.789816 0.3815 BFGS: 341 14:46:53 -102.789871 0.3465 BFGS: 342 14:46:53 -102.789092 0.6567 BFGS: 343 14:46:53 -102.789730 0.6510 BFGS: 344 14:46:53 -102.393972 30.6395 BFGS: 345 14:46:53 -102.792202 0.4541 BFGS: 346 14:46:53 -102.789910 0.6497 BFGS: 347 14:46:53 -102.789816 0.3815 BFGS: 348 14:46:53 -102.789870 0.3472 BFGS: 349 14:46:54 -102.789088 0.6570 BFGS: 350 14:46:54 -102.789730 0.6511 BFGS: 351 14:46:54 -102.379115 31.6061 BFGS: 352 14:46:54 -102.792211 0.4508 BFGS: 353 14:46:54 -102.789909 0.6497 BFGS: 354 14:46:54 -102.789820 0.3792 BFGS: 355 14:46:54 -102.789873 0.3453 BFGS: 356 14:46:54 -102.789107 0.6570 BFGS: 357 14:46:54 -102.789734 0.6512 BFGS: 358 14:46:54 -102.360373 32.8061 BFGS: 359 14:46:54 -102.792218 0.4484 BFGS: 360 14:46:54 -102.789911 0.6497 BFGS: 361 14:46:55 -102.789823 0.3780 BFGS: 362 14:46:55 -102.789873 0.3448 BFGS: 363 14:46:55 -102.789114 0.6571 BFGS: 364 14:46:55 -102.789737 0.6512 BFGS: 365 14:46:55 -102.339145 34.1430 BFGS: 366 14:46:55 -102.792227 0.4452 BFGS: 367 14:46:55 -102.789912 0.6497 BFGS: 368 14:46:55 -102.789826 0.3759 BFGS: 369 14:46:55 -102.789875 0.3433 BFGS: 370 14:46:55 -102.789131 0.6570 BFGS: 371 14:46:55 -102.789741 0.6513 BFGS: 372 14:46:56 -102.314814 35.6471 BFGS: 373 14:46:56 -102.792235 0.4422 BFGS: 374 14:46:56 -102.789914 0.6497 BFGS: 375 14:46:56 -102.789830 0.3742 BFGS: 376 14:46:56 -102.789876 0.3423 BFGS: 377 14:46:56 -102.789143 0.6570 BFGS: 378 14:46:56 -102.789744 0.6513 BFGS: 379 14:46:56 -102.287743 37.2854 BFGS: 380 14:46:56 -102.791039 0.4345 BFGS: 381 14:46:56 -102.789920 0.6500 BFGS: 382 14:46:56 -102.789832 0.3728 BFGS: 383 14:46:57 -102.789876 0.3422 BFGS: 384 14:46:57 -102.789148 0.6567 BFGS: 385 14:46:57 -102.789746 0.6513 BFGS: 386 14:46:57 -102.281172 37.6501 BFGS: 387 14:46:57 -102.789742 0.4148 BFGS: 388 14:46:57 -102.789934 0.1974 BFGS: 389 14:46:57 -102.789620 0.6521 BFGS: 390 14:46:57 -102.789864 0.6506 BFGS: 391 14:46:57 -99.630347 25.2768 BFGS: 392 14:46:57 -102.795893 0.8605 BFGS: 393 14:46:57 -102.789198 0.6483 BFGS: 394 14:46:57 -102.789784 0.3974 BFGS: 395 14:46:58 -102.789844 0.6499 BFGS: 396 14:46:58 -102.789867 0.3495 BFGS: 397 14:46:58 -102.789909 0.3058 BFGS: 398 14:46:58 -102.789416 0.6542 BFGS: 399 14:46:58 -102.789810 0.6513 BFGS: 400 14:46:58 -100.363206 61.4020 BFGS: 401 14:46:58 -102.796346 0.5233 BFGS: 402 14:46:58 -102.789914 0.6509 BFGS: 403 14:46:58 -102.789816 0.3810 BFGS: 404 14:46:58 -102.789869 0.3481 BFGS: 405 14:46:58 -102.789078 0.6568 BFGS: 406 14:46:59 -102.789727 0.6516 BFGS: 407 14:46:59 -101.289731 59.6585 BFGS: 408 14:46:59 -102.789796 0.3911 BFGS: 409 14:46:59 -102.789914 0.6514 BFGS: 410 14:46:59 -102.789858 0.3552 BFGS: 411 14:46:59 -102.789892 0.3270 BFGS: 412 14:46:59 -102.789290 0.6526 BFGS: 413 14:46:59 -102.789782 0.6508 BFGS: 414 14:46:59 -100.923353 63.7432 BFGS: 415 14:46:59 -102.789752 0.4043 BFGS: 416 14:46:59 -102.789917 0.2702 BFGS: 417 14:47:00 -102.789280 0.6616 BFGS: 418 14:47:00 -102.789766 0.6519 BFGS: 419 14:47:00 -101.966706 53.4972 BFGS: 420 14:47:00 -102.789795 0.3898 BFGS: 421 14:47:00 -102.789934 0.1738 BFGS: 422 14:47:00 -102.789727 0.6514 BFGS: 423 14:47:00 -102.789892 0.6507 BFGS: 424 14:47:00 -100.852027 62.7785 BFGS: 425 14:47:00 -102.735803 5.2078 BFGS: 426 14:47:00 -102.767057 3.3965 BFGS: 427 14:47:00 -102.777195 1.7414 BFGS: 428 14:47:01 -102.789086 0.3108 BFGS: 429 14:47:01 -102.789158 0.7606 BFGS: 430 14:47:01 -102.795471 0.9435 BFGS: 431 14:47:01 -102.789841 0.3128 BFGS: 432 14:47:01 -102.789553 0.6940 BFGS: 433 14:47:01 -102.789866 0.6742 BFGS: 434 14:47:01 -102.679963 10.8155 BFGS: 435 14:47:01 -102.796454 0.7419 BFGS: 436 14:47:01 -102.789594 0.6735 BFGS: 437 14:47:01 -102.792213 0.4281 BFGS: 438 14:47:01 -102.789867 0.3171 BFGS: 439 14:47:01 -102.789222 0.6851 BFGS: 440 14:47:02 -102.789776 0.6741 BFGS: 441 14:47:02 -99.153793 6.5414 BFGS: 442 14:47:02 -102.381053 30.7006 BFGS: 443 14:47:02 -101.585348 16.6583 BFGS: 444 14:47:02 -102.300581 5.5255 BFGS: 445 14:47:02 -102.518063 2.8945 BFGS: 446 14:47:02 -102.570872 2.7985 BFGS: 447 14:47:02 -102.650149 4.0601 BFGS: 448 14:47:02 -102.685462 3.0533 BFGS: 449 14:47:02 -102.713144 2.9197 BFGS: 450 14:47:02 -102.737062 2.3906 BFGS: 451 14:47:03 -102.746683 2.2917 BFGS: 452 14:47:03 -102.760755 1.6644 BFGS: 453 14:47:03 -102.766514 0.9903 BFGS: 454 14:47:03 -102.769738 0.8922 BFGS: 455 14:47:03 -102.775836 0.7024 BFGS: 456 14:47:03 -102.778383 0.6636 BFGS: 457 14:47:03 -102.784841 0.5405 BFGS: 458 14:47:03 -102.778882 2.5834 BFGS: 459 14:47:03 -102.795448 0.5234 BFGS: 460 14:47:03 -102.788029 0.6856 BFGS: 461 14:47:03 -102.789188 0.6635 BFGS: 462 14:47:04 -101.984895 52.1400 BFGS: 463 14:47:04 -102.789704 0.6438 BFGS: 464 14:47:04 -102.789769 0.3859 BFGS: 465 14:47:04 -102.789863 0.3292 BFGS: 466 14:47:04 -102.789132 0.6869 BFGS: 467 14:47:04 -102.789743 0.6706 BFGS: 468 14:47:04 -102.103936 46.7565 BFGS: 469 14:47:04 -102.789761 0.3958 BFGS: 470 14:47:04 -102.789914 0.2341 BFGS: 471 14:47:04 -102.789474 0.6746 BFGS: 472 14:47:04 -102.789813 0.6690 BFGS: 473 14:47:05 -100.664936 64.0239 BFGS: 474 14:47:05 -102.792191 0.4169 BFGS: 475 14:47:05 -102.789896 0.2899 BFGS: 476 14:47:05 -102.789287 0.6763 BFGS: 477 14:47:05 -102.789775 0.6727 BFGS: 478 14:47:05 -99.823909 37.5494 BFGS: 479 14:47:05 -102.795925 0.5985 BFGS: 480 14:47:05 -102.789835 0.6697 BFGS: 481 14:47:05 -102.796352 0.5018 BFGS: 482 14:47:05 -102.789826 0.3521 BFGS: 483 14:47:05 -102.789580 0.6710 BFGS: 484 14:47:06 -102.789920 0.2296 BFGS: 485 14:47:06 -102.789847 0.6713 BFGS: 486 14:47:06 -102.789917 0.6707 BFGS: 487 14:47:06 -99.296077 4.4381 BFGS: 488 14:47:06 -102.430024 27.4634 BFGS: 489 14:47:06 -102.058974 9.0158 BFGS: 490 14:47:06 -102.429215 6.2189 BFGS: 491 14:47:06 -102.658454 3.1547 BFGS: 492 14:47:06 -102.721617 1.9611 BFGS: 493 14:47:06 -102.771939 1.3424 BFGS: 494 14:47:06 -102.731977 6.5867 BFGS: 495 14:47:07 -102.781069 1.2883 BFGS: 496 14:47:07 -102.785414 1.0699 BFGS: 497 14:47:07 -102.767147 4.5978 BFGS: 498 14:47:07 -102.788730 0.3029 BFGS: 499 14:47:07 -102.788812 0.8554 BFGS: 500 14:47:07 -102.789498 0.2657 BFGS: 501 14:47:07 -102.789829 0.2704 BFGS: 502 14:47:07 -102.789799 0.6439 BFGS: 503 14:47:07 -102.789898 0.2313 BFGS: 504 14:47:07 -102.789889 0.6570 BFGS: 505 14:47:07 -102.789903 0.1802 BFGS: 506 14:47:07 -102.789906 0.1385 BFGS: 507 14:47:08 -102.789903 0.6731 BFGS: 508 14:47:08 -102.789906 0.0578 BFGS: 509 14:47:08 -102.789906 0.6769 BFGS: 510 14:47:08 -102.789907 0.0699 BFGS: 511 14:47:08 -102.789910 0.0641 BFGS: 512 14:47:08 -102.789920 0.6532 BFGS: 513 14:47:08 -102.789926 0.6397 BFGS: 514 14:47:08 -102.789929 0.1339 BFGS: 515 14:47:08 -102.789930 0.1330 BFGS: 516 14:47:08 -102.789931 0.1267 BFGS: 517 14:47:08 -102.789931 0.1199 BFGS: 518 14:47:09 -102.789931 0.1102 BFGS: 519 14:47:09 -102.789931 0.0891 BFGS: 520 14:47:09 -102.789931 0.6369 BFGS: 521 14:47:09 -102.789931 0.0841 BFGS: 522 14:47:09 -102.789931 0.0744 BFGS: 523 14:47:09 -102.789931 0.6378 BFGS: 524 14:47:09 -102.789931 0.6374 BFGS: 525 14:47:09 -102.789929 0.2151 BFGS: 526 14:47:09 -102.789930 0.1865 BFGS: 527 14:47:09 -102.789929 0.6407 BFGS: 528 14:47:09 -102.789931 0.1493 BFGS: 529 14:47:10 -102.789931 0.0447 BFGS: 530 14:47:10 -102.789930 0.6384 BFGS: 531 14:47:10 -102.789931 0.6378 BFGS: 532 14:47:10 -102.789918 0.2845 BFGS: 533 14:47:10 -102.789927 0.2411 BFGS: 534 14:47:10 -102.789921 0.6475 BFGS: 535 14:47:10 -102.789930 0.1709 BFGS: 536 14:47:10 -102.789929 0.6397 BFGS: 537 14:47:10 -102.789931 0.1206 BFGS: 538 14:47:10 -102.789931 0.6383 BFGS: 539 14:47:10 -102.789931 0.0893 BFGS: 540 14:47:10 -102.789931 0.6379 BFGS: 541 14:47:11 -102.789931 0.0773 BFGS: 542 14:47:11 -102.789931 0.0694 BFGS: 543 14:47:11 -102.789931 0.6369 BFGS: 544 14:47:11 -102.789931 0.6373 BFGS: 545 14:47:11 -102.789930 0.1404 BFGS: 546 14:47:11 -102.789931 0.1189 BFGS: 547 14:47:11 -102.789931 0.6363 BFGS: 548 14:47:11 -102.789931 0.0857 BFGS: 549 14:47:11 -102.789931 0.0443 BFGS: 550 14:47:11 -102.789931 0.6370 BFGS: 551 14:47:11 -102.789931 0.6371 BFGS: 552 14:47:12 -102.789929 0.1737 BFGS: 553 14:47:12 -102.789931 0.1506 BFGS: 554 14:47:12 -102.789931 0.6357 BFGS: 555 14:47:12 -102.789931 0.1180 BFGS: 556 14:47:12 -102.789931 0.0517 BFGS: 557 14:47:12 -102.789931 0.6367 BFGS: 558 14:47:12 -102.789931 0.6370 BFGS: 559 14:47:12 -102.789927 0.2054 BFGS: 560 14:47:12 -102.789930 0.1785 BFGS: 561 14:47:12 -102.789930 0.6347 BFGS: 562 14:47:12 -102.789931 0.1191 BFGS: 563 14:47:13 -102.789931 0.6368 BFGS: 564 14:47:13 -102.789931 0.0668 BFGS: 565 14:47:13 -102.789931 0.6372 BFGS: 566 14:47:13 -102.789931 0.0226 BFGS: 567 14:47:13 -102.789931 0.0107 BFGS: 568 14:47:13 -102.789931 0.6408 BFGS: 569 14:47:13 -102.789931 0.0469 BFGS: 570 14:47:13 -102.789931 0.0694 BFGS: 571 14:47:13 -102.789933 0.1236 BFGS: 572 14:47:13 -102.789934 0.1341 BFGS: 573 14:47:13 -102.789934 0.1373 BFGS: 574 14:47:13 -102.789934 0.1370 BFGS: 575 14:47:14 -102.789934 0.1362 BFGS: 576 14:47:14 -102.789935 0.1327 BFGS: 577 14:47:14 -102.789935 0.1219 BFGS: 578 14:47:14 -102.789935 0.0086 BFGS: 579 14:47:14 -102.789935 0.0760 BFGS: 580 14:47:14 -102.789935 0.6477 BFGS: 581 14:47:14 -102.789935 0.0828 BFGS: 582 14:47:14 -102.789935 0.0831 BFGS: 583 14:47:14 -102.789935 0.0772 BFGS: 584 14:47:14 -102.789935 0.0670 BFGS: 585 14:47:14 -102.789935 0.6477 BFGS: 586 14:47:14 -102.789935 0.0619 BFGS: 587 14:47:15 -102.789935 0.0568 BFGS: 588 14:47:15 -102.789935 0.6474 BFGS: 589 14:47:15 -102.789935 0.0518 BFGS: 590 14:47:15 -102.789935 0.0468 BFGS: 591 14:47:15 -102.789935 0.6475 BFGS: 592 14:47:15 -102.789935 0.0432 BFGS: 593 14:47:15 -102.789935 0.0397 BFGS: 594 14:47:15 -102.789935 0.0360 BFGS: 595 14:47:15 -102.789935 0.0322 BFGS: 596 14:47:15 -102.789935 0.0283 BFGS: 597 14:47:15 -102.789935 0.0244 BFGS: 598 14:47:16 -102.789935 0.0205 BFGS: 599 14:47:16 -102.789935 0.0167 BFGS: 600 14:47:16 -102.789935 0.0132 BFGS: 601 14:47:16 -102.789935 0.0101 BFGS: 602 14:47:16 -102.789935 0.0075 BFGS: 603 14:47:16 -102.789935 0.0053 BFGS: 604 14:47:16 -102.789935 0.0037 BFGS: 605 14:47:16 -102.789935 0.0025 BFGS: 606 14:47:16 -102.789935 0.0017 BFGS: 607 14:47:16 -102.789935 0.0011 BFGS: 608 14:47:16 -102.789935 0.0007 BFGS: 609 14:47:16 -102.789935 0.0005 BFGS: 610 14:47:17 -102.789935 0.0003 BFGS: 611 14:47:17 -102.789935 0.0002 BFGS: 612 14:47:17 -102.789935 0.0001 BFGS: 613 14:47:17 -102.789935 0.0001 BFGS: 614 14:47:17 -102.789935 0.0000 BFGS: 615 14:47:17 -102.789935 0.0000 BFGS: 616 14:47:17 -102.789935 0.0000 BFGS: 617 14:47:17 -102.789935 0.0000 BFGS: 618 14:47:17 -102.789935 0.0000 BFGS: 619 14:47:17 -102.789935 0.0000 BFGS: 620 14:47:17 -102.789935 0.0000 BFGS: 621 14:47:18 -102.789935 0.0000 BFGS: 622 14:47:18 -102.789935 0.0000 BFGS: 623 14:47:18 -102.789935 0.0000 BFGS: 624 14:47:18 -102.789935 0.0000 BFGS: 625 14:47:18 -102.789935 0.0000 BFGS: 626 14:47:18 -102.789935 0.0000 BFGS: 627 14:47:18 -102.789935 0.0000 BFGS: 628 14:47:18 -102.789935 0.0000 BFGS: 629 14:47:18 -102.789935 0.0000 BFGS: 630 14:47:18 -102.789935 0.0000 BFGS: 631 14:47:18 -102.789935 0.0000 BFGS: 632 14:47:18 -102.789935 0.0000 BFGS: 633 14:47:19 -102.789935 0.0000 BFGS: 634 14:47:19 -102.789935 0.0000 BFGS: 635 14:47:19 -102.789935 0.0000 Minimization converged after 635 steps. Maximum force component: 5.858795385181418e-09 eV/Angstrom Maximum stress component: 4.4587315309253223e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N'] basis = [[0. 0. 0. ] [0.5 0. 0. ] [0. 0.5 0. ] [0.74393261 0. 0.5 ] [0.25606739 0. 0.5 ] [0.72232428 0.5 0. ] [0.27767572 0.5 0. ] [0.86469945 0.75014545 0.23257107] [0.13530055 0.24985455 0.23257107] [0.13530055 0.75014545 0.76742893] [0.86469945 0.24985455 0.76742893] [0.62386611 0.7749716 0.7547613 ] [0.37613389 0.2250284 0.7547613 ] [0.37613389 0.7749716 0.2452387 ] [0.62386611 0.2250284 0.2452387 ]] cellpar = Cell([7.478242740296379, 3.6726985212027263, 3.405618794756144]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.36307712e-09 0.00000000e+00 0.00000000e+00] [ 2.36307712e-09 0.00000000e+00 0.00000000e+00] [ 3.12010136e-09 0.00000000e+00 0.00000000e+00] [-3.12010136e-09 0.00000000e+00 0.00000000e+00] [ 5.85879539e-09 -4.54679869e-09 -4.25256678e-09] [-5.85879539e-09 4.54679869e-09 -4.25256678e-09] [-5.85879539e-09 -4.54679869e-09 4.25256678e-09] [ 5.85879539e-09 4.54679869e-09 4.25256678e-09] [ 7.50960980e-10 1.99911050e-09 -6.30930345e-11] [-7.50960980e-10 -1.99911050e-09 -6.30930345e-11] [-7.50960980e-10 1.99911050e-09 6.30930345e-11] [ 7.50960980e-10 -1.99911050e-09 6.30930345e-11]] stress = [ 4.45873153e-10 -1.02617998e-10 1.77472860e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.749322486772701 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0