element(s): ['C', 'N', 'O'] AFLOW prototype label: AB6C_oP32_62_c_6c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6359', '1.1064426', '2.5181249', '0.72692657', '0.99472132', '0.72093715', '0.094349982', '0.51909827', '0.12980396', '0.34564323', '0.17111231', '0.96798555', '0.96828666', '0.0074510057', '0.88196667', '0.069165648', '0.8055345', '0.55568341', '0.94182412'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.72692657 0.25 0.99472132] [0.72093715 0.25 0.09434998] [0.51909827 0.25 0.12980396] [0.34564323 0.25 0.17111231] [0.96798555 0.25 0.96828666] [0.00745101 0.25 0.88196667] [0.06916565 0.25 0.8055345 ] [0.55568341 0.25 0.94182412]] spacegroup = 62 cell = [[5.6359, 0, 0], [0, 6.2358, 0], [0, 0, 14.1919]] ========================================= Step Time Energy fmax BFGS: 0 19:53:37 -133.456417 25.621581 BFGS: 1 19:53:38 -148.776376 27.953408 BFGS: 2 19:53:38 -149.106674 28.785832 BFGS: 3 19:53:38 -149.596011 36.944544 BFGS: 4 19:53:38 -144.383090 40.325468 BFGS: 5 19:53:39 -148.434166 32.979855 BFGS: 6 19:53:39 -151.258697 15.839443 BFGS: 7 19:53:39 -149.545601 27.664416 BFGS: 8 19:53:40 -152.306989 9.327005 BFGS: 9 19:53:40 -145.130071 23.631388 BFGS: 10 19:53:41 -151.105991 34.764517 BFGS: 11 19:53:41 -151.291939 8.296057 BFGS: 12 19:53:42 -151.433008 13.689825 BFGS: 13 19:53:43 -151.562504 11.180523 BFGS: 14 19:53:43 -151.758324 3.957486 BFGS: 15 19:53:43 -151.803251 1.618343 BFGS: 16 19:53:44 -151.818372 1.277392 BFGS: 17 19:53:44 -151.850602 1.559915 BFGS: 18 19:53:45 -151.001267 15.219411 BFGS: 19 19:53:46 -151.888529 1.988043 BFGS: 20 19:53:47 -151.931124 1.216493 BFGS: 21 19:53:48 -151.760402 11.990655 BFGS: 22 19:53:48 -151.968393 1.573468 BFGS: 23 19:53:49 -152.024798 2.396997 BFGS: 24 19:53:51 -151.925981 31.585492 BFGS: 25 19:53:51 -152.080137 4.068590 BFGS: 26 19:53:52 -152.129802 6.032957 BFGS: 27 19:53:52 -150.887401 51.237178 BFGS: 28 19:53:52 -151.950544 18.942111 BFGS: 29 19:53:53 -151.942234 19.084441 BFGS: 30 19:53:53 -152.496598 13.547663 BFGS: 31 19:53:53 -152.576340 6.823779 BFGS: 32 19:53:53 -152.732414 4.328681 BFGS: 33 19:53:53 -152.777481 3.044048 BFGS: 34 19:53:53 -152.801361 1.275805 BFGS: 35 19:53:53 -152.815474 1.253278 BFGS: 36 19:53:54 -152.831298 1.071347 BFGS: 37 19:53:54 -152.847354 1.029409 BFGS: 38 19:53:54 -152.866315 1.389428 BFGS: 39 19:53:54 -152.888214 1.488859 BFGS: 40 19:53:54 -152.909972 1.387779 BFGS: 41 19:53:54 -152.928655 1.091989 BFGS: 42 19:53:54 -152.944438 1.018056 BFGS: 43 19:53:54 -152.995313 2.896965 BFGS: 44 19:53:54 -153.026623 13.570121 BFGS: 45 19:53:55 -153.092078 8.246652 BFGS: 46 19:53:55 -153.357857 11.222470 BFGS: 47 19:53:55 -150.660628 50.272001 BFGS: 48 19:53:55 -153.763498 11.514784 BFGS: 49 19:53:55 -154.083411 12.888341 BFGS: 50 19:53:55 -154.114909 6.875810 BFGS: 51 19:53:55 -154.148193 6.845207 BFGS: 52 19:53:55 -154.159862 6.069400 BFGS: 53 19:53:55 -154.173466 4.959590 BFGS: 54 19:53:55 -154.182399 4.624519 BFGS: 55 19:53:55 -154.188487 4.216291 BFGS: 56 19:53:55 -154.199891 4.499740 BFGS: 57 19:53:55 -154.217042 5.218786 BFGS: 58 19:53:56 -154.232646 7.155749 BFGS: 59 19:53:56 -154.251068 7.155125 BFGS: 60 19:53:56 -154.285355 5.595966 BFGS: 61 19:53:56 -154.294364 4.940870 BFGS: 62 19:53:56 -154.305502 4.709550 BFGS: 63 19:53:56 -154.314321 3.868277 BFGS: 64 19:53:56 -154.319529 4.153342 BFGS: 65 19:53:56 -154.332768 5.077196 BFGS: 66 19:53:57 -154.347851 6.128166 BFGS: 67 19:53:57 -154.368661 6.224263 BFGS: 68 19:53:57 -154.379387 6.278403 BFGS: 69 19:53:58 -154.402931 4.365080 BFGS: 70 19:53:58 -154.421084 4.968314 BFGS: 71 19:53:58 -154.436016 4.099849 BFGS: 72 19:53:59 -154.448807 3.655094 BFGS: 73 19:53:59 -154.457971 3.843562 BFGS: 74 19:53:59 -154.460280 3.409076 BFGS: 75 19:54:00 -154.466825 3.133096 BFGS: 76 19:54:00 -154.473701 3.677658 BFGS: 77 19:54:01 -154.488219 3.213533 BFGS: 78 19:54:01 -154.498503 4.746113 BFGS: 79 19:54:01 -154.507652 4.585654 BFGS: 80 19:54:01 -154.520359 4.501030 BFGS: 81 19:54:02 -154.532528 4.353980 BFGS: 82 19:54:02 -154.544154 4.178650 BFGS: 83 19:54:02 -154.555875 4.020701 BFGS: 84 19:54:03 -154.567262 3.846458 BFGS: 85 19:54:03 -154.578826 3.695531 BFGS: 86 19:54:03 -154.589913 3.526997 BFGS: 87 19:54:04 -154.601336 3.395192 BFGS: 88 19:54:04 -154.611838 3.227655 BFGS: 89 19:54:05 -154.622997 3.118365 BFGS: 90 19:54:05 -154.632885 2.960833 BFGS: 91 19:54:05 -154.636187 2.862542 BFGS: 92 19:54:06 -154.644322 2.677192 BFGS: 93 19:54:06 -154.652410 2.565952 BFGS: 94 19:54:06 -154.660069 2.459708 BFGS: 95 19:54:07 -154.667656 2.373467 BFGS: 96 19:54:07 -154.674840 2.271114 BFGS: 97 19:54:07 -154.681924 2.188814 BFGS: 98 19:54:08 -154.688543 2.082278 BFGS: 99 19:54:08 -154.695076 2.008239 BFGS: 100 19:54:09 -154.701069 1.969895 BFGS: 101 19:54:09 -154.707028 1.912139 BFGS: 102 19:54:10 -154.712435 1.946957 BFGS: 103 19:54:10 -154.717783 1.896569 BFGS: 104 19:54:11 -154.722670 1.916163 BFGS: 105 19:54:11 -154.727426 1.878748 BFGS: 106 19:54:11 -154.731815 1.885308 BFGS: 107 19:54:12 -154.736035 1.853850 BFGS: 108 19:54:12 -154.739944 1.853430 BFGS: 109 19:54:12 -154.743677 1.822659 BFGS: 110 19:54:13 -154.747130 1.819053 BFGS: 111 19:54:13 -154.750418 1.785669 BFGS: 112 19:54:14 -154.753446 1.781476 BFGS: 113 19:54:14 -154.756331 1.742736 BFGS: 114 19:54:15 -154.758968 1.740016 BFGS: 115 19:54:15 -154.761458 1.693901 BFGS: 116 19:54:16 -154.763712 1.692574 BFGS: 117 19:54:16 -154.765890 1.638054 BFGS: 118 19:54:16 -154.767903 1.635739 BFGS: 119 19:54:17 -154.769842 1.580480 BFGS: 120 19:54:17 -154.771640 1.568703 BFGS: 121 19:54:17 -154.773437 1.516396 BFGS: 122 19:54:17 -154.775166 1.489002 BFGS: 123 19:54:18 -154.776988 1.442102 BFGS: 124 19:54:18 -154.778816 1.384972 BFGS: 125 19:54:19 -154.780872 1.384105 BFGS: 126 19:54:19 -154.782381 1.263174 BFGS: 127 19:54:19 -154.783119 1.765654 BFGS: 128 19:54:20 -154.784013 1.786025 BFGS: 129 19:54:21 -154.784609 1.686690 BFGS: 130 19:54:21 -154.785031 1.506641 BFGS: 131 19:54:22 -154.785409 1.439395 BFGS: 132 19:54:22 -154.787018 1.278311 BFGS: 133 19:54:22 -154.789899 1.249865 BFGS: 134 19:54:23 -154.794126 1.221501 BFGS: 135 19:54:23 -154.799629 1.204069 BFGS: 136 19:54:23 -154.803863 1.184484 BFGS: 137 19:54:24 -154.807522 1.179203 BFGS: 138 19:54:24 -154.810824 1.171608 BFGS: 139 19:54:25 -154.813898 1.167093 BFGS: 140 19:54:25 -154.816858 1.160678 BFGS: 141 19:54:26 -154.819714 1.144976 BFGS: 142 19:54:26 -154.822501 1.128087 BFGS: 143 19:54:27 -154.825200 1.103709 BFGS: 144 19:54:27 -154.827829 1.078988 BFGS: 145 19:54:27 -154.830355 1.045895 BFGS: 146 19:54:27 -154.832807 1.015593 BFGS: 147 19:54:28 -154.835118 0.970508 BFGS: 148 19:54:28 -154.837372 0.940905 BFGS: 149 19:54:28 -154.839388 0.875035 BFGS: 150 19:54:28 -154.841381 0.865490 BFGS: 151 19:54:29 -154.843114 0.776727 BFGS: 152 19:54:29 -154.844744 0.780279 BFGS: 153 19:54:29 -154.846145 0.702503 BFGS: 154 19:54:29 -154.850555 0.716489 BFGS: 155 19:54:30 -154.851608 0.660317 BFGS: 156 19:54:30 -154.852152 0.670264 BFGS: 157 19:54:30 -154.855582 0.643334 BFGS: 158 19:54:31 -154.856468 0.792818 BFGS: 159 19:54:31 -154.857086 0.912050 BFGS: 160 19:54:31 -154.857619 0.980882 BFGS: 161 19:54:32 -154.855086 1.013080 BFGS: 162 19:54:32 -154.855514 1.058096 BFGS: 163 19:54:32 -154.856004 0.943219 BFGS: 164 19:54:33 -154.856460 0.888026 BFGS: 165 19:54:33 -154.856890 0.748384 BFGS: 166 19:54:33 -154.860682 0.635915 BFGS: 167 19:54:34 -154.861381 0.599482 BFGS: 168 19:54:34 -154.861812 0.709427 BFGS: 169 19:54:34 -154.862099 0.818889 BFGS: 170 19:54:35 -154.862238 0.731143 BFGS: 171 19:54:35 -154.862365 0.789338 BFGS: 172 19:54:36 -154.862869 0.938016 BFGS: 173 19:54:36 -154.863313 1.016208 BFGS: 174 19:54:37 -154.861257 1.078704 BFGS: 175 19:54:38 -154.862341 1.102114 BFGS: 176 19:54:38 -154.863619 1.090067 BFGS: 177 19:54:39 -154.864946 1.061021 BFGS: 178 19:54:39 -154.866345 0.991126 BFGS: 179 19:54:39 -154.867926 0.920553 BFGS: 180 19:54:40 -154.869467 0.840522 BFGS: 181 19:54:40 -154.871150 0.747925 BFGS: 182 19:54:40 -154.872870 0.654340 BFGS: 183 19:54:41 -154.874679 0.547183 BFGS: 184 19:54:41 -154.876535 0.436677 BFGS: 185 19:54:41 -154.878472 0.410736 BFGS: 186 19:54:42 -154.880447 0.404201 BFGS: 187 19:54:42 -154.882513 0.410458 BFGS: 188 19:54:43 -154.884588 0.398555 BFGS: 189 19:54:44 -154.886799 0.415736 BFGS: 190 19:54:44 -154.888946 0.414834 BFGS: 191 19:54:44 -154.891286 0.541460 BFGS: 192 19:54:45 -154.893557 0.695257 BFGS: 193 19:54:46 -154.896002 0.842035 BFGS: 194 19:54:47 -154.898420 0.994576 BFGS: 195 19:54:47 -154.900997 1.129331 BFGS: 196 19:54:47 -154.903553 1.274936 BFGS: 197 19:54:48 -154.906285 1.389543 BFGS: 198 19:54:48 -154.908963 1.526944 BFGS: 199 19:54:49 -154.911875 1.607702 BFGS: 200 19:54:49 -154.917620 1.743546 BFGS: 201 19:54:50 -154.920738 1.771867 BFGS: 202 19:54:50 -154.923510 1.913289 BFGS: 203 19:54:51 -154.926784 1.879516 BFGS: 204 19:54:51 -154.929601 2.007708 BFGS: 205 19:54:52 -154.932904 1.935473 BFGS: 206 19:54:52 -154.935782 2.029217 BFGS: 207 19:54:52 -154.939061 1.915180 BFGS: 208 19:54:53 -154.941921 1.976516 BFGS: 209 19:54:53 -154.945123 1.807721 BFGS: 210 19:54:53 -154.947873 1.832155 BFGS: 211 19:54:54 -154.950913 1.602879 BFGS: 212 19:54:54 -154.953363 1.675547 BFGS: 213 19:54:54 -154.956519 1.249766 BFGS: 214 19:54:55 -154.958669 1.216176 BFGS: 215 19:54:55 -154.960777 1.086251 BFGS: 216 19:54:55 -154.962647 1.013469 BFGS: 217 19:54:55 -154.964370 0.952169 BFGS: 218 19:54:56 -154.965895 0.903782 BFGS: 219 19:54:56 -154.967270 0.851385 BFGS: 220 19:54:56 -154.964633 0.814675 BFGS: 221 19:54:57 -154.973826 0.316791 BFGS: 222 19:54:57 -154.969681 0.910329 BFGS: 223 19:54:58 -154.970194 0.392080 BFGS: 224 19:54:58 -154.970565 0.393126 BFGS: 225 19:54:59 -154.971759 0.430039 BFGS: 226 19:54:59 -154.972559 0.492263 BFGS: 227 19:55:00 -154.973211 0.524784 BFGS: 228 19:55:00 -154.976516 0.519362 BFGS: 229 19:55:01 -154.973666 0.415751 BFGS: 230 19:55:01 -154.973973 0.416309 BFGS: 231 19:55:02 -154.979060 0.329067 BFGS: 232 19:55:02 -154.975607 0.274672 BFGS: 233 19:55:03 -154.976236 0.325297 BFGS: 234 19:55:03 -154.981318 0.481940 BFGS: 235 19:55:03 -154.977009 0.470415 BFGS: 236 19:55:04 -154.977194 0.454452 BFGS: 237 19:55:04 -154.982116 0.450008 BFGS: 238 19:55:05 -154.977470 0.362688 BFGS: 239 19:55:06 -154.977542 0.354658 BFGS: 240 19:55:06 -154.977702 0.362545 BFGS: 241 19:55:07 -154.977860 0.350377 BFGS: 242 19:55:07 -154.978206 0.454092 BFGS: 243 19:55:08 -154.983268 0.548801 BFGS: 244 19:55:08 -154.983969 0.649012 BFGS: 245 19:55:09 -154.984938 0.665320 BFGS: 246 19:55:09 -154.986183 0.861129 BFGS: 247 19:55:09 -154.987482 0.620620 BFGS: 248 19:55:10 -154.989021 0.728498 BFGS: 249 19:55:10 -154.990715 0.721816 BFGS: 250 19:55:11 -154.992589 0.787691 BFGS: 251 19:55:12 -154.994573 0.791987 BFGS: 252 19:55:12 -154.996635 0.868664 BFGS: 253 19:55:13 -154.998642 0.844037 BFGS: 254 19:55:13 -155.000748 0.971505 BFGS: 255 19:55:13 -155.002716 0.883698 BFGS: 256 19:55:14 -155.004820 1.031814 BFGS: 257 19:55:14 -155.006795 0.983609 BFGS: 258 19:55:15 -155.008841 1.071574 BFGS: 259 19:55:15 -155.010819 1.065382 BFGS: 260 19:55:16 -155.012843 1.132466 BFGS: 261 19:55:16 -155.014741 1.106957 BFGS: 262 19:55:17 -155.016705 1.194656 BFGS: 263 19:55:17 -155.018599 1.185897 BFGS: 264 19:55:17 -155.020524 1.267613 BFGS: 265 19:55:18 -155.022379 1.271204 BFGS: 266 19:55:18 -155.024243 1.327045 BFGS: 267 19:55:19 -155.026069 1.393549 BFGS: 268 19:55:19 -155.027844 1.380152 BFGS: 269 19:55:20 -155.029662 1.501545 BFGS: 270 19:55:20 -155.031407 1.454566 BFGS: 271 19:55:20 -155.033247 1.611213 BFGS: 272 19:55:21 -155.035020 1.553975 BFGS: 273 19:55:22 -155.036929 1.702691 BFGS: 274 19:55:22 -155.038841 1.671437 BFGS: 275 19:55:22 -155.040938 1.785497 BFGS: 276 19:55:23 -155.038436 1.768316 BFGS: 277 19:55:23 -155.040564 1.731698 BFGS: 278 19:55:24 -155.043157 1.775034 BFGS: 279 19:55:24 -155.046206 1.679546 BFGS: 280 19:55:24 -155.049909 1.516298 BFGS: 281 19:55:25 -155.054264 1.099654 BFGS: 282 19:55:25 -155.058727 0.547130 BFGS: 283 19:55:25 -155.061347 0.537742 BFGS: 284 19:55:25 -155.063327 0.524989 BFGS: 285 19:55:25 -155.065620 0.509945 BFGS: 286 19:55:25 -155.067025 0.489474 BFGS: 287 19:55:25 -155.068513 0.472587 BFGS: 288 19:55:25 -155.069732 0.453603 BFGS: 289 19:55:25 -155.070931 0.437648 BFGS: 290 19:55:25 -155.071874 0.421985 BFGS: 291 19:55:25 -155.072746 0.411736 BFGS: 292 19:55:25 -155.073313 0.400968 BFGS: 293 19:55:25 -155.073715 0.420445 BFGS: 294 19:55:26 -155.073820 0.442102 BFGS: 295 19:55:26 -155.073877 0.431466 BFGS: 296 19:55:26 -155.074010 0.388819 BFGS: 297 19:55:26 -155.074142 0.371957 BFGS: 298 19:55:26 -155.074315 0.374203 BFGS: 299 19:55:27 -155.074704 0.391865 BFGS: 300 19:55:27 -155.075178 0.397473 BFGS: 301 19:55:28 -155.075602 0.391672 BFGS: 302 19:55:28 -155.076016 0.378372 BFGS: 303 19:55:28 -155.080633 0.442315 BFGS: 304 19:55:29 -155.080998 0.526877 BFGS: 305 19:55:29 -155.076798 0.622109 BFGS: 306 19:55:30 -155.081763 0.415997 BFGS: 307 19:55:30 -155.077298 0.328118 BFGS: 308 19:55:31 -155.082134 0.421641 BFGS: 309 19:55:31 -155.082171 0.410426 BFGS: 310 19:55:31 -155.077548 0.294525 BFGS: 311 19:55:32 -155.077703 0.276271 BFGS: 312 19:55:32 -155.078143 0.229770 BFGS: 313 19:55:33 -155.078526 0.224085 BFGS: 314 19:55:33 -155.078871 0.250446 BFGS: 315 19:55:34 -155.079198 0.276764 BFGS: 316 19:55:34 -155.079515 0.300268 BFGS: 317 19:55:34 -155.079826 0.320920 BFGS: 318 19:55:35 -155.080133 0.338349 BFGS: 319 19:55:35 -155.080437 0.355592 BFGS: 320 19:55:36 -155.080738 0.367718 BFGS: 321 19:55:36 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9878 20:07:38 -155.102791 0.404705 BFGS: 9879 20:07:38 -155.107393 0.462703 BFGS: 9880 20:07:38 -155.102914 0.392039 BFGS: 9881 20:07:38 -155.103003 0.385645 BFGS: 9882 20:07:39 -155.106691 0.481989 BFGS: 9883 20:07:39 -155.103107 0.381140 BFGS: 9884 20:07:39 -155.107659 0.457030 BFGS: 9885 20:07:39 -155.107829 0.449404 BFGS: 9886 20:07:39 -155.102744 0.410909 BFGS: 9887 20:07:39 -155.102861 0.397294 BFGS: 9888 20:07:39 -155.107172 0.467972 BFGS: 9889 20:07:39 -155.102977 0.387509 BFGS: 9890 20:07:39 -155.103062 0.382891 BFGS: 9891 20:07:39 -155.106476 0.489376 BFGS: 9892 20:07:39 -155.107730 0.455135 BFGS: 9893 20:07:39 -155.102674 0.420778 BFGS: 9894 20:07:39 -155.102814 0.402207 BFGS: 9895 20:07:39 -155.107321 0.464295 BFGS: 9896 20:07:39 -155.102935 0.390486 BFGS: 9897 20:07:39 -155.103023 0.384666 BFGS: 9898 20:07:39 -155.106621 0.484244 BFGS: 9899 20:07:39 -155.107833 0.448744 BFGS: 9900 20:07:39 -155.102633 0.426714 BFGS: 9901 20:07:39 -155.102788 0.404906 BFGS: 9902 20:07:39 -155.107400 0.462482 BFGS: 9903 20:07:39 -155.102912 0.392141 BFGS: 9904 20:07:39 -155.103001 0.385691 BFGS: 9905 20:07:39 -155.106699 0.481729 BFGS: 9906 20:07:39 -155.103105 0.381132 BFGS: 9907 20:07:39 -155.107665 0.456846 BFGS: 9908 20:07:39 -155.107833 0.448678 BFGS: 9909 20:07:39 -155.102772 0.407282 BFGS: 9910 20:07:39 -155.102880 0.395382 BFGS: 9911 20:07:39 -155.107112 0.469556 BFGS: 9912 20:07:40 -155.102995 0.386366 BFGS: 9913 20:07:40 -155.103079 0.382241 BFGS: 9914 20:07:40 -155.106417 0.491608 BFGS: 9915 20:07:40 -155.107685 0.456439 BFGS: 9916 20:07:40 -155.102691 0.418276 BFGS: 9917 20:07:40 -155.102828 0.400701 BFGS: 9918 20:07:40 -155.107279 0.465286 BFGS: 9919 20:07:40 -155.102947 0.389561 BFGS: 9920 20:07:40 -155.103034 0.384100 BFGS: 9921 20:07:40 -155.106581 0.485675 BFGS: 9922 20:07:40 -155.107805 0.451629 BFGS: 9923 20:07:40 -155.102645 0.424887 BFGS: 9924 20:07:40 -155.102794 0.404333 BFGS: 9925 20:07:40 -155.107385 0.462839 BFGS: 9926 20:07:40 -155.102917 0.391794 BFGS: 9927 20:07:40 -155.103005 0.385478 BFGS: 9928 20:07:40 -155.106685 0.482220 BFGS: 9929 20:07:40 -155.103109 0.381060 BFGS: 9930 20:07:40 -155.107654 0.457159 BFGS: 9931 20:07:40 -155.107824 0.450004 BFGS: 9932 20:07:40 -155.102716 0.414660 BFGS: 9933 20:07:40 -155.102842 0.399203 BFGS: 9934 20:07:40 -155.107235 0.466399 BFGS: 9935 20:07:40 -155.102960 0.388650 BFGS: 9936 20:07:40 -155.103046 0.383548 BFGS: 9937 20:07:40 -155.106538 0.487182 BFGS: 9938 20:07:41 -155.107774 0.453387 BFGS: 9939 20:07:41 -155.102657 0.423131 BFGS: 9940 20:07:41 -155.102802 0.403495 BFGS: 9941 20:07:41 -155.107361 0.463373 BFGS: 9942 20:07:41 -155.102924 0.391269 BFGS: 9943 20:07:41 -155.103012 0.385142 BFGS: 9944 20:07:41 -155.106661 0.482956 BFGS: 9945 20:07:41 -155.103116 0.380918 BFGS: 9946 20:07:41 -155.107635 0.457590 BFGS: 9947 20:07:41 -155.107807 0.451464 BFGS: 9948 20:07:41 -155.102644 0.425431 BFGS: 9949 20:07:41 -155.102793 0.404684 BFGS: 9950 20:07:41 -155.107386 0.462748 BFGS: 9951 20:07:41 -155.102916 0.392017 BFGS: 9952 20:07:41 -155.103005 0.385610 BFGS: 9953 20:07:41 -155.106685 0.481947 BFGS: 9954 20:07:41 -155.103109 0.381081 BFGS: 9955 20:07:42 -155.107655 0.457080 BFGS: 9956 20:07:42 -155.107825 0.449895 BFGS: 9957 20:07:42 -155.102721 0.414361 BFGS: 9958 20:07:42 -155.102845 0.399105 BFGS: 9959 20:07:42 -155.107224 0.466507 BFGS: 9960 20:07:42 -155.102963 0.388571 BFGS: 9961 20:07:42 -155.103049 0.383473 BFGS: 9962 20:07:42 -155.106526 0.487274 BFGS: 9963 20:07:42 -155.107767 0.453700 BFGS: 9964 20:07:42 -155.102660 0.423150 BFGS: 9965 20:07:42 -155.102804 0.403553 BFGS: 9966 20:07:42 -155.107354 0.463372 BFGS: 9967 20:07:42 -155.102926 0.391285 BFGS: 9968 20:07:42 -155.103014 0.385122 BFGS: 9969 20:07:42 -155.106653 0.482882 BFGS: 9970 20:07:42 -155.107853 0.441139 BFGS: 9971 20:07:42 -155.102624 0.428331 BFGS: 9972 20:07:42 -155.102797 0.403958 BFGS: 9973 20:07:42 -155.107374 0.462973 BFGS: 9974 20:07:42 -155.102920 0.391525 BFGS: 9975 20:07:42 -155.103009 0.385269 BFGS: 9976 20:07:42 -155.106673 0.482421 BFGS: 9977 20:07:42 -155.103112 0.380912 BFGS: 9978 20:07:42 -155.107645 0.457261 BFGS: 9979 20:07:42 -155.107816 0.450660 BFGS: 9980 20:07:42 -155.102679 0.420150 BFGS: 9981 20:07:42 -155.102817 0.401987 BFGS: 9982 20:07:42 -155.107314 0.464340 BFGS: 9983 20:07:42 -155.102937 0.390313 BFGS: 9984 20:07:42 -155.103025 0.384511 BFGS: 9985 20:07:42 -155.106615 0.484266 BFGS: 9986 20:07:42 -155.107829 0.449291 BFGS: 9987 20:07:42 -155.102635 0.426595 BFGS: 9988 20:07:42 -155.102789 0.404935 BFGS: 9989 20:07:43 -155.107399 0.462357 BFGS: 9990 20:07:43 -155.102913 0.392115 BFGS: 9991 20:07:43 -155.103002 0.385627 BFGS: 9992 20:07:43 -155.106697 0.481550 BFGS: 9993 20:07:43 -155.103106 0.381027 BFGS: 9994 20:07:43 -155.107664 0.456750 BFGS: 9995 20:07:43 -155.107833 0.448753 BFGS: 9996 20:07:43 -155.102765 0.408266 BFGS: 9997 20:07:43 -155.102876 0.395872 BFGS: 9998 20:07:43 -155.107127 0.468948 BFGS: 9999 20:07:43 -155.102991 0.386599 BFGS: 10000 20:07:43 -155.103075 0.382308 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.3909081499222782 eV/Angstrom Maximum stress component: 0.0023960757042115954 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.75046191 0.25 0.99394895] [0.74953809 0.75 0.49394895] [0.24953809 0.75 0.00605105] [0.25046191 0.25 0.50605105] [0.70881764 0.25 0.10305807] [0.79118236 0.75 0.60305807] [0.29118236 0.75 0.89694193] [0.20881764 0.25 0.39694193] [0.51704466 0.25 0.11593263] [0.98295534 0.75 0.61593263] [0.48295534 0.75 0.88406737] [0.01704466 0.25 0.38406737] [0.35811926 0.25 0.15125308] [0.14188074 0.75 0.65125308] [0.64188074 0.75 0.84874692] [0.85811926 0.25 0.34874692] [0.9419071 0.25 0.95264267] [0.5580929 0.75 0.45264267] [0.0580929 0.75 0.04735733] [0.4419071 0.25 0.54735733] [0.93153412 0.25 0.84891731] [0.56846588 0.75 0.34891731] [0.06846588 0.75 0.15108269] [0.43153412 0.25 0.65108269] [0.97123905 0.25 0.75899021] [0.52876095 0.75 0.25899021] [0.02876095 0.75 0.24100979] [0.47123905 0.25 0.74100979] [0.60813133 0.25 0.93079113] [0.89186867 0.75 0.43079113] [0.39186867 0.75 0.06920887] [0.10813133 0.25 0.56920887]] cellpar = Cell([[6.961424939820152, 6.281477025818802e-35, 0.0], [-8.927158011853647e-35, 5.785179012288985, 0.0], [0.0, 0.0, 12.959788918566893]]) forces = [[ 1.28633722e-03 1.16069594e-38 1.79739193e-01] [-1.28633722e-03 -2.22838151e-33 1.79739193e-01] [-1.28633722e-03 -3.34256645e-33 -1.79739193e-01] [ 1.28633722e-03 1.16069594e-38 -1.79739193e-01] [-1.07292271e-01 -9.68126410e-37 5.26171679e-02] [ 1.07292271e-01 9.68126410e-37 5.26171679e-02] [ 1.07292271e-01 9.68126410e-37 -5.26171679e-02] [-1.07292271e-01 -2.85232315e-31 -5.26171679e-02] [ 5.99396417e-02 -2.85230806e-31 -1.28621384e-01] [-5.99396417e-02 1.42615133e-31 -1.28621384e-01] [-5.99396417e-02 -5.40851170e-37 1.28621384e-01] [ 5.99396417e-02 -1.42615133e-31 1.28621384e-01] [ 1.88423666e-02 1.70019635e-37 -3.54457609e-03] [-1.88423666e-02 -5.70462864e-31 -3.54457609e-03] [-1.88423666e-02 -1.70019635e-37 3.54457609e-03] [ 1.88423666e-02 -5.70462524e-31 3.54457609e-03] [ 1.52687673e-01 -2.85229969e-31 -2.49747724e-02] [-1.52687673e-01 -1.37774108e-36 -2.49747724e-02] [-1.52687673e-01 -2.85232725e-31 2.49747724e-02] [ 1.52687673e-01 1.37774108e-36 2.49747724e-02] [ 6.06137574e-02 -7.13072898e-32 -3.82503761e-01] [-6.06137574e-02 -5.46933893e-37 -3.82503761e-01] [-6.06137574e-02 7.13072898e-32 3.82503761e-01] [ 6.06137574e-02 5.46933893e-37 3.82503761e-01] [-1.10802929e-01 2.85230347e-31 3.90908150e-01] [ 1.10802929e-01 -2.85230347e-31 3.90908150e-01] [ 1.10802929e-01 -2.85230347e-31 -3.90908150e-01] [-1.10802929e-01 2.85230347e-31 -3.90908150e-01] [-9.32722095e-02 4.27846179e-31 -1.46164909e-01] [ 9.32722095e-02 4.27847862e-31 -1.46164909e-01] [ 9.32722095e-02 4.27847862e-31 1.46164909e-01] [-9.32722095e-02 4.27846179e-31 1.46164909e-01]] stress = [1.26752276e-03 6.76004024e-04 2.39607570e-03 0.00000000e+00 0.00000000e+00 6.12130860e-34] energy per atom = -4.74478839976803 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0