element(s): ['C', 'H', 'N'] AFLOW prototype label: AB5C3_oP36_19_a_5a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.522', '1.0139528', '1.1873352', '0.26693512', '0.48422393', '0.17988127', '0.72835888', '0.64855293', '0.91486828', '0.11198488', '0.64498324', '0.34218341', '0.89001173', '0.57521991', '0.080278964', '0.82346667', '0.40366016', '0.92704658', '0.64164779', '0.48122832', '0.065427497', '0.13046304', '0.61891515', '0.21215886', '0.39241716', '0.36282205', '0.13450804', '0.77147555', '0.5297088', '0.99675561'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N'] representative atom coordinates = [[0.26693512 0.48422393 0.17988127] [0.72835888 0.64855293 0.91486828] [0.11198488 0.64498324 0.34218341] [0.89001173 0.57521991 0.08027896] [0.82346667 0.40366016 0.92704658] [0.64164779 0.48122832 0.0654275 ] [0.13046304 0.61891515 0.21215886] [0.39241716 0.36282205 0.13450804] [0.77147555 0.5297088 0.99675561]] spacegroup = 19 cell = [[6.522, 0, 0], [0, 6.613, 0], [0, 0, 7.7438]] ========================================= Step Time Energy fmax BFGS: 0 17:48:03 -139.563797 7.322065 BFGS: 1 17:48:04 -142.108653 12.330393 BFGS: 2 17:48:04 -140.967755 15.489426 BFGS: 3 17:48:04 -142.377000 6.339309 BFGS: 4 17:48:05 -141.509647 17.952728 BFGS: 5 17:48:05 -142.585298 1.723886 BFGS: 6 17:48:05 -142.463746 5.721680 BFGS: 7 17:48:06 -142.700998 0.652085 BFGS: 8 17:48:06 -142.744406 0.782446 BFGS: 9 17:48:06 -142.856904 1.466632 BFGS: 10 17:48:06 -142.881037 1.316858 BFGS: 11 17:48:06 -142.910958 0.896972 BFGS: 12 17:48:07 -142.925525 2.774937 BFGS: 13 17:48:07 -142.869208 1.423390 BFGS: 14 17:48:07 -142.957055 0.857779 BFGS: 15 17:48:07 -142.984694 2.858397 BFGS: 16 17:48:08 -142.999741 0.736538 BFGS: 17 17:48:08 -143.046855 0.920690 BFGS: 18 17:48:08 -143.159747 1.076751 BFGS: 19 17:48:08 -143.258571 1.164132 BFGS: 20 17:48:09 -143.340119 1.225235 BFGS: 21 17:48:10 -143.412849 1.269766 BFGS: 22 17:48:11 -143.471765 1.294778 BFGS: 23 17:48:11 -143.513651 1.296581 BFGS: 24 17:48:11 -143.543808 1.265132 BFGS: 25 17:48:12 -143.565047 1.165617 BFGS: 26 17:48:12 -143.580150 0.871658 BFGS: 27 17:48:13 -143.593531 0.174047 BFGS: 28 17:48:13 -143.597919 2.919283 BFGS: 29 17:48:13 -143.614975 0.677123 BFGS: 30 17:48:14 -143.622868 0.631974 BFGS: 31 17:48:14 -143.632891 0.429223 BFGS: 32 17:48:14 -143.636093 0.172884 BFGS: 33 17:48:15 -143.637105 0.146926 BFGS: 34 17:48:15 -143.637328 0.124488 BFGS: 35 17:48:15 -143.638013 0.074381 BFGS: 36 17:48:16 -143.639549 0.115742 BFGS: 37 17:48:17 -143.642709 0.228214 BFGS: 38 17:48:17 -143.646944 0.142479 BFGS: 39 17:48:17 -143.650109 2.836709 BFGS: 40 17:48:17 -143.652232 0.806025 BFGS: 41 17:48:18 -143.655448 0.613473 BFGS: 42 17:48:18 -143.656871 0.284723 BFGS: 43 17:48:19 -143.659031 0.159149 BFGS: 44 17:48:19 -143.661475 0.125006 BFGS: 45 17:48:20 -143.662098 0.083742 BFGS: 46 17:48:20 -143.665002 0.138828 BFGS: 47 17:48:20 -143.668555 0.282008 BFGS: 48 17:48:21 -143.673954 0.365414 BFGS: 49 17:48:21 -143.680713 0.393887 BFGS: 50 17:48:22 -143.685754 0.400650 BFGS: 51 17:48:22 -143.690698 0.395141 BFGS: 52 17:48:22 -143.695261 0.390869 BFGS: 53 17:48:23 -143.700307 0.394190 BFGS: 54 17:48:23 -143.703937 0.406254 BFGS: 55 17:48:24 -143.708874 0.424651 BFGS: 56 17:48:24 -143.714631 0.443225 BFGS: 57 17:48:25 -143.718673 0.459861 BFGS: 58 17:48:26 -143.724171 0.470779 BFGS: 59 17:48:26 -143.733015 0.474750 BFGS: 60 17:48:27 -143.739428 0.466628 BFGS: 61 17:48:27 -143.743325 0.443876 BFGS: 62 17:48:28 -143.745481 0.401667 BFGS: 63 17:48:28 -143.747039 0.362737 BFGS: 64 17:48:28 -143.748714 0.341269 BFGS: 65 17:48:29 -143.750273 0.327430 BFGS: 66 17:48:29 -143.752110 0.318985 BFGS: 67 17:48:29 -143.755086 0.303670 BFGS: 68 17:48:30 -143.758237 0.238349 BFGS: 69 17:48:30 -143.763363 0.644341 BFGS: 70 17:48:31 -143.764360 0.190462 BFGS: 71 17:48:31 -143.764632 0.393564 BFGS: 72 17:48:31 -143.765057 1.581504 BFGS: 73 17:48:32 -143.765361 1.601232 BFGS: 74 17:48:32 -143.765505 0.216018 BFGS: 75 17:48:33 -143.766125 0.199156 BFGS: 76 17:48:33 -143.768131 0.374456 BFGS: 77 17:48:34 -143.769115 0.180239 BFGS: 78 17:48:34 -143.773702 0.152939 BFGS: 79 17:48:34 -143.775293 0.179221 BFGS: 80 17:48:35 -143.777707 0.225346 BFGS: 81 17:48:35 -143.780357 0.267433 BFGS: 82 17:48:35 -143.782533 0.293629 BFGS: 83 17:48:36 -143.784722 0.234935 BFGS: 84 17:48:36 -143.785501 0.168673 BFGS: 85 17:48:37 -143.785681 0.143204 BFGS: 86 17:48:37 -143.785805 0.104967 BFGS: 87 17:48:38 -143.785233 0.062649 BFGS: 88 17:48:38 -143.785612 0.130966 BFGS: 89 17:48:38 -143.786191 0.226302 BFGS: 90 17:48:39 -143.786743 0.298951 BFGS: 91 17:48:39 -143.787380 0.389889 BFGS: 92 17:48:40 -143.788572 0.483796 BFGS: 93 17:48:40 -143.789064 0.582427 BFGS: 94 17:48:41 -143.789142 0.589210 BFGS: 95 17:48:41 -143.789729 0.493587 BFGS: 96 17:48:41 -143.789382 0.253189 BFGS: 97 17:48:42 -143.789787 0.045344 BFGS: 98 17:48:42 -143.790154 0.076112 BFGS: 99 17:48:42 -143.790627 0.331680 BFGS: 100 17:48:43 -143.790961 0.258829 BFGS: 101 17:48:43 -143.791398 0.450798 BFGS: 102 17:48:43 -143.791761 0.559426 BFGS: 103 17:48:44 -143.792081 0.180345 BFGS: 104 17:48:44 -143.792273 0.152923 BFGS: 105 17:48:44 -143.792969 0.693037 BFGS: 106 17:48:45 -143.794573 1.256918 BFGS: 107 17:48:45 -143.795186 0.395734 BFGS: 108 17:48:45 -143.796528 2.578475 BFGS: 109 17:48:46 -143.796436 0.459831 BFGS: 110 17:48:46 -143.796978 0.441440 BFGS: 111 17:48:47 -143.800184 0.504325 BFGS: 112 17:48:47 -143.803187 0.699529 BFGS: 113 17:48:47 -143.803519 0.302015 BFGS: 114 17:48:48 -143.804111 0.180647 BFGS: 115 17:48:48 -143.804571 0.145362 BFGS: 116 17:48:48 -143.804761 0.146980 BFGS: 117 17:48:48 -143.804857 0.143825 BFGS: 118 17:48:49 -143.805034 0.137084 BFGS: 119 17:48:49 -143.805381 0.119221 BFGS: 120 17:48:50 -143.806888 0.085639 BFGS: 121 17:48:50 -143.806488 0.145212 BFGS: 122 17:48:50 -143.807772 0.273345 BFGS: 123 17:48:51 -143.809165 0.427941 BFGS: 124 17:48:51 -143.810625 0.576935 BFGS: 125 17:48:51 -143.813531 0.674379 BFGS: 126 17:48:51 -143.814691 0.725852 BFGS: 127 17:48:52 -143.816540 0.837190 BFGS: 128 17:48:52 -143.817327 0.765143 BFGS: 129 17:48:52 -143.818208 1.067868 BFGS: 130 17:48:52 -143.818806 0.705211 BFGS: 131 17:48:53 -143.819363 0.753567 BFGS: 132 17:48:53 -143.821100 0.676829 BFGS: 133 17:48:53 -143.821664 0.763548 BFGS: 134 17:48:54 -143.823698 0.425107 BFGS: 135 17:48:54 -143.825821 0.426419 BFGS: 136 17:48:54 -143.827848 0.462641 BFGS: 137 17:48:55 -143.829269 0.507483 BFGS: 138 17:48:55 -143.829502 0.550250 BFGS: 139 17:48:55 -143.831353 0.600788 BFGS: 140 17:48:56 -143.833789 0.661638 BFGS: 141 17:48:56 -143.836528 0.745917 BFGS: 142 17:48:57 -143.837826 0.870746 BFGS: 143 17:48:57 -143.840353 1.044461 BFGS: 144 17:48:58 -143.842481 1.232328 BFGS: 145 17:48:58 -143.844546 1.455992 BFGS: 146 17:48:58 -143.845965 1.602491 BFGS: 147 17:48:59 -143.847672 1.732976 BFGS: 148 17:48:59 -143.848945 1.784432 BFGS: 149 17:48:59 -143.850834 1.871838 BFGS: 150 17:48:59 -143.852082 1.870109 BFGS: 151 17:49:00 -143.853780 1.912393 BFGS: 152 17:49:00 -143.855369 1.900640 BFGS: 153 17:49:00 -143.857004 1.898859 BFGS: 154 17:49:01 -143.858858 1.872666 BFGS: 155 17:49:01 -143.860592 1.841024 BFGS: 156 17:49:01 -143.862592 1.791304 BFGS: 157 17:49:02 -143.864431 1.726203 BFGS: 158 17:49:02 -143.868407 1.637526 BFGS: 159 17:49:02 -143.870798 1.495885 BFGS: 160 17:49:03 -143.872745 1.284099 BFGS: 161 17:49:03 -143.873885 1.557666 BFGS: 162 17:49:03 -143.873609 0.711931 BFGS: 163 17:49:04 -143.874276 0.627615 BFGS: 164 17:49:04 -143.875650 0.546368 BFGS: 165 17:49:04 -143.876305 0.405985 BFGS: 166 17:49:05 -143.878540 0.290158 BFGS: 167 17:49:05 -143.880697 0.213902 BFGS: 168 17:49:05 -143.882807 0.267479 BFGS: 169 17:49:06 -143.884674 0.284985 BFGS: 170 17:49:06 -143.885632 0.265509 BFGS: 171 17:49:06 -143.887603 0.163625 BFGS: 172 17:49:06 -143.888961 0.149601 BFGS: 173 17:49:07 -143.890109 0.163814 BFGS: 174 17:49:07 -143.891194 0.195445 BFGS: 175 17:49:07 -143.892209 0.248288 BFGS: 176 17:49:08 -143.893115 0.329071 BFGS: 177 17:49:08 -143.893857 0.442779 BFGS: 178 17:49:08 -143.896239 0.565532 BFGS: 179 17:49:08 -143.896552 0.500659 BFGS: 180 17:49:09 -143.896760 0.566405 BFGS: 181 17:49:09 -143.896646 0.900094 BFGS: 182 17:49:09 -143.896994 0.353013 BFGS: 183 17:49:10 -143.896802 0.788803 BFGS: 184 17:49:10 -143.897226 0.257591 BFGS: 185 17:49:10 -143.897278 0.514911 BFGS: 186 17:49:10 -143.897486 0.435179 BFGS: 187 17:49:11 -143.898806 0.526169 BFGS: 188 17:49:11 -143.899742 0.532201 BFGS: 189 17:49:11 -143.900813 0.571423 BFGS: 190 17:49:12 -143.901955 0.649895 BFGS: 191 17:49:12 -143.903183 0.789935 BFGS: 192 17:49:12 -143.903858 0.871822 BFGS: 193 17:49:12 -143.904462 0.902985 BFGS: 194 17:49:13 -143.905050 0.932044 BFGS: 195 17:49:13 -143.905657 0.074146 BFGS: 196 17:49:13 -143.905609 0.475194 BFGS: 197 17:49:14 -143.905569 0.147804 BFGS: 198 17:49:14 -143.905582 0.021885 BFGS: 199 17:49:14 -143.905590 0.031580 BFGS: 200 17:49:14 -143.905602 0.044887 BFGS: 201 17:49:15 -143.905599 0.026055 BFGS: 202 17:49:16 -143.905590 0.015397 BFGS: 203 17:49:16 -143.905582 0.045512 BFGS: 204 17:49:16 -143.905589 0.094338 BFGS: 205 17:49:17 -143.905638 0.149582 BFGS: 206 17:49:17 -143.905752 0.190037 BFGS: 207 17:49:17 -143.905893 0.182976 BFGS: 208 17:49:18 -143.905995 0.103633 BFGS: 209 17:49:18 -143.906030 0.017731 BFGS: 210 17:49:19 -143.906035 0.013283 BFGS: 211 17:49:19 -143.906035 0.010601 BFGS: 212 17:49:19 -143.906035 0.006366 BFGS: 213 17:49:20 -143.906035 0.001332 BFGS: 214 17:49:20 -143.906037 0.008634 BFGS: 215 17:49:20 -143.906041 0.017817 BFGS: 216 17:49:21 -143.906045 0.027444 BFGS: 217 17:49:21 -143.906052 0.038475 BFGS: 218 17:49:22 -143.906059 0.048906 BFGS: 219 17:49:22 -143.906064 0.051764 BFGS: 220 17:49:22 -143.906060 0.035363 BFGS: 221 17:49:23 -143.906051 0.008000 BFGS: 222 17:49:23 -143.906047 0.001197 BFGS: 223 17:49:23 -143.906047 0.001195 BFGS: 224 17:49:23 -143.906047 0.000887 BFGS: 225 17:49:24 -143.906048 0.000876 BFGS: 226 17:49:24 -143.906050 0.001824 BFGS: 227 17:49:24 -143.906055 0.004160 BFGS: 228 17:49:25 -143.906063 0.007585 BFGS: 229 17:49:26 -143.906077 0.012439 BFGS: 230 17:49:26 -143.906099 0.018276 BFGS: 231 17:49:27 -143.906126 0.022833 BFGS: 232 17:49:27 -143.906140 0.022079 BFGS: 233 17:49:28 -143.906132 0.012707 BFGS: 234 17:49:28 -143.906121 0.002020 BFGS: 235 17:49:29 -143.906116 0.001726 BFGS: 236 17:49:29 -143.906111 0.003545 BFGS: 237 17:49:30 -143.906105 0.006448 BFGS: 238 17:49:31 -143.906097 0.009919 BFGS: 239 17:49:31 -143.906088 0.014496 BFGS: 240 17:49:32 -143.906080 0.024130 BFGS: 241 17:49:33 -143.906085 0.051439 BFGS: 242 17:49:34 -143.906099 0.086941 BFGS: 243 17:49:35 -143.906127 0.120264 BFGS: 244 17:49:35 -143.906174 0.149760 BFGS: 245 17:49:35 -143.906244 0.173957 BFGS: 246 17:49:35 -143.906341 0.193998 BFGS: 247 17:49:35 -143.906464 0.207691 BFGS: 248 17:49:35 -143.906607 0.223344 BFGS: 249 17:49:36 -143.906789 0.211378 BFGS: 250 17:49:36 -143.908449 0.266026 BFGS: 251 17:49:36 -143.908616 0.288958 BFGS: 252 17:49:36 -143.908832 0.287058 BFGS: 253 17:49:37 -143.909052 0.289449 BFGS: 254 17:49:37 -143.909289 0.284539 BFGS: 255 17:49:37 -143.909522 0.283517 BFGS: 256 17:49:37 -143.909767 0.275551 BFGS: 257 17:49:38 -143.910000 0.277385 BFGS: 258 17:49:38 -143.911203 0.259576 BFGS: 259 17:49:39 -143.911424 0.279869 BFGS: 260 17:49:40 -143.911709 0.254866 BFGS: 261 17:49:40 -143.909908 0.278933 BFGS: 262 17:49:40 -143.911614 0.294845 BFGS: 263 17:49:41 -143.911877 0.298828 BFGS: 264 17:49:41 -143.912177 0.293940 BFGS: 265 17:49:41 -143.912473 0.297172 BFGS: 266 17:49:42 -143.912797 0.292137 BFGS: 267 17:49:43 -143.911309 0.294650 BFGS: 268 17:49:43 -143.911613 0.313470 BFGS: 269 17:49:43 -143.911993 0.293957 BFGS: 270 17:49:44 -143.912804 0.309661 BFGS: 271 17:49:44 -143.913203 0.305916 BFGS: 272 17:49:45 -143.913602 0.306765 BFGS: 273 17:49:46 -143.914028 0.302728 BFGS: 274 17:49:46 -143.912465 0.302958 BFGS: 275 17:49:47 -143.912293 0.306818 BFGS: 276 17:49:47 -143.912734 0.327596 BFGS: 277 17:49:47 -143.913549 0.303276 BFGS: 278 17:49:48 -143.914014 0.326356 BFGS: 279 17:49:48 -143.914562 0.316605 BFGS: 280 17:49:49 -143.915094 0.323845 BFGS: 281 17:49:49 -143.915667 0.319763 BFGS: 282 17:49:49 -143.916244 0.322396 BFGS: 283 17:49:50 -143.916850 0.318681 BFGS: 284 17:49:50 -143.917461 0.319750 BFGS: 285 17:49:51 -143.918100 0.314935 BFGS: 286 17:49:51 -143.918741 0.316227 BFGS: 287 17:49:52 -143.919414 0.308712 BFGS: 288 17:49:52 -143.920044 0.313658 BFGS: 289 17:49:53 -143.920758 0.298771 BFGS: 290 17:49:53 -143.921416 0.316818 BFGS: 291 17:49:54 -143.922178 0.291490 BFGS: 292 17:49:54 -143.922842 0.318792 BFGS: 293 17:49:55 -143.921550 0.306672 BFGS: 294 17:49:55 -143.922209 0.324621 BFGS: 295 17:49:55 -143.922927 0.322786 BFGS: 296 17:49:56 -143.923653 0.328813 BFGS: 297 17:49:56 -143.924405 0.328897 BFGS: 298 17:49:56 -143.925171 0.331412 BFGS: 299 17:49:57 -143.925957 0.331577 BFGS: 300 17:49:57 -143.926758 0.331820 BFGS: 301 17:49:57 -143.927576 0.333329 BFGS: 302 17:49:58 -143.928412 0.330796 BFGS: 303 17:49:58 -143.929261 0.334784 BFGS: 304 17:49:58 -143.930139 0.328545 BFGS: 305 17:49:59 -143.931023 0.333588 BFGS: 306 17:49:59 -143.931950 0.323421 BFGS: 307 17:50:00 -143.932862 0.335908 BFGS: 308 17:50:00 -143.933851 0.314709 BFGS: 309 17:50:00 -143.934773 0.346891 BFGS: 310 17:50:01 -143.935805 0.327926 BFGS: 311 17:50:01 -143.936791 0.350990 BFGS: 312 17:50:02 -143.937853 0.346643 BFGS: 313 17:50:02 -143.938916 0.358512 BFGS: 314 17:50:02 -143.940034 0.359555 BFGS: 315 17:50:03 -143.940737 0.367605 BFGS: 316 17:50:03 -143.942699 0.371588 BFGS: 317 17:50:04 -143.943881 0.383469 BFGS: 318 17:50:04 -143.948343 0.381095 BFGS: 319 17:50:04 -143.949754 0.413007 BFGS: 320 17:50:05 -143.951116 0.405396 BFGS: 321 17:50:06 -143.952441 0.420940 BFGS: 322 17:50:06 -143.954760 0.420113 BFGS: 323 17:50:07 -143.953376 0.438004 BFGS: 324 17:50:07 -143.954784 0.459266 BFGS: 325 17:50:07 -143.957440 0.453673 BFGS: 326 17:50:08 -143.959079 0.464112 BFGS: 327 17:50:08 -143.960601 0.464316 BFGS: 328 17:50:09 -143.962153 0.467774 BFGS: 329 17:50:09 -143.963728 0.469968 BFGS: 330 17:50:09 -143.965337 0.469339 BFGS: 331 17:50:10 -143.966974 0.472161 BFGS: 332 17:50:10 -143.968601 0.468486 BFGS: 333 17:50:10 -143.970301 0.472338 BFGS: 334 17:50:11 -143.973238 0.464916 BFGS: 335 17:50:11 -143.974956 0.473363 BFGS: 336 17:50:11 -143.978642 0.505108 BFGS: 337 17:50:12 -143.980464 0.500457 BFGS: 338 17:50:12 -143.982317 0.507383 BFGS: 339 17:50:13 -143.986176 0.535881 BFGS: 340 17:50:13 -143.988027 0.536635 BFGS: 341 17:50:13 -143.990000 0.538729 BFGS: 342 17:50:14 -143.992046 0.535610 BFGS: 343 17:50:14 -143.997015 0.522655 BFGS: 344 17:50:14 -143.998930 0.558469 BFGS: 345 17:50:14 -144.001121 0.538266 BFGS: 346 17:50:15 -144.000231 0.570640 BFGS: 347 17:50:15 -144.005324 0.572323 BFGS: 348 17:50:16 -144.007584 0.562646 BFGS: 349 17:50:16 -144.006856 0.582327 BFGS: 350 17:50:16 -144.012162 0.560362 BFGS: 351 17:50:17 -144.013497 0.580652 BFGS: 352 17:50:17 -144.018821 0.570801 BFGS: 353 17:50:18 -144.018288 0.575642 BFGS: 354 17:50:18 -144.021374 0.567201 BFGS: 355 17:50:18 -144.024542 0.560359 BFGS: 356 17:50:19 -144.027133 0.549854 BFGS: 357 17:50:19 -144.029749 0.544515 BFGS: 358 17:50:19 -144.032453 0.523341 BFGS: 359 17:50:20 -144.035059 0.545397 BFGS: 360 17:50:20 -144.037988 0.476009 BFGS: 361 17:50:21 -144.042572 0.552508 BFGS: 362 17:50:21 -144.045315 0.557118 BFGS: 363 17:50:21 -144.048143 0.556231 BFGS: 364 17:50:21 -144.050960 0.566003 BFGS: 365 17:50:22 -144.053929 0.553200 BFGS: 366 17:50:22 -144.056772 0.576086 BFGS: 367 17:50:23 -144.061760 0.541024 BFGS: 368 17:50:23 -144.064543 0.593201 BFGS: 369 17:50:24 -144.069149 0.560585 BFGS: 370 17:50:24 -144.072087 0.586337 BFGS: 371 17:50:24 -144.075202 0.568533 BFGS: 372 17:50:25 -144.078273 0.572182 BFGS: 373 17:50:25 -144.083157 0.558024 BFGS: 374 17:50:25 -144.086179 0.573129 BFGS: 375 17:50:26 -144.089362 0.540539 BFGS: 376 17:50:26 -144.093960 0.547031 BFGS: 377 17:50:26 -144.097058 0.539734 BFGS: 378 17:50:27 -144.100691 0.502698 BFGS: 379 17:50:27 -144.103758 0.533787 BFGS: 380 17:50:28 -144.107437 0.452802 BFGS: 381 17:50:28 -144.110449 0.517239 BFGS: 382 17:50:28 -144.115918 0.421447 BFGS: 383 17:50:29 -144.119598 0.476569 BFGS: 384 17:50:29 -144.123211 0.423170 BFGS: 385 17:50:30 -144.126526 0.449571 BFGS: 386 17:50:30 -144.130138 0.370541 BFGS: 387 17:50:30 -144.133282 0.404543 BFGS: 388 17:50:31 -144.136129 0.228524 BFGS: 389 17:50:31 -144.138570 0.396778 BFGS: 390 17:50:31 -144.143713 0.222595 BFGS: 391 17:50:32 -144.143473 0.555579 BFGS: 392 17:50:32 -144.144725 0.265097 BFGS: 393 17:50:32 -144.144352 0.360635 BFGS: 394 17:50:33 -144.144851 0.132048 BFGS: 395 17:50:33 -144.145004 0.142772 BFGS: 396 17:50:33 -144.145379 0.144568 BFGS: 397 17:50:34 -144.145296 0.131742 BFGS: 398 17:50:34 -144.145604 0.149143 BFGS: 399 17:50:34 -144.145824 0.103699 BFGS: 400 17:50:34 -144.145261 0.065273 BFGS: 401 17:50:34 -144.145897 0.069414 BFGS: 402 17:50:35 -144.147699 0.059948 BFGS: 403 17:50:35 -144.148894 0.043918 BFGS: 404 17:50:35 -144.149470 0.094373 BFGS: 405 17:50:35 -144.152622 0.282668 BFGS: 406 17:50:36 -144.150000 0.308771 BFGS: 407 17:50:36 -144.152832 0.067529 BFGS: 408 17:50:36 -144.149979 0.214031 BFGS: 409 17:50:36 -144.150165 0.054812 BFGS: 410 17:50:37 -144.152831 0.183025 BFGS: 411 17:50:37 -144.152923 0.037036 BFGS: 412 17:50:37 -144.152937 0.063539 BFGS: 413 17:50:38 -144.150219 0.064495 BFGS: 414 17:50:38 -144.153029 0.010294 BFGS: 415 17:50:38 -144.154045 0.019913 BFGS: 416 17:50:38 -144.153742 0.190189 BFGS: 417 17:50:39 -144.154084 0.070836 BFGS: 418 17:50:39 -144.154114 0.050686 BFGS: 419 17:50:40 -144.154251 0.052899 BFGS: 420 17:50:40 -144.154269 0.049101 BFGS: 421 17:50:40 -144.154322 0.025248 BFGS: 422 17:50:41 -144.154377 0.013431 BFGS: 423 17:50:41 -144.154425 0.033018 BFGS: 424 17:50:41 -144.154462 0.041647 BFGS: 425 17:50:42 -144.154504 0.040098 BFGS: 426 17:50:43 -144.154559 0.023838 BFGS: 427 17:50:43 -144.154627 0.010348 BFGS: 428 17:50:43 -144.150920 0.032354 BFGS: 429 17:50:44 -144.154103 0.018379 BFGS: 430 17:50:44 -144.153764 0.016709 BFGS: 431 17:50:45 -144.153789 0.022413 BFGS: 432 17:50:45 -144.153788 0.022533 BFGS: 433 17:50:45 -144.153777 0.022475 BFGS: 434 17:50:46 -144.153773 0.021041 BFGS: 435 17:50:46 -144.153769 0.018009 BFGS: 436 17:50:46 -144.153770 0.016223 BFGS: 437 17:50:47 -144.153775 0.012996 BFGS: 438 17:50:47 -144.153780 0.010622 BFGS: 439 17:50:47 -144.153785 0.008043 BFGS: 440 17:50:48 -144.153788 0.007205 BFGS: 441 17:50:48 -144.153789 0.007392 BFGS: 442 17:50:48 -144.153790 0.007944 BFGS: 443 17:50:48 -144.153790 0.007352 BFGS: 444 17:50:49 -144.153792 0.005076 BFGS: 445 17:50:49 -144.153794 0.002688 BFGS: 446 17:50:49 -144.153796 0.001398 BFGS: 447 17:50:50 -144.153797 0.001007 BFGS: 448 17:50:50 -144.153798 0.001020 BFGS: 449 17:50:50 -144.153797 0.000948 BFGS: 450 17:50:50 -144.153796 0.001029 BFGS: 451 17:50:51 -144.153795 0.001189 BFGS: 452 17:50:51 -144.153795 0.001279 BFGS: 453 17:50:51 -144.153795 0.001295 BFGS: 454 17:50:51 -144.153795 0.001272 BFGS: 455 17:50:52 -144.153795 0.001178 BFGS: 456 17:50:52 -144.153795 0.000947 BFGS: 457 17:50:52 -144.153794 0.000539 BFGS: 458 17:50:53 -144.153794 0.000150 BFGS: 459 17:50:53 -144.153794 0.000050 BFGS: 460 17:50:53 -144.153794 0.000020 BFGS: 461 17:50:54 -144.153794 0.000006 BFGS: 462 17:50:54 -144.153794 0.000002 BFGS: 463 17:50:54 -144.153794 0.000001 BFGS: 464 17:50:54 -144.153794 0.000001 BFGS: 465 17:50:55 -144.153794 0.000000 BFGS: 466 17:50:55 -144.153794 0.000000 BFGS: 467 17:50:55 -144.153794 0.000000 BFGS: 468 17:50:56 -144.153794 0.000000 BFGS: 469 17:50:56 -144.153794 0.000000 BFGS: 470 17:50:57 -144.153794 0.000000 Minimization converged after 470 steps. Maximum force component: 5.749735580901728e-09 eV/Angstrom Maximum stress component: 2.3847874396254256e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.2669593 0.50513818 0.27570525] [0.2330407 0.49486182 0.77570525] [0.7330407 0.00513818 0.22429475] [0.7669593 0.99486182 0.72429475] [0.66861622 0.65968479 0.95230087] [0.83138378 0.34031521 0.45230087] [0.33138378 0.15968479 0.54769913] [0.16861622 0.84031521 0.04769913] [0.05590498 0.62006506 0.36641755] [0.44409502 0.37993494 0.86641755] [0.94409502 0.12006506 0.13358245] [0.55590498 0.87993494 0.63358245] [0.86610304 0.55895765 0.04347093] [0.63389696 0.44104235 0.54347093] [0.13389696 0.05895765 0.45652907] [0.36610304 0.94104235 0.95652907] [0.74241905 0.36973731 0.89706853] [0.75758095 0.63026269 0.39706853] [0.25758095 0.86973731 0.60293147] [0.24241905 0.13026269 0.10293147] [0.67163511 0.44628371 0.13654233] [0.82836489 0.55371629 0.63654233] [0.32836489 0.94628371 0.36345767] [0.17163511 0.05371629 0.86345767] [0.10089166 0.49807241 0.26081675] [0.39910834 0.50192759 0.76081675] [0.89910834 0.99807241 0.23918325] [0.60089166 0.00192759 0.73918325] [0.41242794 0.51093158 0.28839212] [0.08757206 0.48906842 0.78839212] [0.58757206 0.01093158 0.21160788] [0.91242794 0.98906842 0.71160788] [0.73860381 0.50850634 0.0075492 ] [0.76139619 0.49149366 0.5075492 ] [0.26139619 0.00850634 0.4924508 ] [0.23860381 0.99149366 0.9924508 ]] cellpar = Cell([7.77687621421914, 5.478135467681171, 6.59743295718449]) forces = [[-5.74973558e-09 -5.53041921e-10 -2.64363557e-10] [ 5.74973558e-09 5.53041921e-10 -2.64363557e-10] [ 5.74973558e-09 -5.53041921e-10 2.64363557e-10] [-5.74973558e-09 5.53041921e-10 2.64363557e-10] [ 3.54835237e-10 -8.55314322e-10 4.73269087e-10] [-3.54835237e-10 8.55314322e-10 4.73269087e-10] [-3.54835237e-10 -8.55314322e-10 -4.73269087e-10] [ 3.54835237e-10 8.55314322e-10 -4.73269087e-10] [-2.17992818e-10 4.63305534e-10 3.59566807e-10] [ 2.17992818e-10 -4.63305534e-10 3.59566807e-10] [ 2.17992818e-10 4.63305534e-10 -3.59566807e-10] [-2.17992818e-10 -4.63305534e-10 -3.59566807e-10] [ 4.81497940e-11 -8.21898197e-10 -1.58388485e-10] [-4.81497940e-11 8.21898197e-10 -1.58388485e-10] [-4.81497940e-11 -8.21898197e-10 1.58388485e-10] [ 4.81497940e-11 8.21898197e-10 1.58388485e-10] [ 6.59408680e-10 -2.12074544e-09 -1.30550077e-09] [-6.59408680e-10 2.12074544e-09 -1.30550077e-09] [-6.59408680e-10 -2.12074544e-09 1.30550077e-09] [ 6.59408680e-10 2.12074544e-09 1.30550077e-09] [ 2.03609116e-10 -2.74060646e-11 -6.94299921e-10] [-2.03609116e-10 2.74060646e-11 -6.94299921e-10] [-2.03609116e-10 -2.74060646e-11 6.94299921e-10] [ 2.03609116e-10 2.74060646e-11 6.94299921e-10] [ 4.17930572e-09 -1.54140867e-10 -5.06129161e-10] [-4.17930572e-09 1.54140867e-10 -5.06129161e-10] [-4.17930572e-09 -1.54140867e-10 5.06129161e-10] [ 4.17930572e-09 1.54140867e-10 5.06129161e-10] [ 1.83981179e-09 3.33697236e-10 1.60517012e-11] [-1.83981179e-09 -3.33697236e-10 1.60517012e-11] [-1.83981179e-09 3.33697236e-10 -1.60517012e-11] [ 1.83981179e-09 -3.33697236e-10 -1.60517012e-11] [-1.04576169e-09 4.02019745e-09 1.84041887e-09] [ 1.04576169e-09 -4.02019745e-09 1.84041887e-09] [ 1.04576169e-09 4.02019745e-09 -1.84041887e-09] [-1.04576169e-09 -4.02019745e-09 -1.84041887e-09]] stress = [ 2.38478744e-11 -2.26898346e-12 8.09674865e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.9579820680609945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0