element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B20C4D10_oF148_42_ac_2c4e_e_2a4c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'y9', 'z9', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8347', '2.7800915', '1.8188082', '0.93840131', '0.33839073', '0.061391907', '0.22768405', '0.4096292', '0.050185408', '0.39178302', '0.34398284', '0.45025328', '0.069526241', '0.880221', '0.28846386', '0.49646561', '0.15411186', '0.45296426', '0.24776536', '0.29397284', '0.85017243', '0.14533571', '0.60358434', '0.65822081', '0.17037621', '0.71520707', '0.8432711', '0.095202445', '0.75044656', '0.64967622', '0.075975104', '0.63590943', '0.75127618', '0.12160557', '0.676437'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0.93840131] [0. 0.22768405 0.4096292 ] [0. 0.05018541 0.39178302] [0. 0.34398284 0.45025328] [0.35017243 0.14533571 0.10358434] [0.15822081 0.17037621 0.21520707] [0.3432711 0.09520244 0.25044656] [0.14967622 0.0759751 0.13590943] [0.25127618 0.12160557 0.176437 ] [0. 0. 0.33839073] [0. 0. 0.06139191] [0. 0.56952624 0.380221 ] [0. 0.28846386 0.49646561] [0. 0.15411186 0.45296426] [0. 0.24776536 0.29397284]] spacegroup = 42 cell = [[5.8347, 0, 0], [0, 16.221, 0], [0, 0, 10.6122]] ========================================= Step Time Energy fmax BFGS: 0 12:14:23 -573.748691 36.860498 BFGS: 1 12:14:24 -593.798548 13.728211 BFGS: 2 12:14:25 -599.221240 10.867825 BFGS: 3 12:14:25 -605.624866 7.422254 BFGS: 4 12:14:28 -606.098568 26.719891 BFGS: 5 12:14:30 -609.759235 11.183874 BFGS: 6 12:14:32 -612.289113 13.030492 BFGS: 7 12:14:34 -613.117916 13.253797 BFGS: 8 12:14:36 -617.987784 7.261793 BFGS: 9 12:14:38 -617.915510 17.468335 BFGS: 10 12:14:40 -621.067280 3.934463 BFGS: 11 12:14:42 -618.654450 6.809893 BFGS: 12 12:14:45 -622.101084 2.046246 BFGS: 13 12:14:48 -622.524079 2.713550 BFGS: 14 12:14:50 -623.071909 1.025896 BFGS: 15 12:14:53 -623.547389 1.008738 BFGS: 16 12:14:54 -623.761942 1.281916 BFGS: 17 12:14:57 -624.036507 1.302083 BFGS: 18 12:14:59 -624.224546 0.542983 BFGS: 19 12:15:01 -624.361147 0.480967 BFGS: 20 12:15:04 -624.445841 0.716421 BFGS: 21 12:15:07 -624.535303 0.594425 BFGS: 22 12:15:11 -624.607542 0.307001 BFGS: 23 12:15:17 -624.668706 0.407753 BFGS: 24 12:15:20 -624.735591 0.578496 BFGS: 25 12:15:21 -624.793142 0.500169 BFGS: 26 12:15:23 -624.847373 0.342828 BFGS: 27 12:15:24 -624.911470 0.200647 BFGS: 28 12:15:25 -624.949948 0.205831 BFGS: 29 12:15:27 -624.989531 0.334456 BFGS: 30 12:15:29 -624.997562 0.320199 BFGS: 31 12:15:33 -625.010888 0.193573 BFGS: 32 12:15:38 -625.026952 0.172834 BFGS: 33 12:15:43 -625.073549 0.282063 BFGS: 34 12:15:48 -625.110440 0.449631 BFGS: 35 12:15:52 -625.159231 0.457456 BFGS: 36 12:15:57 -625.200239 0.273814 BFGS: 37 12:16:00 -625.222486 0.148102 BFGS: 38 12:16:02 -625.248939 0.208920 BFGS: 39 12:16:05 -625.286232 0.248911 BFGS: 40 12:16:10 -625.308768 0.247486 BFGS: 41 12:16:12 -625.384062 0.250841 BFGS: 42 12:16:14 -625.411282 0.234492 BFGS: 43 12:16:17 -625.394246 0.205588 BFGS: 44 12:16:19 -625.418149 0.155209 BFGS: 45 12:16:20 -625.435309 0.130358 BFGS: 46 12:16:22 -625.441470 0.146875 BFGS: 47 12:16:24 -625.454930 0.143758 BFGS: 48 12:16:26 -625.465249 0.124513 BFGS: 49 12:16:28 -625.477786 0.222083 BFGS: 50 12:16:30 -625.498500 0.160921 BFGS: 51 12:16:33 -625.514343 0.210754 BFGS: 52 12:16:37 -625.530376 0.202011 BFGS: 53 12:16:40 -625.547159 0.164287 BFGS: 54 12:16:42 -625.560843 0.158737 BFGS: 55 12:16:44 -625.558170 0.166718 BFGS: 56 12:16:46 -625.578597 0.195212 BFGS: 57 12:16:48 -625.595505 0.221033 BFGS: 58 12:16:50 -625.596190 0.315257 BFGS: 59 12:16:52 -625.617525 0.220877 BFGS: 60 12:16:56 -625.631741 0.218167 BFGS: 61 12:17:00 -625.654656 0.676078 BFGS: 62 12:17:03 -625.679593 0.214175 BFGS: 63 12:17:06 -625.734034 0.285242 BFGS: 64 12:17:08 -625.752345 0.290738 BFGS: 65 12:17:12 -625.777986 0.247526 BFGS: 66 12:17:13 -625.766572 0.269485 BFGS: 67 12:17:14 -625.787049 0.232105 BFGS: 68 12:17:15 -625.800480 0.195404 BFGS: 69 12:17:17 -625.835525 0.155470 BFGS: 70 12:17:20 -625.846627 0.153065 BFGS: 71 12:17:23 -625.851926 0.130312 BFGS: 72 12:17:26 -625.862649 0.122922 BFGS: 73 12:17:28 -625.875907 0.122692 BFGS: 74 12:17:29 -625.886128 0.123451 BFGS: 75 12:17:31 -625.891649 0.123454 BFGS: 76 12:17:32 -625.901884 0.123454 BFGS: 77 12:17:33 -625.911508 0.126991 BFGS: 78 12:17:35 -625.922514 0.115922 BFGS: 79 12:17:36 -625.932760 0.120237 BFGS: 80 12:17:37 -625.953563 0.110205 BFGS: 81 12:17:39 -625.974880 0.107343 BFGS: 82 12:17:39 -625.993451 0.113268 BFGS: 83 12:17:40 -626.003067 0.118118 BFGS: 84 12:17:42 -626.007284 0.130380 BFGS: 85 12:17:44 -626.016441 0.136259 BFGS: 86 12:17:46 -626.025361 0.141587 BFGS: 87 12:17:47 -626.054542 0.143846 BFGS: 88 12:17:47 -626.062782 0.146194 BFGS: 89 12:17:48 -626.101495 0.144980 BFGS: 90 12:17:49 -626.110128 0.137368 BFGS: 91 12:17:51 -626.133969 0.136201 BFGS: 92 12:17:52 -626.144834 0.149204 BFGS: 93 12:17:53 -626.154451 0.160750 BFGS: 94 12:17:54 -626.163294 0.168797 BFGS: 95 12:17:55 -626.171639 0.170932 BFGS: 96 12:17:57 -626.179548 0.171801 BFGS: 97 12:17:58 -626.187161 0.170144 BFGS: 98 12:18:01 -626.194789 0.166607 BFGS: 99 12:18:03 -626.203279 0.165835 BFGS: 100 12:18:05 -626.223779 0.159157 BFGS: 101 12:18:07 -626.230529 0.154491 BFGS: 102 12:18:08 -626.229628 0.147658 BFGS: 103 12:18:10 -626.236040 0.140271 BFGS: 104 12:18:12 -626.242548 0.132705 BFGS: 105 12:18:16 -626.249039 0.126743 BFGS: 106 12:18:18 -626.255550 0.120344 BFGS: 107 12:18:21 -626.262685 0.115495 BFGS: 108 12:18:23 -626.269203 0.115700 BFGS: 109 12:18:25 -626.275752 0.115811 BFGS: 110 12:18:26 -626.289371 0.115676 BFGS: 111 12:18:27 -626.295842 0.115683 BFGS: 112 12:18:29 -626.302443 0.115696 BFGS: 113 12:18:31 -626.307927 0.115640 BFGS: 114 12:18:33 -626.314634 0.115570 BFGS: 115 12:18:35 -626.321384 0.115432 BFGS: 116 12:18:37 -626.328176 0.115272 BFGS: 117 12:18:40 -626.335028 0.115044 BFGS: 118 12:18:44 -626.341875 0.114789 BFGS: 119 12:18:48 -626.348732 0.114477 BFGS: 120 12:18:51 -626.355642 0.114061 BFGS: 121 12:18:52 -626.362510 0.113613 BFGS: 122 12:18:52 -626.369419 0.113188 BFGS: 123 12:18:53 -626.376326 0.112670 BFGS: 124 12:18:53 -626.383232 0.112126 BFGS: 125 12:18:55 -626.390119 0.111519 BFGS: 126 12:18:56 -626.396979 0.110869 BFGS: 127 12:18:57 -626.403796 0.110163 BFGS: 128 12:18:59 -626.410559 0.109405 BFGS: 129 12:19:01 -626.417252 0.108901 BFGS: 130 12:19:05 -626.423857 0.109583 BFGS: 131 12:19:07 -626.430337 0.109859 BFGS: 132 12:19:10 -626.436720 0.110322 BFGS: 133 12:19:12 -626.458642 0.111464 BFGS: 134 12:19:15 -626.447838 0.108369 BFGS: 135 12:19:17 -626.469548 0.106705 BFGS: 136 12:19:20 -626.474880 0.105255 BFGS: 137 12:19:21 -626.446144 0.105231 BFGS: 138 12:19:24 -626.450685 0.109481 BFGS: 139 12:19:28 -626.471937 0.101867 BFGS: 140 12:19:31 -626.460293 0.098849 BFGS: 141 12:19:33 -626.464231 0.093838 BFGS: 142 12:19:35 -626.455364 0.092681 BFGS: 143 12:19:36 -626.459400 0.091402 BFGS: 144 12:19:37 -626.462430 0.090093 BFGS: 145 12:19:39 -626.482360 0.091588 BFGS: 146 12:19:41 -626.469478 0.087630 BFGS: 147 12:19:42 -626.472623 0.086246 BFGS: 148 12:19:43 -626.475545 0.084919 BFGS: 149 12:19:43 -626.478238 0.083781 BFGS: 150 12:19:47 -626.508668 0.085957 BFGS: 151 12:19:49 -626.506121 0.089412 BFGS: 152 12:19:51 -626.515705 0.092608 BFGS: 153 12:19:54 -626.517376 0.089624 BFGS: 154 12:19:57 -626.535596 0.091821 BFGS: 155 12:20:00 -626.528438 0.086648 BFGS: 156 12:20:02 -626.514208 0.081172 BFGS: 157 12:20:05 -626.515839 0.081259 BFGS: 158 12:20:09 -626.533204 0.084232 BFGS: 159 12:20:13 -626.540056 0.087282 BFGS: 160 12:20:16 -626.520583 0.080918 BFGS: 161 12:20:19 -626.531979 0.082160 BFGS: 162 12:20:23 -626.534753 0.098214 BFGS: 163 12:20:26 -626.537215 0.106408 BFGS: 164 12:20:30 -626.555276 0.109370 BFGS: 165 12:20:34 -626.554361 0.108735 BFGS: 166 12:20:35 -626.551390 0.107046 BFGS: 167 12:20:36 -626.543034 0.105740 BFGS: 168 12:20:38 -626.555528 0.103292 BFGS: 169 12:20:41 -626.547175 0.101251 BFGS: 170 12:20:44 -626.559609 0.098467 BFGS: 171 12:20:47 -626.561634 0.095270 BFGS: 172 12:20:49 -626.573085 0.091424 BFGS: 173 12:20:50 -626.564693 0.090058 BFGS: 174 12:20:52 -626.561461 0.086608 BFGS: 175 12:20:54 -626.579048 0.083599 BFGS: 176 12:20:56 -626.581054 0.078965 BFGS: 177 12:20:59 -626.583055 0.075131 BFGS: 178 12:21:00 -626.569479 0.071354 BFGS: 179 12:21:00 -626.587011 0.069534 BFGS: 180 12:21:02 -626.588999 0.068917 BFGS: 181 12:21:04 -626.575441 0.065543 BFGS: 182 12:21:06 -626.592941 0.067574 BFGS: 183 12:21:07 -626.579404 0.064205 BFGS: 184 12:21:08 -626.581377 0.063480 BFGS: 185 12:21:09 -626.591206 0.065852 BFGS: 186 12:21:10 -626.577644 0.062384 BFGS: 187 12:21:10 -626.579581 0.061553 BFGS: 188 12:21:11 -626.581548 0.060761 BFGS: 189 12:21:12 -626.583538 0.059966 BFGS: 190 12:21:13 -626.585548 0.059173 BFGS: 191 12:21:14 -626.587576 0.058698 BFGS: 192 12:21:16 -626.589622 0.059882 BFGS: 193 12:21:19 -626.591684 0.061002 BFGS: 194 12:21:22 -626.593764 0.062053 BFGS: 195 12:21:23 -626.595860 0.063034 BFGS: 196 12:21:24 -626.597973 0.063945 BFGS: 197 12:21:27 -626.600103 0.064784 BFGS: 198 12:21:29 -626.602248 0.065551 BFGS: 199 12:21:32 -626.604410 0.066246 BFGS: 200 12:21:34 -626.606587 0.066868 BFGS: 201 12:21:35 -626.608778 0.067419 BFGS: 202 12:21:36 -626.576395 0.067897 BFGS: 203 12:21:36 -626.578557 0.068432 BFGS: 204 12:21:37 -626.580722 0.068772 BFGS: 205 12:21:40 -626.582907 0.069084 BFGS: 206 12:21:40 -626.585109 0.069305 BFGS: 207 12:21:41 -626.587246 0.069358 BFGS: 208 12:21:42 -626.589394 0.069461 BFGS: 209 12:21:44 -626.607341 0.069467 BFGS: 210 12:21:45 -626.609495 0.069563 BFGS: 211 12:21:46 -626.613211 0.069403 BFGS: 212 12:21:47 -626.615367 0.069209 BFGS: 213 12:21:48 -626.617534 0.069014 BFGS: 214 12:21:49 -626.619712 0.071254 BFGS: 215 12:21:49 -626.621898 0.073461 BFGS: 216 12:21:50 -626.624091 0.074906 BFGS: 217 12:21:50 -626.626276 0.077293 BFGS: 218 12:21:51 -626.628471 0.079040 BFGS: 219 12:21:54 -626.630673 0.080906 BFGS: 220 12:21:57 -626.632879 0.082847 BFGS: 221 12:22:01 -626.635087 0.084762 BFGS: 222 12:22:02 -626.637365 0.087676 BFGS: 223 12:22:03 -626.639585 0.089098 BFGS: 224 12:22:05 -626.641793 0.091639 BFGS: 225 12:22:06 -626.643985 0.093814 BFGS: 226 12:22:07 -626.646155 0.096003 BFGS: 227 12:22:08 -626.648304 0.098139 BFGS: 228 12:22:09 -626.650430 0.100261 BFGS: 229 12:22:10 -626.652531 0.102342 BFGS: 230 12:22:11 -626.654603 0.104387 BFGS: 231 12:22:12 -626.656643 0.106394 BFGS: 232 12:22:13 -626.658648 0.108363 BFGS: 233 12:22:14 -626.660613 0.110292 BFGS: 234 12:22:15 -626.662535 0.112180 BFGS: 235 12:22:17 -626.664410 0.114027 BFGS: 236 12:22:19 -626.666234 0.115830 BFGS: 237 12:22:20 -626.668002 0.117588 BFGS: 238 12:22:22 -626.669710 0.119299 BFGS: 239 12:22:23 -626.671353 0.120958 BFGS: 240 12:22:24 -626.672927 0.122563 BFGS: 241 12:22:26 -626.674425 0.124108 BFGS: 242 12:22:29 -626.671254 0.125587 BFGS: 243 12:22:30 -626.672605 0.127291 BFGS: 244 12:22:33 -626.673853 0.128618 BFGS: 245 12:22:35 -626.672128 0.129632 BFGS: 246 12:22:37 -626.673154 0.130432 BFGS: 247 12:22:39 -626.653271 0.131683 BFGS: 248 12:22:41 -626.653309 0.133455 BFGS: 249 12:22:43 -626.653958 0.133842 BFGS: 250 12:22:44 -626.654465 0.134768 BFGS: 251 12:22:46 -626.654833 0.134287 BFGS: 252 12:22:47 -626.655076 0.133059 BFGS: 253 12:22:49 -626.655988 0.124596 BFGS: 254 12:22:51 -626.656589 0.118995 BFGS: 255 12:22:52 -626.657138 0.114159 BFGS: 256 12:22:54 -626.658430 0.109763 BFGS: 257 12:22:55 -626.658951 0.105639 BFGS: 258 12:22:56 -626.662393 0.101452 BFGS: 259 12:22:57 -626.662895 0.097468 BFGS: 260 12:22:58 -626.663402 0.092874 BFGS: 261 12:22:58 -626.663918 0.088498 BFGS: 262 12:23:00 -626.664456 0.083862 BFGS: 263 12:23:01 -626.663462 0.078948 BFGS: 264 12:23:02 -626.664170 0.072761 BFGS: 265 12:23:03 -626.664957 0.066865 BFGS: 266 12:23:04 -626.665917 0.058724 BFGS: 267 12:23:07 -626.667154 0.048953 BFGS: 268 12:23:08 -626.668919 0.037208 BFGS: 269 12:23:11 -626.671177 0.040659 BFGS: 270 12:23:13 -626.673126 0.040926 BFGS: 271 12:23:14 -626.674934 0.038394 BFGS: 272 12:23:15 -626.676132 0.035343 BFGS: 273 12:23:16 -626.677123 0.032084 BFGS: 274 12:23:17 -626.677990 0.028872 BFGS: 275 12:23:18 -626.678770 0.025667 BFGS: 276 12:23:21 -626.679479 0.023206 BFGS: 277 12:23:24 -626.680123 0.021520 BFGS: 278 12:23:26 -626.680703 0.019753 BFGS: 279 12:23:27 -626.681220 0.017892 BFGS: 280 12:23:27 -626.678723 0.015922 BFGS: 281 12:23:28 -626.679114 0.015119 BFGS: 282 12:23:28 -626.679438 0.014449 BFGS: 283 12:23:29 -626.679693 0.013589 BFGS: 284 12:23:29 -626.679878 0.012350 BFGS: 285 12:23:30 -626.679962 0.012198 BFGS: 286 12:23:31 -626.680057 0.012610 BFGS: 287 12:23:32 -626.680197 0.013194 BFGS: 288 12:23:32 -626.680266 0.013421 BFGS: 289 12:23:33 -626.680284 0.013408 BFGS: 290 12:23:34 -626.680285 0.013340 BFGS: 291 12:23:36 -626.680288 0.013290 BFGS: 292 12:23:39 -626.680303 0.013377 BFGS: 293 12:23:41 -626.680345 0.014410 BFGS: 294 12:23:42 -626.680424 0.021585 BFGS: 295 12:23:43 -626.680543 0.026054 BFGS: 296 12:23:45 -626.680702 0.025922 BFGS: 297 12:23:46 -626.680954 0.021533 BFGS: 298 12:23:48 -626.681438 0.025043 BFGS: 299 12:23:49 -626.682081 0.031221 BFGS: 300 12:23:51 -626.682851 0.036699 BFGS: 301 12:23:53 -626.683688 0.040960 BFGS: 302 12:23:55 -626.683823 0.043973 BFGS: 303 12:23:57 -626.684683 0.046057 BFGS: 304 12:24:03 -626.685532 0.047010 BFGS: 305 12:24:08 -626.686352 0.047182 BFGS: 306 12:24:11 -626.687140 0.046652 BFGS: 307 12:24:14 -626.687892 0.045560 BFGS: 308 12:24:15 -626.688611 0.043999 BFGS: 309 12:24:16 -626.689299 0.042063 BFGS: 310 12:24:16 -626.732405 0.043728 BFGS: 311 12:24:17 -626.733301 0.045789 BFGS: 312 12:24:17 -626.732784 0.038784 BFGS: 313 12:24:18 -626.733653 0.033450 BFGS: 314 12:24:18 -626.734534 0.030259 BFGS: 315 12:24:19 -626.735404 0.027345 BFGS: 316 12:24:19 -626.736202 0.024808 BFGS: 317 12:24:20 -626.736945 0.022503 BFGS: 318 12:24:20 -626.737644 0.020613 BFGS: 319 12:24:21 -626.738307 0.019222 BFGS: 320 12:24:21 -626.738939 0.019316 BFGS: 321 12:24:21 -626.739543 0.024152 BFGS: 322 12:24:22 -626.740120 0.028983 BFGS: 323 12:24:22 -626.740673 0.033685 BFGS: 324 12:24:23 -626.741201 0.038203 BFGS: 325 12:24:26 -626.741705 0.042507 BFGS: 326 12:24:28 -626.742184 0.046584 BFGS: 327 12:24:29 -626.742638 0.050422 BFGS: 328 12:24:29 -626.743066 0.054015 BFGS: 329 12:24:30 -626.743467 0.057356 BFGS: 330 12:24:31 -626.743842 0.060440 BFGS: 331 12:24:32 -626.744188 0.063259 BFGS: 332 12:24:32 -626.759993 0.142018 BFGS: 333 12:24:33 -626.760379 0.139520 BFGS: 334 12:24:34 -626.760763 0.140891 BFGS: 335 12:24:36 -626.745478 0.065321 BFGS: 336 12:24:36 -626.761265 0.143248 BFGS: 337 12:24:38 -626.745821 0.067089 BFGS: 338 12:24:38 -626.745941 0.064095 BFGS: 339 12:24:40 -626.761741 0.132147 BFGS: 340 12:24:41 -626.761811 0.124724 BFGS: 341 12:24:42 -626.746238 0.044391 BFGS: 342 12:24:43 -626.746260 0.042926 BFGS: 343 12:24:44 -626.761963 0.114958 BFGS: 344 12:24:45 -626.761963 0.111498 BFGS: 345 12:24:46 -626.761986 0.109537 BFGS: 346 12:24:47 -626.746280 0.035369 BFGS: 347 12:24:48 -626.746424 0.039338 BFGS: 348 12:24:49 -626.746741 0.045136 BFGS: 349 12:24:50 -626.746963 0.049235 BFGS: 350 12:24:52 -626.747182 0.050296 BFGS: 351 12:24:53 -626.747412 0.049032 BFGS: 352 12:24:54 -626.747616 0.041979 BFGS: 353 12:24:55 -626.747666 0.041750 BFGS: 354 12:24:56 -626.747670 0.043447 BFGS: 355 12:24:58 -626.747687 0.041114 BFGS: 356 12:24:59 -626.747647 0.033897 BFGS: 357 12:25:01 -626.747651 0.032985 BFGS: 358 12:25:03 -626.747683 0.037248 BFGS: 359 12:25:04 -626.747727 0.039986 BFGS: 360 12:25:05 -626.747811 0.044377 BFGS: 361 12:25:05 -626.747919 0.046891 BFGS: 362 12:25:06 -626.748099 0.047795 BFGS: 363 12:25:07 -626.748328 0.045562 BFGS: 364 12:25:08 -626.748560 0.040638 BFGS: 365 12:25:09 -626.748727 0.035263 BFGS: 366 12:25:10 -626.748864 0.030119 BFGS: 367 12:25:13 -626.749039 0.023849 BFGS: 368 12:25:16 -626.749303 0.017664 BFGS: 369 12:25:17 -626.749651 0.023972 BFGS: 370 12:25:19 -626.749988 0.025184 BFGS: 371 12:25:20 -626.756967 0.018655 BFGS: 372 12:25:21 -626.757150 0.009610 BFGS: 373 12:25:21 -626.757133 0.004625 BFGS: 374 12:25:22 -626.757115 0.002245 BFGS: 375 12:25:23 -626.757115 0.001099 BFGS: 376 12:25:24 -626.757115 0.000410 BFGS: 377 12:25:25 -626.757114 0.000179 BFGS: 378 12:25:28 -626.757113 0.000089 BFGS: 379 12:25:30 -626.757112 0.000055 BFGS: 380 12:25:33 -626.757112 0.000018 BFGS: 381 12:25:37 -626.757112 0.000013 BFGS: 382 12:25:38 -626.757112 0.000007 BFGS: 383 12:25:39 -626.757112 0.000002 BFGS: 384 12:25:39 -626.757112 0.000001 BFGS: 385 12:25:40 -626.757112 0.000000 BFGS: 386 12:25:42 -626.757112 0.000000 BFGS: 387 12:25:43 -626.757112 0.000000 BFGS: 388 12:25:44 -626.757112 0.000000 BFGS: 389 12:25:46 -626.757112 0.000000 BFGS: 390 12:25:48 -626.757112 0.000000 BFGS: 391 12:25:50 -626.757112 0.000000 Minimization converged after 391 steps. Maximum force component: 9.404284147516213e-09 eV/Angstrom Maximum stress component: 6.6586740486878e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 9.25511784e-01] [0.00000000e+00 5.00000000e-01 4.25511784e-01] [5.00000000e-01 0.00000000e+00 4.25511784e-01] [5.00000000e-01 5.00000000e-01 9.25511784e-01] [2.80352333e-34 2.12339799e-01 4.30783971e-01] [0.00000000e+00 7.87660201e-01 4.30783971e-01] [5.16299403e-35 7.12339799e-01 9.30783971e-01] [0.00000000e+00 2.87660201e-01 9.30783971e-01] [5.00000000e-01 2.12339799e-01 9.30783971e-01] [5.00000000e-01 7.87660201e-01 9.30783971e-01] [5.00000000e-01 7.12339799e-01 4.30783971e-01] [5.00000000e-01 2.87660201e-01 4.30783971e-01] [1.50352793e-35 5.32954297e-02 3.49638074e-01] [0.00000000e+00 9.46704570e-01 3.49638074e-01] [0.00000000e+00 5.53295430e-01 8.49638074e-01] [0.00000000e+00 4.46704570e-01 8.49638074e-01] [5.00000000e-01 5.32954297e-02 8.49638074e-01] [5.00000000e-01 9.46704570e-01 8.49638074e-01] [5.00000000e-01 5.53295430e-01 3.49638074e-01] [5.00000000e-01 4.46704570e-01 3.49638074e-01] [1.08390996e-35 3.35617939e-01 4.64266081e-01] [0.00000000e+00 6.64382061e-01 4.64266081e-01] [1.25194641e-36 8.35617939e-01 9.64266081e-01] [1.83586318e-36 1.64382061e-01 9.64266081e-01] [5.00000000e-01 3.35617939e-01 9.64266081e-01] [5.00000000e-01 6.64382061e-01 9.64266081e-01] [5.00000000e-01 8.35617939e-01 4.64266081e-01] [5.00000000e-01 1.64382061e-01 4.64266081e-01] [3.60009827e-01 1.61467270e-01 1.15010847e-01] [6.39990173e-01 8.38532730e-01 1.15010847e-01] [3.60009827e-01 8.38532730e-01 1.15010847e-01] [6.39990173e-01 1.61467270e-01 1.15010847e-01] [3.60009827e-01 6.61467270e-01 6.15010847e-01] [6.39990173e-01 3.38532730e-01 6.15010847e-01] [3.60009827e-01 3.38532730e-01 6.15010847e-01] [6.39990173e-01 6.61467270e-01 6.15010847e-01] [8.60009827e-01 1.61467270e-01 6.15010847e-01] [1.39990173e-01 8.38532730e-01 6.15010847e-01] [8.60009827e-01 8.38532730e-01 6.15010847e-01] [1.39990173e-01 1.61467270e-01 6.15010847e-01] [8.60009827e-01 6.61467270e-01 1.15010847e-01] [1.39990173e-01 3.38532730e-01 1.15010847e-01] [8.60009827e-01 3.38532730e-01 1.15010847e-01] [1.39990173e-01 6.61467270e-01 1.15010847e-01] [1.64168216e-01 1.76795916e-01 2.48881327e-01] [8.35831784e-01 8.23204084e-01 2.48881327e-01] [1.64168216e-01 8.23204084e-01 2.48881327e-01] [8.35831784e-01 1.76795916e-01 2.48881327e-01] [1.64168216e-01 6.76795916e-01 7.48881327e-01] [8.35831784e-01 3.23204084e-01 7.48881327e-01] [1.64168216e-01 3.23204084e-01 7.48881327e-01] [8.35831784e-01 6.76795916e-01 7.48881327e-01] [6.64168216e-01 1.76795916e-01 7.48881327e-01] [3.35831784e-01 8.23204084e-01 7.48881327e-01] [6.64168216e-01 8.23204084e-01 7.48881327e-01] [3.35831784e-01 1.76795916e-01 7.48881327e-01] [6.64168216e-01 6.76795916e-01 2.48881327e-01] [3.35831784e-01 3.23204084e-01 2.48881327e-01] [6.64168216e-01 3.23204084e-01 2.48881327e-01] [3.35831784e-01 6.76795916e-01 2.48881327e-01] [3.46946032e-01 7.01745089e-02 2.45869861e-01] [6.53053968e-01 9.29825491e-01 2.45869861e-01] [3.46946032e-01 9.29825491e-01 2.45869861e-01] [6.53053968e-01 7.01745089e-02 2.45869861e-01] [3.46946032e-01 5.70174509e-01 7.45869861e-01] [6.53053968e-01 4.29825491e-01 7.45869861e-01] [3.46946032e-01 4.29825491e-01 7.45869861e-01] [6.53053968e-01 5.70174509e-01 7.45869861e-01] [8.46946032e-01 7.01745089e-02 7.45869861e-01] [1.53053968e-01 9.29825491e-01 7.45869861e-01] [8.46946032e-01 9.29825491e-01 7.45869861e-01] [1.53053968e-01 7.01745089e-02 7.45869861e-01] [8.46946032e-01 5.70174509e-01 2.45869861e-01] [1.53053968e-01 4.29825491e-01 2.45869861e-01] [8.46946032e-01 4.29825491e-01 2.45869861e-01] [1.53053968e-01 5.70174509e-01 2.45869861e-01] [1.39556345e-01 8.43680166e-02 1.11560648e-01] [8.60443655e-01 9.15631983e-01 1.11560648e-01] [1.39556345e-01 9.15631983e-01 1.11560648e-01] [8.60443655e-01 8.43680166e-02 1.11560648e-01] [1.39556345e-01 5.84368017e-01 6.11560648e-01] [8.60443655e-01 4.15631983e-01 6.11560648e-01] [1.39556345e-01 4.15631983e-01 6.11560648e-01] [8.60443655e-01 5.84368017e-01 6.11560648e-01] [6.39556345e-01 8.43680166e-02 6.11560648e-01] [3.60443655e-01 9.15631983e-01 6.11560648e-01] [6.39556345e-01 9.15631983e-01 6.11560648e-01] [3.60443655e-01 8.43680166e-02 6.11560648e-01] [6.39556345e-01 5.84368017e-01 1.11560648e-01] [3.60443655e-01 4.15631983e-01 1.11560648e-01] [6.39556345e-01 4.15631983e-01 1.11560648e-01] [3.60443655e-01 5.84368017e-01 1.11560648e-01] [2.56789001e-01 1.21390158e-01 1.67259129e-01] [7.43210999e-01 8.78609842e-01 1.67259129e-01] [2.56789001e-01 8.78609842e-01 1.67259129e-01] [7.43210999e-01 1.21390158e-01 1.67259129e-01] [2.56789001e-01 6.21390158e-01 6.67259129e-01] [7.43210999e-01 3.78609842e-01 6.67259129e-01] [2.56789001e-01 3.78609842e-01 6.67259129e-01] [7.43210999e-01 6.21390158e-01 6.67259129e-01] [7.56789001e-01 1.21390158e-01 6.67259129e-01] [2.43210999e-01 8.78609842e-01 6.67259129e-01] [7.56789001e-01 8.78609842e-01 6.67259129e-01] [2.43210999e-01 1.21390158e-01 6.67259129e-01] [7.56789001e-01 6.21390158e-01 1.67259129e-01] [2.43210999e-01 3.78609842e-01 1.67259129e-01] [7.56789001e-01 3.78609842e-01 1.67259129e-01] [2.43210999e-01 6.21390158e-01 1.67259129e-01] [0.00000000e+00 0.00000000e+00 2.89600106e-01] [0.00000000e+00 5.00000000e-01 7.89600106e-01] [5.00000000e-01 0.00000000e+00 7.89600106e-01] [5.00000000e-01 5.00000000e-01 2.89600106e-01] [0.00000000e+00 0.00000000e+00 5.26709495e-02] [0.00000000e+00 5.00000000e-01 5.52670949e-01] [5.00000000e-01 0.00000000e+00 5.52670949e-01] [5.00000000e-01 5.00000000e-01 5.26709495e-02] [3.66334682e-36 5.78741595e-01 3.61596316e-01] [0.00000000e+00 4.21258405e-01 3.61596316e-01] [1.21911385e-35 7.87415948e-02 8.61596316e-01] [0.00000000e+00 9.21258405e-01 8.61596316e-01] [5.00000000e-01 5.78741595e-01 8.61596316e-01] [5.00000000e-01 4.21258405e-01 8.61596316e-01] [5.00000000e-01 7.87415948e-02 3.61596316e-01] [5.00000000e-01 9.21258405e-01 3.61596316e-01] [0.00000000e+00 2.78686036e-01 5.22568375e-01] [2.16224660e-35 7.21313964e-01 5.22568375e-01] [0.00000000e+00 7.78686036e-01 2.25683747e-02] [3.41248168e-35 2.21313964e-01 2.25683747e-02] [5.00000000e-01 2.78686036e-01 2.25683747e-02] [5.00000000e-01 7.21313964e-01 2.25683747e-02] [5.00000000e-01 7.78686036e-01 5.22568375e-01] [5.00000000e-01 2.21313964e-01 5.22568375e-01] [0.00000000e+00 1.32138560e-01 4.66688241e-01] [5.29389865e-36 8.67861440e-01 4.66688241e-01] [2.11536452e-35 6.32138560e-01 9.66688241e-01] [0.00000000e+00 3.67861440e-01 9.66688241e-01] [5.00000000e-01 1.32138560e-01 9.66688241e-01] [5.00000000e-01 8.67861440e-01 9.66688241e-01] [5.00000000e-01 6.32138560e-01 4.66688241e-01] [5.00000000e-01 3.67861440e-01 4.66688241e-01] [0.00000000e+00 2.37288616e-01 3.00953882e-01] [6.08249494e-36 7.62711384e-01 3.00953882e-01] [0.00000000e+00 7.37288616e-01 8.00953882e-01] [2.29139885e-36 2.62711384e-01 8.00953882e-01] [5.00000000e-01 2.37288616e-01 8.00953882e-01] [5.00000000e-01 7.62711384e-01 8.00953882e-01] [5.00000000e-01 7.37288616e-01 3.00953882e-01] [5.00000000e-01 2.62711384e-01 3.00953882e-01]] cellpar = Cell([6.186547049859154, 15.193981426229165, 10.547881648033206]) forces = [[ 0.00000000e+00 0.00000000e+00 9.40428415e-09] [ 0.00000000e+00 0.00000000e+00 9.40428415e-09] [ 0.00000000e+00 0.00000000e+00 9.40428415e-09] [ 0.00000000e+00 0.00000000e+00 9.40428415e-09] [ 9.53188497e-33 2.17528308e-09 -6.35106628e-10] [ 0.00000000e+00 -2.17528308e-09 -6.35106628e-10] [ 0.00000000e+00 2.17528308e-09 -6.35106628e-10] [ 9.53188497e-33 -2.17528308e-09 -6.35106628e-10] [ 0.00000000e+00 2.17528308e-09 -6.35106628e-10] [ 2.38297124e-33 -2.17528308e-09 -6.35106628e-10] [ 0.00000000e+00 2.17528308e-09 -6.35106628e-10] [ 0.00000000e+00 -2.17528308e-09 -6.35106628e-10] [-1.90637699e-32 5.62853202e-10 -3.22387785e-10] [ 0.00000000e+00 -5.62853202e-10 -3.22387785e-10] [-3.81275399e-32 5.62853202e-10 -3.22387785e-10] [ 1.90637699e-32 -5.62853202e-10 -3.22387785e-10] [ 0.00000000e+00 5.62853202e-10 -3.22387785e-10] [ 0.00000000e+00 -5.62853202e-10 -3.22387785e-10] [-7.62550798e-32 5.62853202e-10 -3.22387785e-10] [ 0.00000000e+00 -5.62853202e-10 -3.22387785e-10] [ 0.00000000e+00 6.14981611e-10 8.67094208e-11] [ 0.00000000e+00 -6.14981611e-10 8.67094208e-11] [ 0.00000000e+00 6.14981611e-10 8.67094208e-11] [ 0.00000000e+00 -6.14981611e-10 8.67094208e-11] [ 0.00000000e+00 6.14981611e-10 8.67094208e-11] [ 0.00000000e+00 -6.14981611e-10 8.67094208e-11] [ 9.53188497e-33 6.14981611e-10 8.67094208e-11] [ 0.00000000e+00 -6.14981611e-10 8.67094208e-11] [-1.10325677e-09 -7.03573504e-10 7.76547457e-10] [ 1.10325677e-09 7.03573504e-10 7.76547457e-10] [-1.10325677e-09 7.03573504e-10 7.76547457e-10] [ 1.10325677e-09 -7.03573504e-10 7.76547457e-10] [-1.10325677e-09 -7.03573504e-10 7.76547457e-10] [ 1.10325677e-09 7.03573504e-10 7.76547457e-10] [-1.10325677e-09 7.03573504e-10 7.76547457e-10] [ 1.10325677e-09 -7.03573504e-10 7.76547457e-10] [-1.10325677e-09 -7.03573504e-10 7.76547457e-10] [ 1.10325677e-09 7.03573504e-10 7.76547457e-10] [-1.10325677e-09 7.03573504e-10 7.76547457e-10] [ 1.10325677e-09 -7.03573504e-10 7.76547457e-10] [-1.10325677e-09 -7.03573504e-10 7.76547457e-10] [ 1.10325677e-09 7.03573504e-10 7.76547457e-10] [-1.10325677e-09 7.03573504e-10 7.76547457e-10] [ 1.10325677e-09 -7.03573504e-10 7.76547457e-10] [-2.85884681e-10 -6.68935132e-10 -1.14794218e-09] [ 2.85884681e-10 6.68935132e-10 -1.14794218e-09] [-2.85884681e-10 6.68935132e-10 -1.14794218e-09] [ 2.85884681e-10 -6.68935132e-10 -1.14794218e-09] [-2.85884681e-10 -6.68935132e-10 -1.14794218e-09] [ 2.85884681e-10 6.68935132e-10 -1.14794218e-09] [-2.85884681e-10 6.68935132e-10 -1.14794218e-09] [ 2.85884681e-10 -6.68935132e-10 -1.14794218e-09] [-2.85884681e-10 -6.68935132e-10 -1.14794218e-09] [ 2.85884681e-10 6.68935132e-10 -1.14794218e-09] [-2.85884681e-10 6.68935132e-10 -1.14794218e-09] [ 2.85884681e-10 -6.68935132e-10 -1.14794218e-09] [-2.85884681e-10 -6.68935132e-10 -1.14794218e-09] [ 2.85884681e-10 6.68935132e-10 -1.14794218e-09] [-2.85884681e-10 6.68935132e-10 -1.14794218e-09] [ 2.85884681e-10 -6.68935132e-10 -1.14794218e-09] [-7.32119322e-10 -1.36085832e-09 -2.30623271e-09] [ 7.32119322e-10 1.36085832e-09 -2.30623271e-09] [-7.32119322e-10 1.36085832e-09 -2.30623271e-09] [ 7.32119322e-10 -1.36085832e-09 -2.30623271e-09] [-7.32119322e-10 -1.36085832e-09 -2.30623271e-09] [ 7.32119322e-10 1.36085832e-09 -2.30623271e-09] [-7.32119322e-10 1.36085832e-09 -2.30623271e-09] [ 7.32119322e-10 -1.36085832e-09 -2.30623271e-09] [-7.32119322e-10 -1.36085832e-09 -2.30623271e-09] [ 7.32119322e-10 1.36085832e-09 -2.30623271e-09] [-7.32119322e-10 1.36085832e-09 -2.30623271e-09] [ 7.32119322e-10 -1.36085832e-09 -2.30623271e-09] [-7.32119322e-10 -1.36085832e-09 -2.30623271e-09] [ 7.32119322e-10 1.36085832e-09 -2.30623271e-09] [-7.32119322e-10 1.36085832e-09 -2.30623271e-09] [ 7.32119322e-10 -1.36085832e-09 -2.30623271e-09] [-2.06064417e-09 -2.65672049e-09 -1.04709167e-09] [ 2.06064417e-09 2.65672049e-09 -1.04709167e-09] [-2.06064417e-09 2.65672049e-09 -1.04709167e-09] [ 2.06064417e-09 -2.65672049e-09 -1.04709167e-09] [-2.06064417e-09 -2.65672049e-09 -1.04709167e-09] [ 2.06064417e-09 2.65672049e-09 -1.04709167e-09] [-2.06064417e-09 2.65672049e-09 -1.04709167e-09] [ 2.06064417e-09 -2.65672049e-09 -1.04709167e-09] [-2.06064417e-09 -2.65672049e-09 -1.04709167e-09] [ 2.06064417e-09 2.65672049e-09 -1.04709167e-09] [-2.06064417e-09 2.65672049e-09 -1.04709167e-09] [ 2.06064417e-09 -2.65672049e-09 -1.04709167e-09] [-2.06064417e-09 -2.65672049e-09 -1.04709167e-09] [ 2.06064417e-09 2.65672049e-09 -1.04709167e-09] [-2.06064417e-09 2.65672049e-09 -1.04709167e-09] [ 2.06064417e-09 -2.65672049e-09 -1.04709167e-09] [-8.17856089e-10 5.14185608e-09 1.43444873e-09] [ 8.17856089e-10 -5.14185608e-09 1.43444873e-09] [-8.17856089e-10 -5.14185608e-09 1.43444873e-09] [ 8.17856089e-10 5.14185608e-09 1.43444873e-09] [-8.17856089e-10 5.14185608e-09 1.43444873e-09] [ 8.17856089e-10 -5.14185608e-09 1.43444873e-09] [-8.17856089e-10 -5.14185608e-09 1.43444873e-09] [ 8.17856089e-10 5.14185608e-09 1.43444873e-09] [-8.17856089e-10 5.14185608e-09 1.43444873e-09] [ 8.17856089e-10 -5.14185608e-09 1.43444873e-09] [-8.17856089e-10 -5.14185608e-09 1.43444873e-09] [ 8.17856089e-10 5.14185608e-09 1.43444873e-09] [-8.17856089e-10 5.14185608e-09 1.43444873e-09] [ 8.17856089e-10 -5.14185608e-09 1.43444873e-09] [-8.17856089e-10 -5.14185608e-09 1.43444873e-09] [ 8.17856089e-10 5.14185608e-09 1.43444873e-09] [ 0.00000000e+00 0.00000000e+00 -1.92751845e-09] [ 0.00000000e+00 0.00000000e+00 -1.92751845e-09] [ 0.00000000e+00 0.00000000e+00 -1.92751845e-09] [ 0.00000000e+00 0.00000000e+00 -1.92751845e-09] [ 0.00000000e+00 0.00000000e+00 -1.72565647e-09] [ 0.00000000e+00 0.00000000e+00 -1.72565647e-09] [ 0.00000000e+00 0.00000000e+00 -1.72565647e-09] [ 0.00000000e+00 0.00000000e+00 -1.72565647e-09] [ 0.00000000e+00 4.61699282e-09 4.02436776e-09] [ 0.00000000e+00 -4.61699282e-09 4.02436776e-09] [ 0.00000000e+00 4.61699282e-09 4.02436776e-09] [ 0.00000000e+00 -4.61699282e-09 4.02436776e-09] [ 0.00000000e+00 4.61699282e-09 4.02436776e-09] [ 0.00000000e+00 -4.61699282e-09 4.02436776e-09] [ 0.00000000e+00 4.61699282e-09 4.02436776e-09] [ 0.00000000e+00 -4.61699282e-09 4.02436776e-09] [ 5.71913098e-32 -6.35102805e-10 -3.42064144e-09] [ 0.00000000e+00 6.35102805e-10 -3.42064144e-09] [ 0.00000000e+00 -6.35102805e-10 -3.42064144e-09] [-3.81275399e-32 6.35102805e-10 -3.42064144e-09] [ 0.00000000e+00 -6.35102805e-10 -3.42064144e-09] [-7.62550798e-32 6.35102805e-10 -3.42064144e-09] [ 3.81275399e-32 -6.35102805e-10 -3.42064144e-09] [ 0.00000000e+00 6.35102805e-10 -3.42064144e-09] [ 1.52510160e-31 2.36540500e-09 3.97283647e-10] [ 0.00000000e+00 -2.36540500e-09 3.97283647e-10] [ 0.00000000e+00 2.36540500e-09 3.97283647e-10] [ 0.00000000e+00 -2.36540500e-09 3.97283647e-10] [ 3.81275399e-32 2.36540500e-09 3.97283647e-10] [ 0.00000000e+00 -2.36540500e-09 3.97283647e-10] [ 0.00000000e+00 2.36540500e-09 3.97283647e-10] [ 9.53188497e-33 -2.36540500e-09 3.97283647e-10] [ 0.00000000e+00 -4.39656229e-09 1.57476381e-09] [ 0.00000000e+00 4.39656229e-09 1.57476381e-09] [ 0.00000000e+00 -4.39656229e-09 1.57476381e-09] [ 0.00000000e+00 4.39656229e-09 1.57476381e-09] [ 0.00000000e+00 -4.39656229e-09 1.57476381e-09] [ 0.00000000e+00 4.39656229e-09 1.57476381e-09] [ 0.00000000e+00 -4.39656229e-09 1.57476381e-09] [ 0.00000000e+00 4.39656229e-09 1.57476381e-09]] stress = [-1.12274918e-11 3.22139903e-11 6.65867405e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.191648160123674 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0