element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5CD3_oP80_56_e_5e_e_3e 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', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3623', '1.4579683', '1.1907149', '0.98964561', '0.24857824', '0.84503725', '0.6905475', '0.066103174', '0.66363505', '0.36714223', '0.033461132', '0.86758769', '0.79860759', '0.061553444', '0.49151047', '0.16251162', '0.061315668', '0.94847417', '0.018448938', '0.23456141', '0.62206265', '0.7542386', '0.0088392377', '0.58400779', '0.017093971', '0.1923506', '0.97181226', '0.031016942', '0.18197774', '0.72007689', '0.92976349', '0.35988107', '0.83177077'] 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', 'O', 'O', 'O'] representative atom coordinates = [[0.98964561 0.24857824 0.84503725] [0.6905475 0.06610317 0.66363505] [0.36714223 0.03346113 0.86758769] [0.79860759 0.06155344 0.49151047] [0.16251162 0.06131567 0.94847417] [0.01844894 0.23456141 0.62206265] [0.7542386 0.00883924 0.58400779] [0.01709397 0.1923506 0.97181226] [0.03101694 0.18197774 0.72007689] [0.92976349 0.35988107 0.83177077]] spacegroup = 56 cell = [[7.3623, 0, 0], [0, 10.734, 0], [0, 0, 8.7664]] ========================================= Step Time Energy fmax BFGS: 0 18:50:59 -306.773457 39.897889 BFGS: 1 18:51:00 -324.217443 10.637461 BFGS: 2 18:51:01 -330.026611 8.752530 BFGS: 3 18:51:01 -333.194474 8.133301 BFGS: 4 18:51:02 -333.736641 11.666268 BFGS: 5 18:51:02 -337.854174 6.288365 BFGS: 6 18:51:03 -342.379292 3.611273 BFGS: 7 18:51:03 -342.285600 6.846836 BFGS: 8 18:51:03 -344.669942 6.002837 BFGS: 9 18:51:04 -345.581126 4.614617 BFGS: 10 18:51:04 -346.553670 5.733881 BFGS: 11 18:51:04 -347.340518 5.719653 BFGS: 12 18:51:05 -348.322103 3.173522 BFGS: 13 18:51:05 -348.988415 1.811366 BFGS: 14 18:51:06 -349.218000 1.483441 BFGS: 15 18:51:06 -349.511114 1.326336 BFGS: 16 18:51:07 -349.761410 1.093338 BFGS: 17 18:51:07 -349.994987 1.197056 BFGS: 18 18:51:08 -350.263513 1.111072 BFGS: 19 18:51:09 -350.544254 0.853028 BFGS: 20 18:51:09 -350.733080 0.792825 BFGS: 21 18:51:10 -350.895831 0.767057 BFGS: 22 18:51:10 -351.023913 0.718469 BFGS: 23 18:51:11 -351.136357 0.679664 BFGS: 24 18:51:11 -351.199169 0.707700 BFGS: 25 18:51:12 -351.280540 0.600763 BFGS: 26 18:51:12 -351.347567 0.541954 BFGS: 27 18:51:13 -351.405399 0.500100 BFGS: 28 18:51:14 -351.458326 0.458680 BFGS: 29 18:51:14 -351.505710 0.428365 BFGS: 30 18:51:15 -351.554500 0.391597 BFGS: 31 18:51:15 -351.610231 0.365185 BFGS: 32 18:51:16 -351.658570 0.341833 BFGS: 33 18:51:17 -351.669023 0.393117 BFGS: 34 18:51:17 -351.755665 0.466798 BFGS: 35 18:51:18 -351.771333 0.323871 BFGS: 36 18:51:18 -351.826983 0.310844 BFGS: 37 18:51:19 -351.878211 0.334649 BFGS: 38 18:51:19 -351.934187 0.352743 BFGS: 39 18:51:20 -351.986489 0.378450 BFGS: 40 18:51:21 -352.038905 0.399274 BFGS: 41 18:51:21 -352.119593 0.381753 BFGS: 42 18:51:22 -352.172495 0.402572 BFGS: 43 18:51:22 -352.217706 0.404872 BFGS: 44 18:51:23 -352.277583 0.433048 BFGS: 45 18:51:23 -352.320438 0.429675 BFGS: 46 18:51:24 -352.360630 0.431110 BFGS: 47 18:51:24 -352.391669 0.424082 BFGS: 48 18:51:25 -352.423218 0.413684 BFGS: 49 18:51:26 -352.450410 0.405852 BFGS: 50 18:51:26 -352.504795 0.360201 BFGS: 51 18:51:27 -352.530028 0.359313 BFGS: 52 18:51:28 -352.554796 0.355535 BFGS: 53 18:51:28 -352.579043 0.351438 BFGS: 54 18:51:29 -352.603166 0.345801 BFGS: 55 18:51:30 -352.626900 0.340381 BFGS: 56 18:51:31 -352.650572 0.334275 BFGS: 57 18:51:31 -352.673946 0.328697 BFGS: 58 18:51:32 -352.687232 0.322154 BFGS: 59 18:51:33 -352.710734 0.316647 BFGS: 60 18:51:34 -352.737277 0.311625 BFGS: 61 18:51:34 -352.760458 0.306503 BFGS: 62 18:51:35 -352.782160 0.300747 BFGS: 63 18:51:35 -352.805420 0.294200 BFGS: 64 18:51:36 -352.828030 0.290121 BFGS: 65 18:51:37 -352.857503 0.284994 BFGS: 66 18:51:38 -352.890914 0.280979 BFGS: 67 18:51:38 -352.912861 0.275438 BFGS: 68 18:51:39 -352.940006 0.272004 BFGS: 69 18:51:40 -352.961594 0.267085 BFGS: 70 18:51:41 -352.982858 0.262606 BFGS: 71 18:51:41 -353.003392 0.257440 BFGS: 72 18:51:42 -353.024724 0.251566 BFGS: 73 18:51:43 -353.049911 0.247842 BFGS: 74 18:51:44 -353.073769 0.235628 BFGS: 75 18:51:45 -353.096125 0.228122 BFGS: 76 18:51:46 -353.117603 0.222922 BFGS: 77 18:51:47 -353.138369 0.218192 BFGS: 78 18:51:48 -353.158953 0.213780 BFGS: 79 18:51:49 -353.179399 0.209323 BFGS: 80 18:51:50 -353.198658 0.205008 BFGS: 81 18:51:51 -353.217513 0.200692 BFGS: 82 18:51:51 -353.235998 0.196110 BFGS: 83 18:51:52 -353.254680 0.189855 BFGS: 84 18:51:53 -353.272519 0.184024 BFGS: 85 18:51:54 -353.289964 0.183224 BFGS: 86 18:51:55 -353.297571 0.348297 BFGS: 87 18:51:55 -353.317602 0.293757 BFGS: 88 18:51:56 -353.341692 0.261393 BFGS: 89 18:51:57 -353.357811 0.232426 BFGS: 90 18:51:58 -353.373657 0.206176 BFGS: 91 18:51:58 -353.388103 0.184490 BFGS: 92 18:51:59 -353.403422 0.165361 BFGS: 93 18:52:00 -353.418392 0.153646 BFGS: 94 18:52:01 -353.433091 0.152875 BFGS: 95 18:52:02 -353.447609 0.152235 BFGS: 96 18:52:03 -353.456264 0.155415 BFGS: 97 18:52:04 -353.468307 0.149555 BFGS: 98 18:52:05 -353.485858 0.146889 BFGS: 99 18:52:06 -353.497450 0.144408 BFGS: 100 18:52:06 -353.509332 0.141933 BFGS: 101 18:52:07 -353.520837 0.141050 BFGS: 102 18:52:08 -353.532316 0.141527 BFGS: 103 18:52:08 -353.544209 0.142248 BFGS: 104 18:52:09 -353.555651 0.143066 BFGS: 105 18:52:10 -353.567092 0.144005 BFGS: 106 18:52:11 -353.578533 0.145018 BFGS: 107 18:52:12 -353.589982 0.146116 BFGS: 108 18:52:13 -353.601442 0.147280 BFGS: 109 18:52:14 -353.613865 0.148511 BFGS: 110 18:52:15 -353.625355 0.149828 BFGS: 111 18:52:15 -353.642681 0.151193 BFGS: 112 18:52:16 -353.654120 0.152710 BFGS: 113 18:52:17 -353.665447 0.154108 BFGS: 114 18:52:17 -353.676991 0.155581 BFGS: 115 18:52:18 -353.688588 0.157097 BFGS: 116 18:52:19 -353.711456 0.158664 BFGS: 117 18:52:19 -353.723141 0.160343 BFGS: 118 18:52:20 -353.734902 0.163994 BFGS: 119 18:52:20 -353.746867 0.167880 BFGS: 120 18:52:21 -353.758765 0.171534 BFGS: 121 18:52:22 -353.770738 0.175056 BFGS: 122 18:52:23 -353.782905 0.178451 BFGS: 123 18:52:23 -353.801433 0.181903 BFGS: 124 18:52:25 -353.819648 0.184637 BFGS: 125 18:52:25 -353.835050 0.188191 BFGS: 126 18:52:26 -353.847270 0.190290 BFGS: 127 18:52:27 -353.867662 0.193618 BFGS: 128 18:52:28 -353.880163 0.196745 BFGS: 129 18:52:29 -353.897402 0.200850 BFGS: 130 18:52:29 -353.910105 0.203251 BFGS: 131 18:52:30 -353.922938 0.206889 BFGS: 132 18:52:31 -353.937409 0.209900 BFGS: 133 18:52:32 -353.950454 0.213189 BFGS: 134 18:52:33 -353.963639 0.219057 BFGS: 135 18:52:34 -353.976960 0.224901 BFGS: 136 18:52:35 -353.997041 0.231559 BFGS: 137 18:52:36 -354.025893 0.237090 BFGS: 138 18:52:37 -354.046042 0.242652 BFGS: 139 18:52:37 -354.060620 0.248803 BFGS: 140 18:52:38 -354.074989 0.254038 BFGS: 141 18:52:39 -354.089487 0.259076 BFGS: 142 18:52:40 -354.104115 0.263644 BFGS: 143 18:52:40 -354.118849 0.273813 BFGS: 144 18:52:41 -354.133799 0.285955 BFGS: 145 18:52:41 -354.151993 0.298630 BFGS: 146 18:52:41 -354.172544 0.312010 BFGS: 147 18:52:42 -354.187686 0.326294 BFGS: 148 18:52:44 -354.209550 0.332580 BFGS: 149 18:52:44 -354.239370 0.339816 BFGS: 150 18:52:45 -354.247338 0.352337 BFGS: 151 18:52:46 -354.264090 0.356160 BFGS: 152 18:52:47 -354.280902 0.369462 BFGS: 153 18:52:48 -354.305898 0.377763 BFGS: 154 18:52:48 -354.321656 0.386223 BFGS: 155 18:52:49 -354.339426 0.398290 BFGS: 156 18:52:50 -354.356713 0.408321 BFGS: 157 18:52:51 -354.374765 0.418235 BFGS: 158 18:52:52 -354.392794 0.427400 BFGS: 159 18:52:52 -354.416378 0.435307 BFGS: 160 18:52:53 -354.434831 0.443222 BFGS: 161 18:52:54 -354.454980 0.448017 BFGS: 162 18:52:55 -354.477057 0.451395 BFGS: 163 18:52:56 -354.496773 0.450359 BFGS: 164 18:52:57 -354.510450 0.447284 BFGS: 165 18:52:57 -354.531118 0.432402 BFGS: 166 18:52:58 -354.566451 0.415753 BFGS: 167 18:52:59 -354.596095 0.396042 BFGS: 168 18:53:00 -354.615938 0.360071 BFGS: 169 18:53:01 -354.648115 0.269349 BFGS: 170 18:53:02 -354.680352 0.197810 BFGS: 171 18:53:02 -354.706741 0.266522 BFGS: 172 18:53:03 -354.729156 0.403009 BFGS: 173 18:53:04 -354.765219 0.513642 BFGS: 174 18:53:04 -354.785186 0.495657 BFGS: 175 18:53:05 -354.813967 0.337119 BFGS: 176 18:53:06 -354.844093 0.370447 BFGS: 177 18:53:07 -354.854922 0.275907 BFGS: 178 18:53:08 -354.871522 0.272905 BFGS: 179 18:53:08 -354.884050 0.259609 BFGS: 180 18:53:09 -354.893256 0.215475 BFGS: 181 18:53:10 -354.909884 0.195199 BFGS: 182 18:53:10 -354.917017 0.167564 BFGS: 183 18:53:11 -354.930022 0.154532 BFGS: 184 18:53:11 -354.935773 0.163648 BFGS: 185 18:53:12 -354.940133 0.162063 BFGS: 186 18:53:13 -354.946183 0.153822 BFGS: 187 18:53:13 -354.970622 0.140602 BFGS: 188 18:53:14 -354.982113 0.124264 BFGS: 189 18:53:15 -354.986536 0.108125 BFGS: 190 18:53:16 -354.992772 0.124946 BFGS: 191 18:53:17 -354.997009 0.133319 BFGS: 192 18:53:17 -355.001222 0.139356 BFGS: 193 18:53:17 -355.005538 0.149654 BFGS: 194 18:53:18 -355.009858 0.142698 BFGS: 195 18:53:19 -355.020083 0.210742 BFGS: 196 18:53:20 -355.017454 0.211373 BFGS: 197 18:53:20 -355.022326 0.107406 BFGS: 198 18:53:21 -355.024049 0.102867 BFGS: 199 18:53:22 -355.026978 0.099537 BFGS: 200 18:53:23 -355.022810 0.099525 BFGS: 201 18:53:23 -355.035571 0.158672 BFGS: 202 18:53:24 -355.034025 0.135399 BFGS: 203 18:53:25 -355.036876 0.137129 BFGS: 204 18:53:25 -355.047373 0.167898 BFGS: 205 18:53:26 -355.053290 0.204079 BFGS: 206 18:53:27 -355.060361 0.224613 BFGS: 207 18:53:28 -355.067873 0.227109 BFGS: 208 18:53:28 -355.078341 0.217591 BFGS: 209 18:53:29 -355.081808 0.164148 BFGS: 210 18:53:30 -355.076905 0.091902 BFGS: 211 18:53:30 -355.080617 0.084950 BFGS: 212 18:53:31 -355.084714 0.079246 BFGS: 213 18:53:32 -355.088409 0.076056 BFGS: 214 18:53:32 -355.091357 0.072720 BFGS: 215 18:53:33 -355.089729 0.107181 BFGS: 216 18:53:34 -355.096399 0.094786 BFGS: 217 18:53:35 -355.093928 0.096728 BFGS: 218 18:53:35 -355.100463 0.102396 BFGS: 219 18:53:36 -355.106323 0.061947 BFGS: 220 18:53:37 -355.107924 0.053252 BFGS: 221 18:53:37 -355.109642 0.066922 BFGS: 222 18:53:38 -355.111408 0.098971 BFGS: 223 18:53:39 -355.113836 0.094665 BFGS: 224 18:53:40 -355.115270 0.086511 BFGS: 225 18:53:40 -355.117945 0.077964 BFGS: 226 18:53:41 -355.117031 0.068876 BFGS: 227 18:53:42 -355.120517 0.061866 BFGS: 228 18:53:43 -355.121868 0.079548 BFGS: 229 18:53:44 -355.125273 0.146033 BFGS: 230 18:53:45 -355.134689 0.215313 BFGS: 231 18:53:46 -355.132301 0.290281 BFGS: 232 18:53:46 -355.135086 0.298688 BFGS: 233 18:53:47 -355.144070 0.244096 BFGS: 234 18:53:48 -355.141150 0.176103 BFGS: 235 18:53:49 -355.144067 0.114102 BFGS: 236 18:53:49 -355.148153 0.096576 BFGS: 237 18:53:50 -355.153790 0.181910 BFGS: 238 18:53:51 -355.157703 0.223958 BFGS: 239 18:53:52 -355.168475 0.265607 BFGS: 240 18:53:52 -355.169041 0.168142 BFGS: 241 18:53:53 -355.176353 0.171968 BFGS: 242 18:53:54 -355.172434 0.080152 BFGS: 243 18:53:54 -355.180559 0.105276 BFGS: 244 18:53:55 -355.176277 0.053171 BFGS: 245 18:53:56 -355.177975 0.059867 BFGS: 246 18:53:56 -355.180504 0.079684 BFGS: 247 18:53:57 -355.187936 0.100526 BFGS: 248 18:53:59 -355.184283 0.104379 BFGS: 249 18:54:00 -355.185954 0.111036 BFGS: 250 18:54:00 -355.188690 0.108203 BFGS: 251 18:54:01 -355.190849 0.105230 BFGS: 252 18:54:02 -355.193226 0.093431 BFGS: 253 18:54:03 -355.196337 0.095716 BFGS: 254 18:54:04 -355.194430 0.065366 BFGS: 255 18:54:05 -355.196573 0.083135 BFGS: 256 18:54:06 -355.202752 0.094543 BFGS: 257 18:54:07 -355.205502 0.088875 BFGS: 258 18:54:07 -355.208749 0.098484 BFGS: 259 18:54:08 -355.211321 0.125872 BFGS: 260 18:54:09 -355.213869 0.148975 BFGS: 261 18:54:09 -355.215661 0.161019 BFGS: 262 18:54:10 -355.217296 0.164075 BFGS: 263 18:54:11 -355.218842 0.160716 BFGS: 264 18:54:12 -355.216425 0.151148 BFGS: 265 18:54:13 -355.226139 0.138884 BFGS: 266 18:54:14 -355.227444 0.127486 BFGS: 267 18:54:15 -355.227730 0.112866 BFGS: 268 18:54:15 -355.229282 0.095722 BFGS: 269 18:54:16 -355.244560 0.077162 BFGS: 270 18:54:16 -355.246045 0.066164 BFGS: 271 18:54:17 -355.247734 0.054728 BFGS: 272 18:54:17 -355.248725 0.049230 BFGS: 273 18:54:18 -355.257075 0.273404 BFGS: 274 18:54:19 -355.234464 0.084846 BFGS: 275 18:54:19 -355.244384 0.236940 BFGS: 276 18:54:20 -355.235087 0.211676 BFGS: 277 18:54:21 -355.238357 0.091307 BFGS: 278 18:54:22 -355.258531 0.085164 BFGS: 279 18:54:23 -355.267917 0.195909 BFGS: 280 18:54:24 -355.268923 0.162904 BFGS: 281 18:54:26 -355.260789 0.184529 BFGS: 282 18:54:26 -355.261929 0.184765 BFGS: 283 18:54:27 -355.269385 0.090215 BFGS: 284 18:54:28 -355.270719 0.085426 BFGS: 285 18:54:28 -355.243899 0.217372 BFGS: 286 18:54:29 -355.253360 0.085869 BFGS: 287 18:54:30 -355.253798 0.076844 BFGS: 288 18:54:31 -355.245464 0.244179 BFGS: 289 18:54:31 -355.246168 0.230839 BFGS: 290 18:54:32 -355.255293 0.113320 BFGS: 291 18:54:33 -355.256168 0.095024 BFGS: 292 18:54:34 -355.252762 0.186313 BFGS: 293 18:54:34 -355.257032 0.099521 BFGS: 294 18:54:35 -355.254175 0.172188 BFGS: 295 18:54:36 -355.262655 0.124625 BFGS: 296 18:54:36 -355.262991 0.121296 BFGS: 297 18:54:37 -355.254550 0.183546 BFGS: 298 18:54:38 -355.268096 0.105623 BFGS: 299 18:54:39 -355.259656 0.245181 BFGS: 300 18:54:39 -355.278302 0.122198 BFGS: 301 18:54:40 -355.278811 0.158437 BFGS: 302 18:54:40 -355.279800 0.148989 BFGS: 303 18:54:41 -355.282443 0.130345 BFGS: 304 18:54:42 -355.284533 0.109825 BFGS: 305 18:54:43 -355.286015 0.096527 BFGS: 306 18:54:43 -355.279334 0.091261 BFGS: 307 18:54:44 -355.281880 0.060984 BFGS: 308 18:54:45 -355.283314 0.064410 BFGS: 309 18:54:45 -355.283710 0.066463 BFGS: 310 18:54:46 -355.282477 0.081364 BFGS: 311 18:54:47 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-355.288135 0.083560 BFGS: 9869 19:58:13 -355.294208 0.018670 BFGS: 9870 19:58:14 -355.294291 0.017865 BFGS: 9871 19:58:14 -355.287340 0.084473 BFGS: 9872 19:58:14 -355.294381 0.016946 BFGS: 9873 19:58:14 -355.294447 0.016249 BFGS: 9874 19:58:14 -355.286624 0.085457 BFGS: 9875 19:58:14 -355.288592 0.083294 BFGS: 9876 19:58:14 -355.293964 0.021067 BFGS: 9877 19:58:14 -355.294097 0.019752 BFGS: 9878 19:58:14 -355.288115 0.083694 BFGS: 9879 19:58:15 -355.294213 0.018631 BFGS: 9880 19:58:15 -355.294295 0.017817 BFGS: 9881 19:58:15 -355.287324 0.084533 BFGS: 9882 19:58:15 -355.294385 0.016903 BFGS: 9883 19:58:15 -355.294450 0.016210 BFGS: 9884 19:58:15 -355.286610 0.085481 BFGS: 9885 19:58:15 -355.288578 0.083312 BFGS: 9886 19:58:15 -355.293969 0.021027 BFGS: 9887 19:58:15 -355.294101 0.019718 BFGS: 9888 19:58:16 -355.288102 0.083706 BFGS: 9889 19:58:16 -355.294216 0.018602 BFGS: 9890 19:58:16 -355.294298 0.017791 BFGS: 9891 19:58:16 -355.287313 0.084547 BFGS: 9892 19:58:16 -355.294387 0.016880 BFGS: 9893 19:58:16 -355.294453 0.016187 BFGS: 9894 19:58:16 -355.286601 0.085502 BFGS: 9895 19:58:16 -355.288569 0.083324 BFGS: 9896 19:58:17 -355.293972 0.021003 BFGS: 9897 19:58:17 -355.294103 0.019697 BFGS: 9898 19:58:17 -355.288093 0.083719 BFGS: 9899 19:58:17 -355.294218 0.018583 BFGS: 9900 19:58:17 -355.294300 0.017773 BFGS: 9901 19:58:18 -355.287305 0.084561 BFGS: 9902 19:58:18 -355.294389 0.016863 BFGS: 9903 19:58:18 -355.294454 0.016171 BFGS: 9904 19:58:18 -355.286595 0.085520 BFGS: 9905 19:58:18 -355.288562 0.083333 BFGS: 9906 19:58:18 -355.293974 0.020987 BFGS: 9907 19:58:18 -355.294105 0.019683 BFGS: 9908 19:58:18 -355.288087 0.083729 BFGS: 9909 19:58:19 -355.294220 0.018570 BFGS: 9910 19:58:19 -355.294301 0.017760 BFGS: 9911 19:58:19 -355.287301 0.084572 BFGS: 9912 19:58:20 -355.294390 0.016852 BFGS: 9913 19:58:20 -355.294455 0.016160 BFGS: 9914 19:58:20 -355.286591 0.085535 BFGS: 9915 19:58:21 -355.288558 0.083340 BFGS: 9916 19:58:21 -355.293976 0.020976 BFGS: 9917 19:58:21 -355.294107 0.019673 BFGS: 9918 19:58:22 -355.288084 0.083736 BFGS: 9919 19:58:22 -355.294221 0.018561 BFGS: 9920 19:58:22 -355.294302 0.017752 BFGS: 9921 19:58:23 -355.287298 0.084581 BFGS: 9922 19:58:23 -355.294391 0.016844 BFGS: 9923 19:58:23 -355.294456 0.016152 BFGS: 9924 19:58:23 -355.286589 0.085548 BFGS: 9925 19:58:24 -355.288555 0.083344 BFGS: 9926 19:58:24 -355.293977 0.020968 BFGS: 9927 19:58:24 -355.294108 0.019666 BFGS: 9928 19:58:24 -355.288082 0.083742 BFGS: 9929 19:58:24 -355.294222 0.018556 BFGS: 9930 19:58:25 -355.294303 0.017747 BFGS: 9931 19:58:25 -355.287296 0.084588 BFGS: 9932 19:58:25 -355.294391 0.016839 BFGS: 9933 19:58:25 -355.294456 0.016146 BFGS: 9934 19:58:25 -355.286588 0.085559 BFGS: 9935 19:58:25 -355.288554 0.083348 BFGS: 9936 19:58:25 -355.293978 0.020963 BFGS: 9937 19:58:25 -355.294108 0.019662 BFGS: 9938 19:58:26 -355.288080 0.083746 BFGS: 9939 19:58:26 -355.294222 0.018552 BFGS: 9940 19:58:26 -355.294303 0.017743 BFGS: 9941 19:58:27 -355.287296 0.084593 BFGS: 9942 19:58:27 -355.294392 0.016835 BFGS: 9943 19:58:27 -355.294456 0.016143 BFGS: 9944 19:58:28 -355.286589 0.085569 BFGS: 9945 19:58:28 -355.288553 0.083350 BFGS: 9946 19:58:28 -355.293978 0.020959 BFGS: 9947 19:58:29 -355.294109 0.019659 BFGS: 9948 19:58:29 -355.288080 0.083749 BFGS: 9949 19:58:29 -355.294222 0.018550 BFGS: 9950 19:58:30 -355.294303 0.017741 BFGS: 9951 19:58:30 -355.287296 0.084597 BFGS: 9952 19:58:30 -355.294392 0.016833 BFGS: 9953 19:58:30 -355.294457 0.016141 BFGS: 9954 19:58:31 -355.286589 0.085577 BFGS: 9955 19:58:31 -355.288552 0.083352 BFGS: 9956 19:58:32 -355.293979 0.020956 BFGS: 9957 19:58:32 -355.294109 0.019657 BFGS: 9958 19:58:32 -355.288080 0.083752 BFGS: 9959 19:58:32 -355.294223 0.018548 BFGS: 9960 19:58:32 -355.294304 0.017740 BFGS: 9961 19:58:32 -355.287297 0.084600 BFGS: 9962 19:58:33 -355.294392 0.016832 BFGS: 9963 19:58:33 -355.294457 0.016139 BFGS: 9964 19:58:33 -355.286591 0.085585 BFGS: 9965 19:58:33 -355.288552 0.083353 BFGS: 9966 19:58:33 -355.293979 0.020954 BFGS: 9967 19:58:33 -355.294109 0.019656 BFGS: 9968 19:58:34 -355.288080 0.083753 BFGS: 9969 19:58:34 -355.294223 0.018548 BFGS: 9970 19:58:34 -355.294304 0.017740 BFGS: 9971 19:58:34 -355.287298 0.084602 BFGS: 9972 19:58:35 -355.294392 0.016832 BFGS: 9973 19:58:35 -355.294457 0.016139 BFGS: 9974 19:58:35 -355.286592 0.085593 BFGS: 9975 19:58:35 -355.288552 0.083354 BFGS: 9976 19:58:36 -355.293980 0.020952 BFGS: 9977 19:58:36 -355.294110 0.019656 BFGS: 9978 19:58:36 -355.288081 0.083754 BFGS: 9979 19:58:36 -355.294223 0.018548 BFGS: 9980 19:58:37 -355.294304 0.017740 BFGS: 9981 19:58:37 -355.287299 0.084605 BFGS: 9982 19:58:37 -355.294392 0.016832 BFGS: 9983 19:58:38 -355.294457 0.016139 BFGS: 9984 19:58:38 -355.286594 0.085601 BFGS: 9985 19:58:38 -355.288553 0.083354 BFGS: 9986 19:58:38 -355.293980 0.020951 BFGS: 9987 19:58:39 -355.294110 0.019655 BFGS: 9988 19:58:39 -355.288082 0.083755 BFGS: 9989 19:58:39 -355.294223 0.018548 BFGS: 9990 19:58:40 -355.294304 0.017740 BFGS: 9991 19:58:40 -355.287301 0.084606 BFGS: 9992 19:58:40 -355.294392 0.016833 BFGS: 9993 19:58:41 -355.294457 0.016139 BFGS: 9994 19:58:41 -355.286596 0.085609 BFGS: 9995 19:58:41 -355.288553 0.083355 BFGS: 9996 19:58:42 -355.293980 0.020950 BFGS: 9997 19:58:42 -355.294110 0.019655 BFGS: 9998 19:58:42 -355.288083 0.083756 BFGS: 9999 19:58:43 -355.294223 0.018549 BFGS: 10000 19:58:43 -355.294304 0.017741 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.014731963252239447 eV/Angstrom Maximum stress component: 0.0004412074344816089 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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'] basis = [[2.34432153e-02 2.17937962e-01 8.69634008e-01] [4.76556785e-01 2.82062038e-01 8.69634008e-01] [9.76556785e-01 7.17937962e-01 6.30365992e-01] [5.23443215e-01 7.82062038e-01 6.30365992e-01] [9.76556785e-01 7.82062038e-01 1.30365992e-01] [5.23443215e-01 7.17937962e-01 1.30365992e-01] [2.34432153e-02 2.82062038e-01 3.69634008e-01] [4.76556785e-01 2.17937962e-01 3.69634008e-01] [6.52540261e-01 1.14700308e-01 6.81283144e-01] [8.47459739e-01 3.85299692e-01 6.81283144e-01] [3.47459739e-01 6.14700308e-01 8.18716856e-01] [1.52540261e-01 8.85299692e-01 8.18716856e-01] [3.47459739e-01 8.85299692e-01 3.18716856e-01] [1.52540261e-01 6.14700308e-01 3.18716856e-01] [6.52540261e-01 3.85299692e-01 1.81283144e-01] [8.47459739e-01 1.14700308e-01 1.81283144e-01] [3.67827990e-01 5.86469260e-04 8.15486501e-01] [1.32172010e-01 4.99413531e-01 8.15486501e-01] [6.32172010e-01 5.00586469e-01 6.84513499e-01] [8.67827990e-01 9.99413531e-01 6.84513499e-01] [6.32172010e-01 9.99413531e-01 1.84513499e-01] [8.67827990e-01 5.00586469e-01 1.84513499e-01] [3.67827990e-01 4.99413531e-01 3.15486501e-01] [1.32172010e-01 5.86469260e-04 3.15486501e-01] [8.53466898e-01 1.21384481e-01 5.07877976e-01] [6.46533102e-01 3.78615519e-01 5.07877976e-01] [1.46533102e-01 6.21384481e-01 9.92122024e-01] [3.53466898e-01 8.78615519e-01 9.92122024e-01] [1.46533102e-01 8.78615519e-01 4.92122024e-01] [3.53466898e-01 6.21384481e-01 4.92122024e-01] [8.53466898e-01 3.78615519e-01 7.87797604e-03] [6.46533102e-01 1.21384481e-01 7.87797604e-03] [1.74540131e-01 3.67946529e-02 9.71763506e-01] [3.25459869e-01 4.63205347e-01 9.71763506e-01] [8.25459869e-01 5.36794653e-01 5.28236494e-01] [6.74540131e-01 9.63205347e-01 5.28236494e-01] [8.25459869e-01 9.63205347e-01 2.82364943e-02] [6.74540131e-01 5.36794653e-01 2.82364943e-02] [1.74540131e-01 4.63205347e-01 4.71763506e-01] [3.25459869e-01 3.67946529e-02 4.71763506e-01] [6.45645794e-02 2.09929555e-01 6.53988915e-01] [4.35435421e-01 2.90070445e-01 6.53988915e-01] [9.35435421e-01 7.09929555e-01 8.46011085e-01] [5.64564579e-01 7.90070445e-01 8.46011085e-01] [9.35435421e-01 7.90070445e-01 3.46011085e-01] [5.64564579e-01 7.09929555e-01 3.46011085e-01] [6.45645794e-02 2.90070445e-01 1.53988915e-01] [4.35435421e-01 2.09929555e-01 1.53988915e-01] [7.67924852e-01 5.37072239e-02 6.17355398e-01] [7.32075148e-01 4.46292776e-01 6.17355398e-01] [2.32075148e-01 5.53707224e-01 8.82644602e-01] [2.67924852e-01 9.46292776e-01 8.82644602e-01] [2.32075148e-01 9.46292776e-01 3.82644602e-01] [2.67924852e-01 5.53707224e-01 3.82644602e-01] [7.67924852e-01 4.46292776e-01 1.17355398e-01] [7.32075148e-01 5.37072239e-02 1.17355398e-01] [6.13959295e-02 1.67396515e-01 5.74427044e-03] [4.38604070e-01 3.32603485e-01 5.74427044e-03] [9.38604070e-01 6.67396515e-01 4.94255730e-01] [5.61395930e-01 8.32603485e-01 4.94255730e-01] [9.38604070e-01 8.32603485e-01 9.94255730e-01] [5.61395930e-01 6.67396515e-01 9.94255730e-01] [6.13959295e-02 3.32603485e-01 5.05744270e-01] [4.38604070e-01 1.67396515e-01 5.05744270e-01] [9.54725471e-02 1.44772367e-01 7.43213670e-01] [4.04527453e-01 3.55227633e-01 7.43213670e-01] [9.04527453e-01 6.44772367e-01 7.56786330e-01] [5.95472547e-01 8.55227633e-01 7.56786330e-01] [9.04527453e-01 8.55227633e-01 2.56786330e-01] [5.95472547e-01 6.44772367e-01 2.56786330e-01] [9.54725471e-02 3.55227633e-01 2.43213670e-01] [4.04527453e-01 1.44772367e-01 2.43213670e-01] [9.19329502e-01 3.35934764e-01 8.51112150e-01] [5.80670498e-01 1.64065236e-01 8.51112150e-01] [8.06704979e-02 8.35934764e-01 6.48887850e-01] [4.19329502e-01 6.64065236e-01 6.48887850e-01] [8.06704979e-02 6.64065236e-01 1.48887850e-01] [4.19329502e-01 8.35934764e-01 1.48887850e-01] [9.19329502e-01 1.64065236e-01 3.51112150e-01] [5.80670498e-01 3.35934764e-01 3.51112150e-01]] cellpar = Cell([[6.570004896496989, -3.8002434948548857e-35, 0.0], [-5.105030391551665e-36, 9.570970835699935, 0.0], [0.0, 0.0, 8.893329072941198]]) forces = [[ 6.67318160e-04 -1.15896650e-03 2.70316528e-03] [-6.67318160e-04 1.15896650e-03 2.70316528e-03] [-6.67318160e-04 -1.15896650e-03 -2.70316528e-03] [ 6.67318160e-04 1.15896650e-03 -2.70316528e-03] [-6.67318160e-04 1.15896650e-03 -2.70316528e-03] [ 6.67318160e-04 -1.15896650e-03 -2.70316528e-03] [ 6.67318160e-04 1.15896650e-03 2.70316528e-03] [-6.67318160e-04 -1.15896650e-03 2.70316528e-03] [ 3.55952268e-04 -3.31705909e-04 -3.26181414e-04] [-3.55952268e-04 3.31705909e-04 -3.26181414e-04] [-3.55952268e-04 -3.31705909e-04 3.26181414e-04] [ 3.55952268e-04 3.31705909e-04 3.26181414e-04] [-3.55952268e-04 3.31705909e-04 3.26181414e-04] [ 3.55952268e-04 -3.31705909e-04 3.26181414e-04] [ 3.55952268e-04 3.31705909e-04 -3.26181414e-04] [-3.55952268e-04 -3.31705909e-04 -3.26181414e-04] [-2.61421223e-04 -2.22622555e-04 2.31129650e-04] [ 2.61421223e-04 2.22622555e-04 2.31129650e-04] [ 2.61421223e-04 -2.22622555e-04 -2.31129650e-04] [-2.61421223e-04 2.22622555e-04 -2.31129650e-04] [ 2.61421223e-04 2.22622555e-04 -2.31129650e-04] [-2.61421223e-04 -2.22622555e-04 -2.31129650e-04] [-2.61421223e-04 2.22622555e-04 2.31129650e-04] [ 2.61421223e-04 -2.22622555e-04 2.31129650e-04] [-4.08363132e-04 -4.67063450e-04 7.20504483e-04] [ 4.08363132e-04 4.67063450e-04 7.20504483e-04] [ 4.08363132e-04 -4.67063450e-04 -7.20504483e-04] [-4.08363132e-04 4.67063450e-04 -7.20504483e-04] [ 4.08363132e-04 4.67063450e-04 -7.20504483e-04] [-4.08363132e-04 -4.67063450e-04 -7.20504483e-04] [-4.08363132e-04 4.67063450e-04 7.20504483e-04] [ 4.08363132e-04 -4.67063450e-04 7.20504483e-04] [ 1.88447410e-04 -1.98428357e-04 -4.76407079e-04] [-1.88447410e-04 1.98428357e-04 -4.76407079e-04] [-1.88447410e-04 -1.98428357e-04 4.76407079e-04] [ 1.88447410e-04 1.98428357e-04 4.76407079e-04] [-1.88447410e-04 1.98428357e-04 4.76407079e-04] [ 1.88447410e-04 -1.98428357e-04 4.76407079e-04] [ 1.88447410e-04 1.98428357e-04 -4.76407079e-04] [-1.88447410e-04 -1.98428357e-04 -4.76407079e-04] [-3.60271189e-06 2.44519683e-04 -2.79733073e-04] [ 3.60271189e-06 -2.44519683e-04 -2.79733073e-04] [ 3.60271189e-06 2.44519683e-04 2.79733073e-04] [-3.60271189e-06 -2.44519683e-04 2.79733073e-04] [ 3.60271189e-06 -2.44519683e-04 2.79733073e-04] [-3.60271189e-06 2.44519683e-04 2.79733073e-04] [-3.60271189e-06 -2.44519683e-04 -2.79733073e-04] [ 3.60271189e-06 2.44519683e-04 -2.79733073e-04] [ 1.47319633e-02 -7.57117524e-03 6.13685692e-03] [-1.47319633e-02 7.57117524e-03 6.13685692e-03] [-1.47319633e-02 -7.57117524e-03 -6.13685692e-03] [ 1.47319633e-02 7.57117524e-03 -6.13685692e-03] [-1.47319633e-02 7.57117524e-03 -6.13685692e-03] [ 1.47319633e-02 -7.57117524e-03 -6.13685692e-03] [ 1.47319633e-02 7.57117524e-03 6.13685692e-03] [-1.47319633e-02 -7.57117524e-03 6.13685692e-03] [ 1.45518184e-02 8.34573050e-03 -9.38962278e-03] [-1.45518184e-02 -8.34573050e-03 -9.38962278e-03] [-1.45518184e-02 8.34573050e-03 9.38962278e-03] [ 1.45518184e-02 -8.34573050e-03 9.38962278e-03] [-1.45518184e-02 -8.34573050e-03 9.38962278e-03] [ 1.45518184e-02 8.34573050e-03 9.38962278e-03] [ 1.45518184e-02 -8.34573050e-03 -9.38962278e-03] [-1.45518184e-02 8.34573050e-03 -9.38962278e-03] [-1.33476872e-05 6.71570281e-06 6.41609375e-05] [ 1.33476872e-05 -6.71570281e-06 6.41609375e-05] [ 1.33476872e-05 6.71570281e-06 -6.41609375e-05] [-1.33476872e-05 -6.71570281e-06 -6.41609375e-05] [ 1.33476872e-05 -6.71570281e-06 -6.41609375e-05] [-1.33476872e-05 6.71570281e-06 -6.41609375e-05] [-1.33476872e-05 -6.71570281e-06 6.41609375e-05] [ 1.33476872e-05 6.71570281e-06 6.41609375e-05] [-7.64332277e-05 2.57634021e-05 -5.05518413e-05] [ 7.64332277e-05 -2.57634021e-05 -5.05518413e-05] [ 7.64332277e-05 2.57634021e-05 5.05518413e-05] [-7.64332277e-05 -2.57634021e-05 5.05518413e-05] [ 7.64332277e-05 -2.57634021e-05 5.05518413e-05] [-7.64332277e-05 2.57634021e-05 5.05518413e-05] [-7.64332277e-05 -2.57634021e-05 -5.05518413e-05] [ 7.64332277e-05 2.57634021e-05 -5.05518413e-05]] stress = [-4.41207434e-04 -7.96474954e-05 -2.25621829e-05 0.00000000e+00 0.00000000e+00 -2.63092614e-26] energy per atom = -4.394292456859702 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0