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 16:15:52 -98.828709 12.313249 BFGS: 1 16:15:53 -97.614247 20.737397 BFGS: 2 16:15:53 -100.329051 10.765418 BFGS: 3 16:15:54 -101.480643 9.867236 BFGS: 4 16:15:55 -101.468168 15.664208 BFGS: 5 16:15:55 -101.466753 6.989742 BFGS: 6 16:15:56 -102.054969 6.236976 BFGS: 7 16:15:57 -100.613256 13.081010 BFGS: 8 16:15:57 -102.037426 6.680607 BFGS: 9 16:15:58 -101.919240 6.151732 BFGS: 10 16:15:59 -102.444090 3.411445 BFGS: 11 16:16:00 -101.797462 11.085868 BFGS: 12 16:16:00 -102.608194 2.093960 BFGS: 13 16:16:01 -102.614008 3.311995 BFGS: 14 16:16:02 -102.633156 5.417944 BFGS: 15 16:16:02 -102.612494 4.200041 BFGS: 16 16:16:03 -102.661040 2.004905 BFGS: 17 16:16:03 -102.666812 1.706326 BFGS: 18 16:16:04 -102.679494 1.806940 BFGS: 19 16:16:04 -102.693609 1.240009 BFGS: 20 16:16:05 -102.719807 0.803928 BFGS: 21 16:16:05 -102.733714 0.841181 BFGS: 22 16:16:06 -102.751772 1.042265 BFGS: 23 16:16:06 -102.766045 1.064806 BFGS: 24 16:16:07 -102.776639 0.804103 BFGS: 25 16:16:07 -102.782130 0.336650 BFGS: 26 16:16:08 -102.783398 0.298489 BFGS: 27 16:16:09 -102.784543 0.324459 BFGS: 28 16:16:09 -102.791096 1.257245 BFGS: 29 16:16:10 -102.794199 0.790494 BFGS: 30 16:16:11 -102.787205 0.412615 BFGS: 31 16:16:11 -102.788175 0.478903 BFGS: 32 16:16:12 -102.764560 3.268193 BFGS: 33 16:16:12 -102.795554 0.645838 BFGS: 34 16:16:13 -102.788411 0.502457 BFGS: 35 16:16:13 -102.789299 0.560749 BFGS: 36 16:16:14 -102.773943 2.452833 BFGS: 37 16:16:15 -102.788101 1.154248 BFGS: 38 16:16:15 -102.793515 1.361019 BFGS: 39 16:16:16 -102.789072 0.304812 BFGS: 40 16:16:16 -102.788515 0.593821 BFGS: 41 16:16:17 -102.789332 0.568964 BFGS: 42 16:16:17 -102.653051 12.583154 BFGS: 43 16:16:18 -102.794761 0.575308 BFGS: 44 16:16:18 -102.788877 0.747525 BFGS: 45 16:16:19 -102.795582 0.468380 BFGS: 46 16:16:19 -102.789132 0.364713 BFGS: 47 16:16:20 -102.789098 0.631493 BFGS: 48 16:16:20 -102.789220 0.326235 BFGS: 49 16:16:21 -102.789256 0.202462 BFGS: 50 16:16:21 -102.789148 0.630883 BFGS: 51 16:16:22 -102.789249 0.633690 BFGS: 52 16:16:22 -102.704464 8.168312 BFGS: 53 16:16:23 -102.795904 0.739659 BFGS: 54 16:16:24 -102.788902 0.637654 BFGS: 55 16:16:24 -102.789173 0.407107 BFGS: 56 16:16:25 -102.789325 0.283607 BFGS: 57 16:16:25 -102.788698 0.618892 BFGS: 58 16:16:26 -102.789184 0.631457 BFGS: 59 16:16:26 -101.065533 61.983281 BFGS: 60 16:16:27 -102.789229 0.415030 BFGS: 61 16:16:27 -102.789388 0.632625 BFGS: 62 16:16:28 -102.789312 0.379219 BFGS: 63 16:16:28 -102.789348 0.351106 BFGS: 64 16:16:29 -102.788753 0.655825 BFGS: 65 16:16:29 -102.789213 0.640337 BFGS: 66 16:16:30 -102.779532 2.521222 BFGS: 67 16:16:31 -102.795687 0.828225 BFGS: 68 16:16:31 -102.787801 0.682111 BFGS: 69 16:16:32 -102.789195 0.651038 BFGS: 70 16:16:32 -102.747177 5.066420 BFGS: 71 16:16:33 -102.795669 0.822681 BFGS: 72 16:16:34 -102.788494 0.663635 BFGS: 73 16:16:34 -102.789190 0.378925 BFGS: 74 16:16:35 -102.789192 0.652923 BFGS: 75 16:16:35 -102.789256 0.336652 BFGS: 76 16:16:36 -102.789292 0.290036 BFGS: 77 16:16:36 -102.788903 0.638349 BFGS: 78 16:16:37 -102.789215 0.643742 BFGS: 79 16:16:37 -102.510135 23.427282 BFGS: 80 16:16:38 -102.795559 0.560152 BFGS: 81 16:16:38 -102.789251 0.660317 BFGS: 82 16:16:39 -102.789104 0.403423 BFGS: 83 16:16:39 -102.789179 0.370552 BFGS: 84 16:16:40 -102.788172 0.629715 BFGS: 85 16:16:40 -102.788980 0.639745 BFGS: 86 16:16:41 -102.314501 36.051432 BFGS: 87 16:16:42 -102.789081 0.375503 BFGS: 88 16:16:42 -102.789077 0.655549 BFGS: 89 16:16:43 -102.789182 0.314069 BFGS: 90 16:16:43 -102.789215 0.221483 BFGS: 91 16:16:44 -102.789159 0.640949 BFGS: 92 16:16:44 -102.789192 0.644056 BFGS: 93 16:16:45 -101.232937 60.092724 BFGS: 94 16:16:45 -102.791639 0.456246 BFGS: 95 16:16:46 -102.789323 0.336356 BFGS: 96 16:16:46 -102.788705 0.638113 BFGS: 97 16:16:47 -102.789211 0.638500 BFGS: 98 16:16:47 -102.017063 49.484751 BFGS: 99 16:16:48 -102.789222 0.415429 BFGS: 100 16:16:49 -102.789374 0.284132 BFGS: 101 16:16:49 -102.788854 0.638875 BFGS: 102 16:16:50 -102.789251 0.639383 BFGS: 103 16:16:50 -102.242382 39.559926 BFGS: 104 16:16:51 -102.791609 0.462223 BFGS: 105 16:16:51 -102.789379 0.285079 BFGS: 106 16:16:52 -102.788860 0.642729 BFGS: 107 16:16:52 -102.789257 0.641703 BFGS: 108 16:16:53 -102.180209 43.178279 BFGS: 109 16:16:53 -102.791630 0.453004 BFGS: 110 16:16:54 -102.789383 0.279841 BFGS: 111 16:16:55 -102.788895 0.646344 BFGS: 112 16:16:55 -102.789268 0.644094 BFGS: 113 16:16:56 -102.084228 48.173245 BFGS: 114 16:16:56 -102.789131 0.422279 BFGS: 115 16:16:57 -102.789371 0.300969 BFGS: 116 16:16:58 -102.788707 0.650179 BFGS: 117 16:16:58 -102.789213 0.646275 BFGS: 118 16:16:59 -102.059417 49.273666 BFGS: 119 16:16:59 -102.789150 0.405755 BFGS: 120 16:17:00 -102.789374 0.154448 BFGS: 121 16:17:00 -102.789211 0.648939 BFGS: 122 16:17:01 -102.789347 0.648307 BFGS: 123 16:17:02 -101.508708 60.321997 BFGS: 124 16:17:02 -102.787277 0.970017 BFGS: 125 16:17:03 -102.788619 0.667480 BFGS: 126 16:17:03 -102.788670 0.489105 BFGS: 127 16:17:04 -102.788852 0.448840 BFGS: 128 16:17:04 -102.788837 0.603896 BFGS: 129 16:17:05 -102.789031 0.560591 BFGS: 130 16:17:06 -102.794938 1.060944 BFGS: 131 16:17:06 -102.795500 0.657594 BFGS: 132 16:17:07 -102.788480 0.620983 BFGS: 133 16:17:07 -102.789052 0.541903 BFGS: 134 16:17:08 -102.790577 1.662899 BFGS: 135 16:17:08 -102.795072 0.772367 BFGS: 136 16:17:09 -102.788016 0.638901 BFGS: 137 16:17:10 -102.788993 0.541822 BFGS: 138 16:17:10 -102.781449 2.544078 BFGS: 139 16:17:11 -102.795589 0.922839 BFGS: 140 16:17:11 -102.787553 0.658777 BFGS: 141 16:17:12 -102.788828 0.548452 BFGS: 142 16:17:12 -102.765757 3.869709 BFGS: 143 16:17:13 -102.794969 0.796270 BFGS: 144 16:17:14 -102.788142 0.586030 BFGS: 145 16:17:14 -102.789024 0.533558 BFGS: 146 16:17:15 -102.672024 11.143944 BFGS: 147 16:17:16 -102.795228 0.737748 BFGS: 148 16:17:16 -102.788783 0.537704 BFGS: 149 16:17:17 -102.789160 0.453671 BFGS: 150 16:17:17 -102.789096 0.532431 BFGS: 151 16:17:18 -102.789220 0.284643 BFGS: 152 16:17:18 -102.789188 0.532363 BFGS: 153 16:17:19 -102.789214 0.532333 BFGS: 154 16:17:19 -102.487885 23.607171 BFGS: 155 16:17:20 -102.795573 0.665286 BFGS: 156 16:17:20 -102.789187 0.537130 BFGS: 157 16:17:21 -102.789188 0.489684 BFGS: 158 16:17:22 -102.789275 0.426303 BFGS: 159 16:17:22 -102.788630 0.561466 BFGS: 160 16:17:23 -102.789099 0.549612 BFGS: 161 16:17:23 -102.493327 23.468344 BFGS: 162 16:17:24 -102.791567 0.566585 BFGS: 163 16:17:24 -102.789184 0.550832 BFGS: 164 16:17:25 -102.789259 0.454250 BFGS: 165 16:17:25 -102.789335 0.356399 BFGS: 166 16:17:26 -102.788976 0.565768 BFGS: 167 16:17:26 -102.789228 0.558630 BFGS: 168 16:17:27 -102.169605 43.837426 BFGS: 169 16:17:28 -102.789144 0.503647 BFGS: 170 16:17:28 -102.789313 0.560355 BFGS: 171 16:17:29 -102.789261 0.449326 BFGS: 172 16:17:29 -102.789312 0.408721 BFGS: 173 16:17:30 -102.788737 0.576130 BFGS: 174 16:17:31 -102.789158 0.564485 BFGS: 175 16:17:31 -102.690479 9.320376 BFGS: 176 16:17:32 -102.795266 0.732086 BFGS: 177 16:17:32 -102.788866 0.571351 BFGS: 178 16:17:33 -102.789283 0.435417 BFGS: 179 16:17:34 -102.789233 0.565312 BFGS: 180 16:17:34 -102.789347 0.351988 BFGS: 181 16:17:35 -102.789328 0.564632 BFGS: 182 16:17:35 -102.789357 0.281005 BFGS: 183 16:17:36 -102.789352 0.565107 BFGS: 184 16:17:37 -102.789360 0.227723 BFGS: 185 16:17:37 -102.789359 0.566087 BFGS: 186 16:17:38 -102.789361 0.197336 BFGS: 187 16:17:38 -102.789362 0.183736 BFGS: 188 16:17:39 -102.789364 0.577404 BFGS: 189 16:17:39 -102.789365 0.214961 BFGS: 190 16:17:40 -102.789365 0.199971 BFGS: 191 16:17:41 -102.789365 0.575195 BFGS: 192 16:17:41 -102.789365 0.175088 BFGS: 193 16:17:42 -102.789366 0.172673 BFGS: 194 16:17:42 -102.789366 0.132137 BFGS: 195 16:17:43 -102.789366 0.577055 BFGS: 196 16:17:43 -102.789366 0.126472 BFGS: 197 16:17:44 -102.789366 0.128800 BFGS: 198 16:17:45 -102.789366 0.124442 BFGS: 199 16:17:45 -102.789366 0.110325 BFGS: 200 16:17:46 -102.789366 0.574834 BFGS: 201 16:17:46 -102.789366 0.109696 BFGS: 202 16:17:47 -102.789366 0.100890 BFGS: 203 16:17:47 -102.789366 0.575108 BFGS: 204 16:17:48 -102.789366 0.092562 BFGS: 205 16:17:49 -102.789366 0.575045 BFGS: 206 16:17:49 -102.789366 0.122765 BFGS: 207 16:17:50 -102.789366 0.120018 BFGS: 208 16:17:50 -102.789366 0.575073 BFGS: 209 16:17:51 -102.789366 0.077731 BFGS: 210 16:17:52 -102.789366 0.076737 BFGS: 211 16:17:52 -102.789366 0.089451 BFGS: 212 16:17:53 -102.789366 0.109300 BFGS: 213 16:17:53 -102.789367 0.140022 BFGS: 214 16:17:54 -102.789367 0.169913 BFGS: 215 16:17:54 -102.789368 0.201726 BFGS: 216 16:17:55 -102.789371 0.233599 BFGS: 217 16:17:56 -102.789376 0.265564 BFGS: 218 16:17:56 -102.789387 0.295634 BFGS: 219 16:17:57 -102.789413 0.319237 BFGS: 220 16:17:57 -102.789459 0.327434 BFGS: 221 16:17:58 -102.789520 0.313445 BFGS: 222 16:17:58 -102.789559 0.291101 BFGS: 223 16:17:59 -102.789567 0.282620 BFGS: 224 16:18:00 -102.789567 0.283571 BFGS: 225 16:18:00 -102.789567 0.284568 BFGS: 226 16:18:01 -102.789567 0.285904 BFGS: 227 16:18:01 -102.789567 0.286049 BFGS: 228 16:18:02 -102.789567 0.287372 BFGS: 229 16:18:02 -102.789567 0.288705 BFGS: 230 16:18:03 -102.789568 0.291437 BFGS: 231 16:18:03 -102.789570 0.295760 BFGS: 232 16:18:04 -102.789575 0.303440 BFGS: 233 16:18:05 -102.789588 0.316408 BFGS: 234 16:18:05 -102.789619 0.337002 BFGS: 235 16:18:06 -102.789683 0.362482 BFGS: 236 16:18:06 -102.789779 0.377639 BFGS: 237 16:18:07 -102.789858 0.368073 BFGS: 238 16:18:07 -102.789885 0.350620 BFGS: 239 16:18:08 -102.789888 0.342939 BFGS: 240 16:18:09 -102.789888 0.341754 BFGS: 241 16:18:09 -102.789888 0.341712 BFGS: 242 16:18:10 -102.789888 0.341692 BFGS: 243 16:18:10 -102.789888 0.341637 BFGS: 244 16:18:11 -102.789888 0.341550 BFGS: 245 16:18:12 -102.789888 0.341370 BFGS: 246 16:18:12 -102.789888 0.341009 BFGS: 247 16:18:13 -102.789889 0.340217 BFGS: 248 16:18:13 -102.789889 0.338395 BFGS: 249 16:18:14 -102.789891 0.333908 BFGS: 250 16:18:14 -102.789896 0.319577 BFGS: 251 16:18:15 -102.789905 0.285764 BFGS: 252 16:18:15 -102.789844 0.637124 BFGS: 253 16:18:16 -102.789923 0.208631 BFGS: 254 16:18:17 -102.789925 0.646330 BFGS: 255 16:18:17 -102.789932 0.200629 BFGS: 256 16:18:18 -102.789934 0.178521 BFGS: 257 16:18:18 -102.789934 0.647167 BFGS: 258 16:18:19 -102.789934 0.167669 BFGS: 259 16:18:19 -102.789934 0.156457 BFGS: 260 16:18:20 -102.789930 0.647041 BFGS: 261 16:18:20 -102.789934 0.647466 BFGS: 262 16:18:21 -102.758072 3.400498 BFGS: 263 16:18:22 -102.796017 0.751886 BFGS: 264 16:18:22 -102.789029 0.593371 BFGS: 265 16:18:23 -102.789836 0.361353 BFGS: 266 16:18:23 -102.789742 0.629903 BFGS: 267 16:18:24 -102.789908 0.307227 BFGS: 268 16:18:25 -102.789915 0.643407 BFGS: 269 16:18:25 -102.789920 0.284901 BFGS: 270 16:18:26 -102.789927 0.261367 BFGS: 271 16:18:26 -102.789777 0.640105 BFGS: 272 16:18:27 -102.789902 0.645068 BFGS: 273 16:18:27 -100.816056 67.359893 BFGS: 274 16:18:28 -102.796340 0.530584 BFGS: 275 16:18:28 -102.789914 0.287917 BFGS: 276 16:18:29 -102.789509 0.651680 BFGS: 277 16:18:30 -102.789833 0.649151 BFGS: 278 16:18:30 -101.478905 57.988764 BFGS: 279 16:18:31 -102.792228 0.442255 BFGS: 280 16:18:31 -102.789919 0.286684 BFGS: 281 16:18:32 -102.789408 0.649028 BFGS: 282 16:18:32 -102.789801 0.648336 BFGS: 283 16:18:33 -102.327148 34.128273 BFGS: 284 16:18:34 -102.796344 0.527667 BFGS: 285 16:18:34 -102.789900 0.653650 BFGS: 286 16:18:35 -102.789819 0.378481 BFGS: 287 16:18:35 -102.789874 0.344085 BFGS: 288 16:18:36 -102.789122 0.652959 BFGS: 289 16:18:36 -102.789739 0.649642 BFGS: 290 16:18:37 -101.589979 55.731235 BFGS: 291 16:18:38 -102.789786 0.393892 BFGS: 292 16:18:38 -102.789920 0.649745 BFGS: 293 16:18:39 -102.789853 0.358914 BFGS: 294 16:18:39 -102.789888 0.331611 BFGS: 295 16:18:40 -102.789272 0.648016 BFGS: 296 16:18:41 -102.789780 0.648745 BFGS: 297 16:18:41 -102.320292 34.598993 BFGS: 298 16:18:42 -102.792203 0.455965 BFGS: 299 16:18:42 -102.789932 0.220095 BFGS: 300 16:18:43 -102.789562 0.650469 BFGS: 301 16:18:43 -102.789845 0.649294 BFGS: 302 16:18:44 -102.404140 29.750458 BFGS: 303 16:18:44 -102.796265 0.548506 BFGS: 304 16:18:45 -102.789934 0.651895 BFGS: 305 16:18:45 -102.789781 0.396978 BFGS: 306 16:18:46 -102.789847 0.362640 BFGS: 307 16:18:47 -102.788944 0.655229 BFGS: 308 16:18:47 -102.789696 0.650323 BFGS: 309 16:18:48 -102.274627 37.680527 BFGS: 310 16:18:48 -102.789775 0.402116 BFGS: 311 16:18:49 -102.789898 0.650535 BFGS: 312 16:18:49 -102.789852 0.360407 BFGS: 313 16:18:50 -102.789892 0.327959 BFGS: 314 16:18:50 -102.789276 0.653150 BFGS: 315 16:18:51 -102.789778 0.650056 BFGS: 316 16:18:51 -102.380077 31.378778 BFGS: 317 16:18:52 -102.796337 0.528096 BFGS: 318 16:18:53 -102.789884 0.651437 BFGS: 319 16:18:53 -102.789820 0.378375 BFGS: 320 16:18:54 -102.789877 0.340839 BFGS: 321 16:18:54 -102.789128 0.654524 BFGS: 322 16:18:55 -102.789738 0.650510 BFGS: 323 16:18:55 -102.365610 32.351527 BFGS: 324 16:18:56 -102.792213 0.450788 BFGS: 325 16:18:56 -102.789914 0.649951 BFGS: 326 16:18:57 -102.789820 0.379354 BFGS: 327 16:18:58 -102.789871 0.346168 BFGS: 328 16:18:58 -102.789103 0.655854 BFGS: 329 16:18:59 -102.789734 0.650645 BFGS: 330 16:18:59 -102.407651 29.716541 BFGS: 331 16:19:00 -102.792192 0.457880 BFGS: 332 16:19:00 -102.789912 0.649748 BFGS: 333 16:19:01 -102.789811 0.384184 BFGS: 334 16:19:02 -102.789867 0.349723 BFGS: 335 16:19:02 -102.789065 0.656731 BFGS: 336 16:19:03 -102.789724 0.650892 BFGS: 337 16:19:03 -102.405735 29.861438 BFGS: 338 16:19:04 -102.792200 0.455034 BFGS: 339 16:19:04 -102.789905 0.649731 BFGS: 340 16:19:05 -102.789816 0.381459 BFGS: 341 16:19:06 -102.789871 0.346453 BFGS: 342 16:19:06 -102.789092 0.656705 BFGS: 343 16:19:07 -102.789730 0.650991 BFGS: 344 16:19:07 -102.393972 30.639454 BFGS: 345 16:19:08 -102.792202 0.454056 BFGS: 346 16:19:09 -102.789910 0.649703 BFGS: 347 16:19:09 -102.789816 0.381491 BFGS: 348 16:19:10 -102.789870 0.347223 BFGS: 349 16:19:10 -102.789088 0.657016 BFGS: 350 16:19:11 -102.789730 0.651115 BFGS: 351 16:19:11 -102.379115 31.606067 BFGS: 352 16:19:12 -102.792211 0.450843 BFGS: 353 16:19:13 -102.789909 0.649709 BFGS: 354 16:19:13 -102.789820 0.379249 BFGS: 355 16:19:14 -102.789873 0.345304 BFGS: 356 16:19:14 -102.789107 0.656981 BFGS: 357 16:19:15 -102.789734 0.651174 BFGS: 358 16:19:15 -102.360373 32.806056 BFGS: 359 16:19:16 -102.792218 0.448429 BFGS: 360 16:19:17 -102.789911 0.649710 BFGS: 361 16:19:17 -102.789823 0.378033 BFGS: 362 16:19:18 -102.789873 0.344821 BFGS: 363 16:19:18 -102.789114 0.657063 BFGS: 364 16:19:19 -102.789737 0.651236 BFGS: 365 16:19:19 -102.339145 34.143028 BFGS: 366 16:19:20 -102.792227 0.445173 BFGS: 367 16:19:20 -102.789912 0.649726 BFGS: 368 16:19:21 -102.789826 0.375928 BFGS: 369 16:19:22 -102.789875 0.343281 BFGS: 370 16:19:22 -102.789131 0.657003 BFGS: 371 16:19:23 -102.789741 0.651268 BFGS: 372 16:19:23 -102.314814 35.647128 BFGS: 373 16:19:24 -102.792235 0.442246 BFGS: 374 16:19:24 -102.789914 0.649740 BFGS: 375 16:19:25 -102.789830 0.374220 BFGS: 376 16:19:26 -102.789876 0.342296 BFGS: 377 16:19:26 -102.789143 0.656981 BFGS: 378 16:19:27 -102.789744 0.651297 BFGS: 379 16:19:27 -102.287743 37.285355 BFGS: 380 16:19:28 -102.791039 0.434518 BFGS: 381 16:19:28 -102.789920 0.650013 BFGS: 382 16:19:29 -102.789832 0.372827 BFGS: 383 16:19:29 -102.789876 0.342190 BFGS: 384 16:19:30 -102.789148 0.656660 BFGS: 385 16:19:31 -102.789746 0.651288 BFGS: 386 16:19:31 -102.281172 37.650061 BFGS: 387 16:19:32 -102.789742 0.414839 BFGS: 388 16:19:32 -102.789934 0.197431 BFGS: 389 16:19:33 -102.789620 0.652051 BFGS: 390 16:19:33 -102.789864 0.650642 BFGS: 391 16:19:34 -99.630347 25.276788 BFGS: 392 16:19:35 -102.795893 0.860493 BFGS: 393 16:19:35 -102.789198 0.648343 BFGS: 394 16:19:36 -102.789784 0.397415 BFGS: 395 16:19:36 -102.789844 0.649938 BFGS: 396 16:19:37 -102.789867 0.349497 BFGS: 397 16:19:37 -102.789909 0.305750 BFGS: 398 16:19:38 -102.789416 0.654209 BFGS: 399 16:19:38 -102.789810 0.651263 BFGS: 400 16:19:39 -100.363206 61.401981 BFGS: 401 16:19:40 -102.796346 0.523263 BFGS: 402 16:19:40 -102.789914 0.650884 BFGS: 403 16:19:41 -102.789816 0.380992 BFGS: 404 16:19:41 -102.789869 0.348053 BFGS: 405 16:19:42 -102.789078 0.656763 BFGS: 406 16:19:42 -102.789727 0.651600 BFGS: 407 16:19:43 -101.289731 59.658498 BFGS: 408 16:19:43 -102.789796 0.391094 BFGS: 409 16:19:44 -102.789914 0.651389 BFGS: 410 16:19:44 -102.789858 0.355172 BFGS: 411 16:19:45 -102.789892 0.326971 BFGS: 412 16:19:46 -102.789290 0.652566 BFGS: 413 16:19:46 -102.789782 0.650845 BFGS: 414 16:19:47 -100.923353 63.743167 BFGS: 415 16:19:47 -102.789752 0.404325 BFGS: 416 16:19:48 -102.789917 0.270229 BFGS: 417 16:19:48 -102.789280 0.661649 BFGS: 418 16:19:49 -102.789766 0.651863 BFGS: 419 16:19:50 -101.966706 53.497226 BFGS: 420 16:19:50 -102.789795 0.389845 BFGS: 421 16:19:51 -102.789934 0.173791 BFGS: 422 16:19:51 -102.789727 0.651412 BFGS: 423 16:19:52 -102.789892 0.650725 BFGS: 424 16:19:52 -100.852027 62.778454 BFGS: 425 16:19:53 -102.735803 5.207794 BFGS: 426 16:19:54 -102.767057 3.396489 BFGS: 427 16:19:54 -102.777195 1.741397 BFGS: 428 16:19:55 -102.789086 0.310807 BFGS: 429 16:19:55 -102.789158 0.760593 BFGS: 430 16:19:56 -102.795471 0.943541 BFGS: 431 16:19:57 -102.789841 0.312846 BFGS: 432 16:19:57 -102.789553 0.693992 BFGS: 433 16:19:58 -102.789866 0.674151 BFGS: 434 16:19:58 -102.679963 10.815452 BFGS: 435 16:19:59 -102.796454 0.741948 BFGS: 436 16:19:59 -102.789594 0.673462 BFGS: 437 16:20:00 -102.792213 0.428098 BFGS: 438 16:20:00 -102.789867 0.317120 BFGS: 439 16:20:01 -102.789222 0.685141 BFGS: 440 16:20:02 -102.789776 0.674071 BFGS: 441 16:20:02 -99.153793 6.541437 BFGS: 442 16:20:03 -102.381053 30.700639 BFGS: 443 16:20:03 -101.585348 16.658312 BFGS: 444 16:20:04 -102.300581 5.525456 BFGS: 445 16:20:04 -102.518063 2.894491 BFGS: 446 16:20:05 -102.570872 2.798501 BFGS: 447 16:20:05 -102.650149 4.060145 BFGS: 448 16:20:06 -102.685462 3.053292 BFGS: 449 16:20:06 -102.713144 2.919662 BFGS: 450 16:20:07 -102.737062 2.390624 BFGS: 451 16:20:08 -102.746683 2.291694 BFGS: 452 16:20:08 -102.760755 1.664370 BFGS: 453 16:20:09 -102.766514 0.990275 BFGS: 454 16:20:09 -102.769738 0.892223 BFGS: 455 16:20:10 -102.775836 0.702393 BFGS: 456 16:20:10 -102.778383 0.663606 BFGS: 457 16:20:11 -102.784841 0.540495 BFGS: 458 16:20:12 -102.778882 2.583419 BFGS: 459 16:20:12 -102.795448 0.523352 BFGS: 460 16:20:13 -102.788029 0.685617 BFGS: 461 16:20:13 -102.789188 0.663481 BFGS: 462 16:20:14 -101.984895 52.140028 BFGS: 463 16:20:15 -102.789704 0.643825 BFGS: 464 16:20:15 -102.789769 0.385938 BFGS: 465 16:20:16 -102.789863 0.329224 BFGS: 466 16:20:16 -102.789132 0.686885 BFGS: 467 16:20:17 -102.789743 0.670597 BFGS: 468 16:20:18 -102.103936 46.756468 BFGS: 469 16:20:18 -102.789761 0.395820 BFGS: 470 16:20:19 -102.789914 0.234052 BFGS: 471 16:20:19 -102.789474 0.674570 BFGS: 472 16:20:20 -102.789813 0.669041 BFGS: 473 16:20:20 -100.664936 64.023906 BFGS: 474 16:20:21 -102.792191 0.416886 BFGS: 475 16:20:21 -102.789896 0.289880 BFGS: 476 16:20:22 -102.789287 0.676342 BFGS: 477 16:20:22 -102.789775 0.672710 BFGS: 478 16:20:23 -99.823909 37.549378 BFGS: 479 16:20:24 -102.795925 0.598536 BFGS: 480 16:20:24 -102.789835 0.669668 BFGS: 481 16:20:25 -102.796352 0.501757 BFGS: 482 16:20:25 -102.789826 0.352086 BFGS: 483 16:20:26 -102.789580 0.670979 BFGS: 484 16:20:26 -102.789920 0.229630 BFGS: 485 16:20:27 -102.789847 0.671288 BFGS: 486 16:20:27 -102.789917 0.670726 BFGS: 487 16:20:28 -99.296077 4.438063 BFGS: 488 16:20:28 -102.430024 27.463425 BFGS: 489 16:20:29 -102.058974 9.015822 BFGS: 490 16:20:29 -102.429215 6.218937 BFGS: 491 16:20:30 -102.658454 3.154726 BFGS: 492 16:20:30 -102.721617 1.961104 BFGS: 493 16:20:31 -102.771939 1.342400 BFGS: 494 16:20:31 -102.731977 6.586735 BFGS: 495 16:20:32 -102.781069 1.288291 BFGS: 496 16:20:32 -102.785414 1.069942 BFGS: 497 16:20:33 -102.767147 4.597835 BFGS: 498 16:20:33 -102.788730 0.302854 BFGS: 499 16:20:34 -102.788812 0.855382 BFGS: 500 16:20:34 -102.789498 0.265729 BFGS: 501 16:20:35 -102.789829 0.270377 BFGS: 502 16:20:35 -102.789799 0.643865 BFGS: 503 16:20:36 -102.789898 0.231334 BFGS: 504 16:20:36 -102.789889 0.656973 BFGS: 505 16:20:37 -102.789903 0.180194 BFGS: 506 16:20:37 -102.789906 0.138458 BFGS: 507 16:20:38 -102.789903 0.673078 BFGS: 508 16:20:38 -102.789906 0.057814 BFGS: 509 16:20:39 -102.789906 0.676883 BFGS: 510 16:20:39 -102.789907 0.069871 BFGS: 511 16:20:40 -102.789910 0.064057 BFGS: 512 16:20:40 -102.789920 0.653241 BFGS: 513 16:20:41 -102.789926 0.639732 BFGS: 514 16:20:41 -102.789929 0.133911 BFGS: 515 16:20:42 -102.789930 0.133004 BFGS: 516 16:20:42 -102.789931 0.126664 BFGS: 517 16:20:43 -102.789931 0.119858 BFGS: 518 16:20:43 -102.789931 0.110228 BFGS: 519 16:20:44 -102.789931 0.089102 BFGS: 520 16:20:44 -102.789931 0.636911 BFGS: 521 16:20:45 -102.789931 0.084097 BFGS: 522 16:20:45 -102.789931 0.074448 BFGS: 523 16:20:46 -102.789931 0.637778 BFGS: 524 16:20:46 -102.789931 0.637353 BFGS: 525 16:20:47 -102.789929 0.215132 BFGS: 526 16:20:47 -102.789930 0.186486 BFGS: 527 16:20:48 -102.789929 0.640701 BFGS: 528 16:20:48 -102.789931 0.149332 BFGS: 529 16:20:49 -102.789931 0.044695 BFGS: 530 16:20:49 -102.789930 0.638411 BFGS: 531 16:20:50 -102.789931 0.637844 BFGS: 532 16:20:50 -102.789918 0.284487 BFGS: 533 16:20:51 -102.789927 0.241140 BFGS: 534 16:20:51 -102.789921 0.647487 BFGS: 535 16:20:52 -102.789930 0.170915 BFGS: 536 16:20:52 -102.789929 0.639683 BFGS: 537 16:20:53 -102.789931 0.120625 BFGS: 538 16:20:53 -102.789931 0.638257 BFGS: 539 16:20:54 -102.789931 0.089345 BFGS: 540 16:20:55 -102.789931 0.637865 BFGS: 541 16:20:55 -102.789931 0.077288 BFGS: 542 16:20:56 -102.789931 0.069376 BFGS: 543 16:20:56 -102.789931 0.636859 BFGS: 544 16:20:57 -102.789931 0.637274 BFGS: 545 16:20:57 -102.789930 0.140373 BFGS: 546 16:20:58 -102.789931 0.118902 BFGS: 547 16:20:59 -102.789931 0.636282 BFGS: 548 16:20:59 -102.789931 0.085659 BFGS: 549 16:21:00 -102.789931 0.044273 BFGS: 550 16:21:00 -102.789931 0.636994 BFGS: 551 16:21:01 -102.789931 0.637104 BFGS: 552 16:21:01 -102.789929 0.173689 BFGS: 553 16:21:02 -102.789931 0.150571 BFGS: 554 16:21:03 -102.789931 0.635734 BFGS: 555 16:21:03 -102.789931 0.117996 BFGS: 556 16:21:04 -102.789931 0.051730 BFGS: 557 16:21:04 -102.789931 0.636658 BFGS: 558 16:21:05 -102.789931 0.637040 BFGS: 559 16:21:06 -102.789927 0.205441 BFGS: 560 16:21:06 -102.789930 0.178488 BFGS: 561 16:21:07 -102.789930 0.634743 BFGS: 562 16:21:07 -102.789931 0.119127 BFGS: 563 16:21:08 -102.789931 0.636751 BFGS: 564 16:21:08 -102.789931 0.066832 BFGS: 565 16:21:09 -102.789931 0.637158 BFGS: 566 16:21:09 -102.789931 0.022603 BFGS: 567 16:21:10 -102.789931 0.010684 BFGS: 568 16:21:11 -102.789931 0.640792 BFGS: 569 16:21:11 -102.789931 0.046851 BFGS: 570 16:21:12 -102.789931 0.069406 BFGS: 571 16:21:12 -102.789933 0.123554 BFGS: 572 16:21:13 -102.789934 0.134106 BFGS: 573 16:21:13 -102.789934 0.137304 BFGS: 574 16:21:14 -102.789934 0.136966 BFGS: 575 16:21:14 -102.789934 0.136229 BFGS: 576 16:21:15 -102.789935 0.132732 BFGS: 577 16:21:15 -102.789935 0.121896 BFGS: 578 16:21:16 -102.789935 0.008556 BFGS: 579 16:21:17 -102.789935 0.075993 BFGS: 580 16:21:17 -102.789935 0.647706 BFGS: 581 16:21:18 -102.789935 0.082814 BFGS: 582 16:21:18 -102.789935 0.083122 BFGS: 583 16:21:19 -102.789935 0.077236 BFGS: 584 16:21:19 -102.789935 0.066992 BFGS: 585 16:21:20 -102.789935 0.647710 BFGS: 586 16:21:20 -102.789935 0.061936 BFGS: 587 16:21:21 -102.789935 0.056809 BFGS: 588 16:21:21 -102.789935 0.647395 BFGS: 589 16:21:22 -102.789935 0.051817 BFGS: 590 16:21:22 -102.789935 0.046821 BFGS: 591 16:21:23 -102.789935 0.647450 BFGS: 592 16:21:24 -102.789935 0.043219 BFGS: 593 16:21:24 -102.789935 0.039689 BFGS: 594 16:21:25 -102.789935 0.036014 BFGS: 595 16:21:25 -102.789935 0.032212 BFGS: 596 16:21:26 -102.789935 0.028316 BFGS: 597 16:21:26 -102.789935 0.024380 BFGS: 598 16:21:27 -102.789935 0.020483 BFGS: 599 16:21:27 -102.789935 0.016726 BFGS: 600 16:21:28 -102.789935 0.013228 BFGS: 601 16:21:28 -102.789935 0.010108 BFGS: 602 16:21:29 -102.789935 0.007459 BFGS: 603 16:21:29 -102.789935 0.005325 BFGS: 604 16:21:30 -102.789935 0.003693 BFGS: 605 16:21:30 -102.789935 0.002500 BFGS: 606 16:21:31 -102.789935 0.001661 BFGS: 607 16:21:32 -102.789935 0.001090 BFGS: 608 16:21:32 -102.789935 0.000708 BFGS: 609 16:21:33 -102.789935 0.000457 BFGS: 610 16:21:33 -102.789935 0.000294 BFGS: 611 16:21:34 -102.789935 0.000188 BFGS: 612 16:21:34 -102.789935 0.000121 BFGS: 613 16:21:35 -102.789935 0.000077 BFGS: 614 16:21:35 -102.789935 0.000049 BFGS: 615 16:21:36 -102.789935 0.000031 BFGS: 616 16:21:36 -102.789935 0.000020 BFGS: 617 16:21:37 -102.789935 0.000013 BFGS: 618 16:21:37 -102.789935 0.000008 BFGS: 619 16:21:38 -102.789935 0.000005 BFGS: 620 16:21:38 -102.789935 0.000003 BFGS: 621 16:21:39 -102.789935 0.000002 BFGS: 622 16:21:39 -102.789935 0.000001 BFGS: 623 16:21:40 -102.789935 0.000001 BFGS: 624 16:21:40 -102.789935 0.000001 BFGS: 625 16:21:41 -102.789935 0.000000 BFGS: 626 16:21:41 -102.789935 0.000000 BFGS: 627 16:21:42 -102.789935 0.000000 BFGS: 628 16:21:43 -102.789935 0.000000 BFGS: 629 16:21:43 -102.789935 0.000000 BFGS: 630 16:21:44 -102.789935 0.000000 BFGS: 631 16:21:44 -102.789935 0.000000 BFGS: 632 16:21:45 -102.789935 0.000000 BFGS: 633 16:21:45 -102.789935 0.000000 BFGS: 634 16:21:46 -102.789935 0.000000 BFGS: 635 16:21:46 -102.789935 0.000000 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