element(s): ['C', 'H', 'O'] AFLOW prototype label: AB3C3_mP28_14_e_3e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1854', '0.79756624', '2.7941721', '119.4183', '0.0061710198', '0.067426981', '0.95103208', '0.78821568', '0.02597956', '0.78430239', '0.49668533', '0.72237993', '0.8415634', '0.25118796', '0.51283375', '0.85678433', '0.8027077', '0.94075202', '0.86214651', '0.19422499', '0.26657962', '0.96050157', '0.28742869', '0.6442878', '0.80720545'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.10410686 0.06742698 0.05513894] [0.2196109 0.02597956 0.00391329] [0.81355853 0.72237993 0.65512193] [0.5376193 0.51283375 0.39440363] [0.07841468 0.94075202 0.94056119] [0.27322185 0.26657962 0.23372342] [0.67301779 0.6442878 0.48022324]] spacegroup = 14 cell = [[12.7676, 0, 0], [0, 4.1357, 0], [-11.98317429543, 0, 5.1257242771479]] ========================================= Step Time Energy fmax BFGS: 0 19:56:52 -87.685585 42.796853 BFGS: 1 19:56:52 -99.058741 16.362323 BFGS: 2 19:56:53 -106.736041 21.797764 BFGS: 3 19:56:53 -113.648744 23.868970 BFGS: 4 19:56:54 -118.220962 19.918500 BFGS: 5 19:56:54 -121.458046 18.866716 BFGS: 6 19:56:55 -124.144483 17.275552 BFGS: 7 19:56:55 -126.351121 14.786688 BFGS: 8 19:56:56 -127.817055 9.118851 BFGS: 9 19:56:56 -128.390437 2.850658 BFGS: 10 19:56:57 -128.757607 3.200057 BFGS: 11 19:56:57 -129.282239 3.605613 BFGS: 12 19:56:58 -129.519950 3.655350 BFGS: 13 19:56:58 -129.724413 3.074133 BFGS: 14 19:56:59 -129.979022 1.836991 BFGS: 15 19:57:00 -130.078721 2.515614 BFGS: 16 19:57:00 -130.191361 2.432377 BFGS: 17 19:57:01 -130.315310 2.626048 BFGS: 18 19:57:01 -130.386012 1.762803 BFGS: 19 19:57:02 -130.438587 0.862289 BFGS: 20 19:57:03 -130.485858 0.459401 BFGS: 21 19:57:03 -130.520481 0.586732 BFGS: 22 19:57:04 -130.549111 0.633494 BFGS: 23 19:57:04 -130.530914 0.660301 BFGS: 24 19:57:05 -130.540383 1.130512 BFGS: 25 19:57:05 -130.561780 0.461659 BFGS: 26 19:57:06 -130.573518 0.518233 BFGS: 27 19:57:07 -130.600392 0.495347 BFGS: 28 19:57:08 -130.626456 0.304866 BFGS: 29 19:57:08 -130.639484 0.287815 BFGS: 30 19:57:09 -130.647089 0.313423 BFGS: 31 19:57:10 -130.657884 0.332987 BFGS: 32 19:57:10 -130.665726 0.296558 BFGS: 33 19:57:11 -130.678144 0.232981 BFGS: 34 19:57:12 -130.690104 0.446675 BFGS: 35 19:57:12 -130.702195 0.576908 BFGS: 36 19:57:13 -130.704378 0.662578 BFGS: 37 19:57:14 -130.725017 0.721299 BFGS: 38 19:57:14 -130.736005 0.765017 BFGS: 39 19:57:15 -130.744495 0.791902 BFGS: 40 19:57:16 -130.822395 0.809175 BFGS: 41 19:57:16 -130.833986 0.822919 BFGS: 42 19:57:17 -130.843412 0.851131 BFGS: 43 19:57:17 -130.857203 0.870611 BFGS: 44 19:57:18 -130.871717 0.887275 BFGS: 45 19:57:19 -130.886483 0.898015 BFGS: 46 19:57:19 -130.901631 0.903633 BFGS: 47 19:57:20 -130.916729 0.900223 BFGS: 48 19:57:20 -130.934405 0.888266 BFGS: 49 19:57:21 -130.948810 0.864067 BFGS: 50 19:57:22 -130.963414 0.832491 BFGS: 51 19:57:22 -130.977361 0.781828 BFGS: 52 19:57:23 -130.992404 0.726029 BFGS: 53 19:57:23 -131.005868 0.646212 BFGS: 54 19:57:24 -131.020731 0.564886 BFGS: 55 19:57:24 -131.036152 0.536311 BFGS: 56 19:57:25 -131.053577 0.490679 BFGS: 57 19:57:25 -131.068369 0.449122 BFGS: 58 19:57:26 -131.090308 0.396815 BFGS: 59 19:57:26 -131.104955 0.517887 BFGS: 60 19:57:27 -131.129468 0.454358 BFGS: 61 19:57:28 -131.143544 0.266873 BFGS: 62 19:57:29 -131.165611 0.315584 BFGS: 63 19:57:29 -131.172699 0.404564 BFGS: 64 19:57:30 -131.181958 0.425620 BFGS: 65 19:57:31 -131.188157 0.403013 BFGS: 66 19:57:31 -131.197246 0.355937 BFGS: 67 19:57:32 -131.202990 0.309236 BFGS: 68 19:57:33 -131.212584 0.327218 BFGS: 69 19:57:33 -131.218047 0.392674 BFGS: 70 19:57:34 -131.224236 0.463037 BFGS: 71 19:57:34 -131.231019 0.515661 BFGS: 72 19:57:35 -131.238648 0.559260 BFGS: 73 19:57:36 -131.246979 0.585784 BFGS: 74 19:57:36 -131.255956 0.599020 BFGS: 75 19:57:37 -131.265329 0.596277 BFGS: 76 19:57:38 -131.274910 0.580922 BFGS: 77 19:57:38 -131.284453 0.552999 BFGS: 78 19:57:39 -131.307668 0.553082 BFGS: 79 19:57:40 -131.315867 0.542207 BFGS: 80 19:57:40 -131.324778 0.542580 BFGS: 81 19:57:41 -131.332725 0.516099 BFGS: 82 19:57:41 -131.344113 0.510306 BFGS: 83 19:57:42 -131.378690 0.475323 BFGS: 84 19:57:43 -131.385682 0.444517 BFGS: 85 19:57:43 -131.393464 0.431956 BFGS: 86 19:57:44 -131.400768 0.408690 BFGS: 87 19:57:44 -131.425477 0.400259 BFGS: 88 19:57:45 -131.432279 0.377464 BFGS: 89 19:57:46 -131.453084 0.359905 BFGS: 90 19:57:46 -131.460167 0.341010 BFGS: 91 19:57:47 -131.468653 0.311844 BFGS: 92 19:57:48 -131.476828 0.288166 BFGS: 93 19:57:48 -131.486541 0.277763 BFGS: 94 19:57:49 -131.498685 0.267648 BFGS: 95 19:57:50 -131.510624 0.261358 BFGS: 96 19:57:51 -131.520610 0.318892 BFGS: 97 19:57:52 -131.532435 0.268142 BFGS: 98 19:57:52 -131.540127 0.360774 BFGS: 99 19:57:53 -131.547033 0.275691 BFGS: 100 19:57:54 -131.554827 0.212976 BFGS: 101 19:57:54 -131.560555 0.190241 BFGS: 102 19:57:55 -131.563210 0.088758 BFGS: 103 19:57:55 -131.567301 0.139107 BFGS: 104 19:57:56 -131.571065 0.176346 BFGS: 105 19:57:57 -131.573643 0.154356 BFGS: 106 19:57:57 -131.576286 0.195158 BFGS: 107 19:57:58 -131.578994 0.210942 BFGS: 108 19:57:58 -131.590462 0.225547 BFGS: 109 19:58:00 -131.604466 0.222460 BFGS: 110 19:58:00 -131.607436 0.230801 BFGS: 111 19:58:02 -131.621236 0.228004 BFGS: 112 19:58:02 -131.624605 0.174256 BFGS: 113 19:58:03 -131.637442 0.157297 BFGS: 114 19:58:04 -131.632632 0.151159 BFGS: 115 19:58:04 -131.632820 0.126078 BFGS: 116 19:58:05 -131.633291 0.115675 BFGS: 117 19:58:06 -131.634676 0.091268 BFGS: 118 19:58:06 -131.635473 0.082044 BFGS: 119 19:58:07 -131.637498 0.088666 BFGS: 120 19:58:07 -131.640028 0.120550 BFGS: 121 19:58:08 -131.657749 0.148714 BFGS: 122 19:58:08 -131.661311 0.159332 BFGS: 123 19:58:09 -131.665269 0.157620 BFGS: 124 19:58:09 -131.672674 0.146011 BFGS: 125 19:58:10 -131.676245 0.135848 BFGS: 126 19:58:10 -131.679627 0.119964 BFGS: 127 19:58:11 -131.689603 0.110817 BFGS: 128 19:58:12 -131.691971 0.109274 BFGS: 129 19:58:13 -131.694249 0.108630 BFGS: 130 19:58:14 -131.696386 0.111939 BFGS: 131 19:58:14 -131.698394 0.116720 BFGS: 132 19:58:15 -131.700352 0.122380 BFGS: 133 19:58:16 -131.707930 0.127751 BFGS: 134 19:58:16 -131.709768 0.132236 BFGS: 135 19:58:16 -131.711850 0.134451 BFGS: 136 19:58:17 -131.714172 0.138227 BFGS: 137 19:58:17 -131.716704 0.148286 BFGS: 138 19:58:18 -131.719430 0.156306 BFGS: 139 19:58:19 -131.722325 0.162024 BFGS: 140 19:58:19 -131.722376 0.165536 BFGS: 141 19:58:20 -131.725551 0.166484 BFGS: 142 19:58:20 -131.732781 0.166515 BFGS: 143 19:58:21 -131.740500 0.163257 BFGS: 144 19:58:22 -131.745948 0.159552 BFGS: 145 19:58:22 -131.749040 0.155171 BFGS: 146 19:58:23 -131.752138 0.153535 BFGS: 147 19:58:24 -131.755195 0.157321 BFGS: 148 19:58:25 -131.760691 0.160363 BFGS: 149 19:58:26 -131.763429 0.163057 BFGS: 150 19:58:27 -131.768490 0.165840 BFGS: 151 19:58:27 -131.770950 0.166310 BFGS: 152 19:58:28 -131.773503 0.168884 BFGS: 153 19:58:29 -131.776023 0.168864 BFGS: 154 19:58:30 -131.778620 0.170090 BFGS: 155 19:58:30 -131.785209 0.167663 BFGS: 156 19:58:31 -131.787651 0.176749 BFGS: 157 19:58:32 -131.790053 0.165175 BFGS: 158 19:58:33 -131.781242 0.189972 BFGS: 159 19:58:33 -131.784119 0.201503 BFGS: 160 19:58:34 -131.798849 0.218733 BFGS: 161 19:58:35 -131.808692 0.231797 BFGS: 162 19:58:36 -131.812213 0.254499 BFGS: 163 19:58:37 -131.824891 0.266743 BFGS: 164 19:58:38 -131.827401 0.278787 BFGS: 165 19:58:39 -131.830317 0.293111 BFGS: 166 19:58:39 -131.834991 0.305952 BFGS: 167 19:58:41 -131.838406 0.311322 BFGS: 168 19:58:42 -131.842003 0.325016 BFGS: 169 19:58:42 -131.845856 0.325991 BFGS: 170 19:58:43 -131.838698 0.334853 BFGS: 171 19:58:43 -131.842711 0.330562 BFGS: 172 19:58:44 -131.842312 0.333824 BFGS: 173 19:58:45 -131.846213 0.322837 BFGS: 174 19:58:46 -131.845249 0.316602 BFGS: 175 19:58:46 -131.852403 0.302752 BFGS: 176 19:58:47 -131.860292 0.289963 BFGS: 177 19:58:48 -131.862972 0.279630 BFGS: 178 19:58:49 -131.864114 0.249526 BFGS: 179 19:58:50 -131.867004 0.240878 BFGS: 180 19:58:50 -131.870295 0.201752 BFGS: 181 19:58:51 -131.874385 0.185280 BFGS: 182 19:58:52 -131.880146 0.462156 BFGS: 183 19:58:52 -131.886247 0.386891 BFGS: 184 19:58:53 -131.882680 0.288688 BFGS: 185 19:58:54 -131.890175 0.296337 BFGS: 186 19:58:55 -131.897659 0.318979 BFGS: 187 19:58:55 -131.913281 0.342028 BFGS: 188 19:58:56 -131.931936 0.368791 BFGS: 189 19:58:56 -131.938037 0.270824 BFGS: 190 19:58:57 -131.945114 0.305850 BFGS: 191 19:58:57 -131.953586 0.169509 BFGS: 192 19:58:58 -131.960496 0.254966 BFGS: 193 19:58:59 -131.961269 0.351150 BFGS: 194 19:59:00 -131.965827 0.201661 BFGS: 195 19:59:01 -131.969775 0.187430 BFGS: 196 19:59:02 -131.970412 0.208909 BFGS: 197 19:59:02 -131.973488 0.310752 BFGS: 198 19:59:03 -131.975729 0.242179 BFGS: 199 19:59:04 -131.984260 0.435428 BFGS: 200 19:59:05 -131.989041 0.376437 BFGS: 201 19:59:06 -131.990465 0.198870 BFGS: 202 19:59:07 -131.994952 0.232003 BFGS: 203 19:59:07 -132.000474 0.289964 BFGS: 204 19:59:08 -132.011023 0.342474 BFGS: 205 19:59:09 -132.019313 0.421507 BFGS: 206 19:59:10 -132.026761 0.462594 BFGS: 207 19:59:10 -132.033201 0.510257 BFGS: 208 19:59:11 -132.039320 0.525401 BFGS: 209 19:59:11 -132.045156 0.550862 BFGS: 210 19:59:12 -132.050830 0.545324 BFGS: 211 19:59:13 -132.059666 0.555897 BFGS: 212 19:59:13 -132.072554 0.555425 BFGS: 213 19:59:14 -132.077408 0.557539 BFGS: 214 19:59:14 -132.079136 0.536350 BFGS: 215 19:59:15 -132.083532 0.069230 BFGS: 216 19:59:15 -132.084301 0.089632 BFGS: 217 19:59:16 -132.086140 0.603043 BFGS: 218 19:59:16 -132.091864 0.090731 BFGS: 219 19:59:17 -132.094184 0.067098 BFGS: 220 19:59:17 -132.095204 0.089002 BFGS: 221 19:59:18 -132.095746 0.060159 BFGS: 222 19:59:19 -132.096238 0.079605 BFGS: 223 19:59:19 -132.096516 0.061373 BFGS: 224 19:59:20 -132.096694 0.050899 BFGS: 225 19:59:20 -132.096847 0.048878 BFGS: 226 19:59:21 -132.097109 0.037799 BFGS: 227 19:59:22 -132.097391 0.035920 BFGS: 228 19:59:22 -132.097754 0.042747 BFGS: 229 19:59:23 -132.098260 0.056779 BFGS: 230 19:59:23 -132.098197 0.178548 BFGS: 231 19:59:24 -132.099536 0.199290 BFGS: 232 19:59:25 -132.104376 0.231519 BFGS: 233 19:59:25 -132.105619 0.279015 BFGS: 234 19:59:25 -132.101342 0.332919 BFGS: 235 19:59:26 -132.100716 0.373965 BFGS: 236 19:59:26 -132.101200 0.392488 BFGS: 237 19:59:27 -132.108968 0.367042 BFGS: 238 19:59:27 -132.109534 0.344084 BFGS: 239 19:59:28 -132.110103 0.347902 BFGS: 240 19:59:28 -132.114589 0.301610 BFGS: 241 19:59:29 -132.129200 0.281694 BFGS: 242 19:59:30 -132.131759 0.285863 BFGS: 243 19:59:30 -132.135625 0.149610 BFGS: 244 19:59:31 -132.138048 0.167473 BFGS: 245 19:59:31 -132.139746 0.147516 BFGS: 246 19:59:32 -132.142511 0.139739 BFGS: 247 19:59:33 -132.145165 0.127139 BFGS: 248 19:59:34 -132.145186 0.115023 BFGS: 249 19:59:35 -132.142296 0.091931 BFGS: 250 19:59:36 -132.140856 0.440955 BFGS: 251 19:59:37 -132.138722 0.378504 BFGS: 252 19:59:37 -132.142789 0.201040 BFGS: 253 19:59:38 -132.143342 0.109387 BFGS: 254 19:59:38 -132.143663 0.128386 BFGS: 255 19:59:39 -132.140043 0.495672 BFGS: 256 19:59:39 -132.143866 0.101823 BFGS: 257 19:59:40 -132.146839 0.106113 BFGS: 258 19:59:41 -132.143072 0.422859 BFGS: 259 19:59:42 -132.143335 0.452336 BFGS: 260 19:59:42 -132.143877 0.128117 BFGS: 261 19:59:43 -132.147295 0.090363 BFGS: 262 19:59:44 -132.147897 0.134775 BFGS: 263 19:59:44 -132.144136 0.414103 BFGS: 264 19:59:45 -132.145534 0.432301 BFGS: 265 19:59:46 -132.153043 0.084812 BFGS: 266 19:59:46 -132.163581 0.080341 BFGS: 267 19:59:47 -132.170731 0.088119 BFGS: 268 19:59:48 -132.172828 0.096417 BFGS: 269 19:59:48 -132.175986 0.120109 BFGS: 270 19:59:49 -132.177665 0.147409 BFGS: 271 19:59:50 -132.179046 0.174624 BFGS: 272 19:59:50 -132.175237 0.209280 BFGS: 273 19:59:51 -132.181837 0.232283 BFGS: 274 19:59:51 -132.192510 0.338488 BFGS: 275 19:59:52 -132.193127 0.387316 BFGS: 276 19:59:52 -132.193687 0.421921 BFGS: 277 19:59:53 -132.194208 0.440199 BFGS: 278 19:59:53 -132.204901 0.416244 BFGS: 279 19:59:54 -132.205696 0.408613 BFGS: 280 19:59:55 -132.221512 0.444290 BFGS: 281 19:59:55 -132.225997 0.448057 BFGS: 282 19:59:56 -132.237253 0.438277 BFGS: 283 19:59:57 -132.233080 0.441933 BFGS: 284 19:59:57 -132.226477 0.312003 BFGS: 285 19:59:58 -132.235601 0.313350 BFGS: 286 19:59:59 -132.237656 0.307094 BFGS: 287 19:59:59 -132.239673 0.307085 BFGS: 288 20:00:00 -132.241644 0.303677 BFGS: 289 20:00:00 -132.242058 0.299137 BFGS: 290 20:00:01 -132.245871 0.481742 BFGS: 291 20:00:01 -132.244840 0.461470 BFGS: 292 20:00:02 -132.241579 0.110928 BFGS: 293 20:00:03 -132.243998 0.181551 BFGS: 294 20:00:03 -132.246383 0.152718 BFGS: 295 20:00:04 -132.248432 0.590784 BFGS: 296 20:00:04 -132.250953 0.461283 BFGS: 297 20:00:05 -132.246751 0.143601 BFGS: 298 20:00:05 -132.247091 0.119349 BFGS: 299 20:00:06 -132.251277 0.438543 BFGS: 300 20:00:07 -132.247294 0.111374 BFGS: 301 20:00:07 -132.247371 0.105512 BFGS: 302 20:00:08 -132.251009 0.458074 BFGS: 303 20:00:09 -132.247474 0.099709 BFGS: 304 20:00:10 -132.247524 0.094633 BFGS: 305 20:00:10 -132.249344 0.589905 BFGS: 306 20:00:11 -132.247594 0.091509 BFGS: 307 20:00:12 -132.251492 0.437801 BFGS: 308 20:00:12 -132.247613 0.090208 BFGS: 309 20:00:13 -132.247621 0.090276 BFGS: 310 20:00:14 -132.251428 0.439798 BFGS: 311 20:00:15 -132.251574 0.433884 BFGS: 312 20:00:16 -132.247033 0.117993 BFGS: 313 20:00:16 -132.247417 0.105937 BFGS: 314 20:00:17 -132.251338 0.442460 BFGS: 315 20:00:17 -132.247541 0.099256 BFGS: 316 20:00:18 -132.247584 0.096232 BFGS: 317 20:00:19 -132.251136 0.453369 BFGS: 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0.598392 BFGS: 9875 21:36:58 -132.260482 0.542484 BFGS: 9876 21:36:59 -132.257346 0.129467 BFGS: 9877 21:36:59 -132.257447 0.119473 BFGS: 9878 21:37:00 -132.260138 0.558112 BFGS: 9879 21:37:00 -132.257528 0.110562 BFGS: 9880 21:37:01 -132.257581 0.104059 BFGS: 9881 21:37:01 -132.259586 0.581184 BFGS: 9882 21:37:01 -132.257633 0.096774 BFGS: 9883 21:37:02 -132.257667 0.091424 BFGS: 9884 21:37:02 -132.259119 0.599586 BFGS: 9885 21:37:02 -132.260466 0.543243 BFGS: 9886 21:37:03 -132.257349 0.129287 BFGS: 9887 21:37:03 -132.257450 0.119250 BFGS: 9888 21:37:04 -132.260121 0.558853 BFGS: 9889 21:37:04 -132.257530 0.110314 BFGS: 9890 21:37:04 -132.257583 0.103791 BFGS: 9891 21:37:05 -132.259565 0.582053 BFGS: 9892 21:37:05 -132.257635 0.096488 BFGS: 9893 21:37:05 -132.257669 0.091125 BFGS: 9894 21:37:06 -132.259094 0.600551 BFGS: 9895 21:37:06 -132.260456 0.543716 BFGS: 9896 21:37:07 -132.257348 0.129326 BFGS: 9897 21:37:07 -132.257450 0.119218 BFGS: 9898 21:37:07 -132.260108 0.559417 BFGS: 9899 21:37:08 -132.257531 0.110225 BFGS: 9900 21:37:08 -132.257584 0.103661 BFGS: 9901 21:37:09 -132.259547 0.582802 BFGS: 9902 21:37:09 -132.257636 0.096316 BFGS: 9903 21:37:10 -132.257670 0.090924 BFGS: 9904 21:37:10 -132.259072 0.601410 BFGS: 9905 21:37:11 -132.260449 0.544055 BFGS: 9906 21:37:11 -132.257347 0.129469 BFGS: 9907 21:37:12 -132.257450 0.119275 BFGS: 9908 21:37:12 -132.260097 0.559886 BFGS: 9909 21:37:12 -132.257531 0.110209 BFGS: 9910 21:37:13 -132.257584 0.103596 BFGS: 9911 21:37:13 -132.259530 0.583472 BFGS: 9912 21:37:13 -132.257637 0.096201 BFGS: 9913 21:37:14 -132.256570 0.022751 BFGS: 9914 21:37:14 -132.257657 0.093137 BFGS: 9915 21:37:15 -132.257665 0.091845 BFGS: 9916 21:37:15 -132.259131 0.599029 BFGS: 9917 21:37:15 -132.260477 0.542705 BFGS: 9918 21:37:15 -132.257345 0.129618 BFGS: 9919 21:37:16 -132.257447 0.119550 BFGS: 9920 21:37:16 -132.260130 0.558444 BFGS: 9921 21:37:16 -132.257528 0.110579 BFGS: 9922 21:37:16 -132.257581 0.104034 BFGS: 9923 21:37:16 -132.259574 0.581672 BFGS: 9924 21:37:16 -132.257634 0.096708 BFGS: 9925 21:37:16 -132.257668 0.091329 BFGS: 9926 21:37:16 -132.259104 0.600154 BFGS: 9927 21:37:17 -132.260462 0.543425 BFGS: 9928 21:37:17 -132.257347 0.129442 BFGS: 9929 21:37:17 -132.257449 0.119335 BFGS: 9930 21:37:17 -132.260115 0.559137 BFGS: 9931 21:37:17 -132.257530 0.110342 BFGS: 9932 21:37:17 -132.257583 0.103781 BFGS: 9933 21:37:17 -132.259554 0.582486 BFGS: 9934 21:37:17 -132.257636 0.096438 BFGS: 9935 21:37:18 -132.257670 0.091048 BFGS: 9936 21:37:18 -132.259081 0.601066 BFGS: 9937 21:37:18 -132.260453 0.543869 BFGS: 9938 21:37:18 -132.257347 0.129482 BFGS: 9939 21:37:18 -132.257449 0.119308 BFGS: 9940 21:37:18 -132.260102 0.559668 BFGS: 9941 21:37:19 -132.257530 0.110260 BFGS: 9942 21:37:19 -132.257584 0.103659 BFGS: 9943 21:37:20 -132.259537 0.583196 BFGS: 9944 21:37:20 -132.257637 0.096277 BFGS: 9945 21:37:20 -132.256570 0.022661 BFGS: 9946 21:37:21 -132.257656 0.093212 BFGS: 9947 21:37:21 -132.257664 0.091922 BFGS: 9948 21:37:21 -132.259138 0.598742 BFGS: 9949 21:37:22 -132.260480 0.542579 BFGS: 9950 21:37:22 -132.257345 0.129588 BFGS: 9951 21:37:22 -132.257447 0.119547 BFGS: 9952 21:37:23 -132.260134 0.558277 BFGS: 9953 21:37:23 -132.257527 0.110597 BFGS: 9954 21:37:23 -132.257581 0.104068 BFGS: 9955 21:37:24 -132.259580 0.581446 BFGS: 9956 21:37:24 -132.257634 0.096756 BFGS: 9957 21:37:25 -132.257667 0.091386 BFGS: 9958 21:37:25 -132.259111 0.599905 BFGS: 9959 21:37:26 -132.260464 0.543329 BFGS: 9960 21:37:26 -132.257348 0.129399 BFGS: 9961 21:37:27 -132.257449 0.119319 BFGS: 9962 21:37:27 -132.260118 0.559000 BFGS: 9963 21:37:28 -132.257530 0.110348 BFGS: 9964 21:37:28 -132.257583 0.103801 BFGS: 9965 21:37:29 -132.259559 0.582288 BFGS: 9966 21:37:29 -132.257635 0.096473 BFGS: 9967 21:37:29 -132.257669 0.091091 BFGS: 9968 21:37:30 -132.259087 0.600842 BFGS: 9969 21:37:30 -132.260455 0.543792 BFGS: 9970 21:37:30 -132.257347 0.129431 BFGS: 9971 21:37:31 -132.257449 0.119284 BFGS: 9972 21:37:31 -132.260105 0.559550 BFGS: 9973 21:37:32 -132.257530 0.110258 BFGS: 9974 21:37:32 -132.257584 0.103672 BFGS: 9975 21:37:32 -132.259541 0.583017 BFGS: 9976 21:37:33 -132.257637 0.096304 BFGS: 9977 21:37:33 -132.256570 0.022622 BFGS: 9978 21:37:34 -132.257656 0.093242 BFGS: 9979 21:37:34 -132.257664 0.091954 BFGS: 9980 21:37:34 -132.259143 0.598549 BFGS: 9981 21:37:35 -132.260481 0.542518 BFGS: 9982 21:37:35 -132.257346 0.129538 BFGS: 9983 21:37:36 -132.257447 0.119521 BFGS: 9984 21:37:36 -132.260137 0.558177 BFGS: 9985 21:37:36 -132.257528 0.110591 BFGS: 9986 21:37:37 -132.257581 0.104076 BFGS: 9987 21:37:37 -132.259584 0.581292 BFGS: 9988 21:37:38 -132.257633 0.096777 BFGS: 9989 21:37:38 -132.257667 0.091415 BFGS: 9990 21:37:39 -132.259115 0.599728 BFGS: 9991 21:37:39 -132.260465 0.543273 BFGS: 9992 21:37:39 -132.257348 0.129351 BFGS: 9993 21:37:40 -132.257449 0.119293 BFGS: 9994 21:37:41 -132.260120 0.558909 BFGS: 9995 21:37:41 -132.257530 0.110341 BFGS: 9996 21:37:42 -132.257583 0.103807 BFGS: 9997 21:37:42 -132.259563 0.582148 BFGS: 9998 21:37:42 -132.257635 0.096491 BFGS: 9999 21:37:43 -132.257669 0.091117 BFGS: 10000 21:37:43 -132.259091 0.600676 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.505062989044486 eV/Angstrom Maximum stress component: 0.015117680268330937 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.10118958 0.00480555 0.05526149] [0.89881042 0.50480555 0.44473851] [0.89881042 0.99519445 0.94473851] [0.10118958 0.49519445 0.55526149] [0.18052603 0.78314837 0.98033059] [0.81947397 0.28314837 0.51966941] [0.81947397 0.21685163 0.01966941] [0.18052603 0.71685163 0.48033059] [0.73765574 0.53137501 0.60521968] [0.26234426 0.03137501 0.89478032] [0.26234426 0.46862499 0.39478032] [0.73765574 0.96862499 0.10521968] [0.50182368 0.22662991 0.35688073] [0.49817632 0.72662991 0.14311927] [0.49817632 0.77337009 0.64311927] [0.50182368 0.27337009 0.85688073] [0.02838978 0.78751575 0.88767609] [0.97161022 0.28751575 0.61232391] [0.97161022 0.21248425 0.11232391] [0.02838978 0.71248425 0.38767609] [0.29744687 0.19061366 0.26459128] [0.70255313 0.69061366 0.23540872] [0.70255313 0.80938634 0.73540872] [0.29744687 0.30938634 0.76459128] [0.62668496 0.46557195 0.43846079] [0.37331504 0.96557195 0.06153921] [0.37331504 0.53442805 0.56153921] [0.62668496 0.03442805 0.93846079]] cellpar = Cell([[12.670270567720378, 2.7291771377640533e-17, 0.7090505175855342], [7.127579922214573e-18, 2.9762742369305486, 9.037697862242066e-17], [-11.175225085782136, 8.714112296921643e-17, 4.826986960148531]]) forces = [[-2.51419507e-01 1.68682486e-01 1.13180979e-01] [ 2.51419507e-01 1.68682486e-01 -1.13180979e-01] [ 2.51419507e-01 -1.68682486e-01 -1.13180979e-01] [-2.51419507e-01 -1.68682486e-01 1.13180979e-01] [-3.69046768e-02 1.36281539e-02 6.10531515e-03] [ 3.69046768e-02 1.36281539e-02 -6.10531515e-03] [ 3.69046768e-02 -1.36281539e-02 -6.10531515e-03] [-3.69046768e-02 -1.36281539e-02 6.10531515e-03] [-1.02429440e-04 4.86760528e-06 -7.61012313e-05] [ 1.02429440e-04 4.86760528e-06 7.61012313e-05] [ 1.02429440e-04 -4.86760528e-06 7.61012313e-05] [-1.02429440e-04 -4.86760528e-06 -7.61012313e-05] [-2.00466666e-03 8.01667878e-04 1.56820306e-03] [ 2.00466666e-03 8.01667878e-04 -1.56820306e-03] [ 2.00466666e-03 -8.01667878e-04 -1.56820306e-03] [-2.00466666e-03 -8.01667878e-04 1.56820306e-03] [-1.75591696e-01 9.82062124e-02 1.23286387e-01] [ 1.75591696e-01 9.82062124e-02 -1.23286387e-01] [ 1.75591696e-01 -9.82062124e-02 -1.23286387e-01] [-1.75591696e-01 -9.82062124e-02 1.23286387e-01] [-8.46856160e-02 -2.86109676e-01 -5.05062989e-01] [ 8.46856160e-02 -2.86109676e-01 5.05062989e-01] [ 8.46856160e-02 2.86109676e-01 5.05062989e-01] [-8.46856160e-02 2.86109676e-01 -5.05062989e-01] [-1.58815658e-03 -1.09862811e-03 1.43307363e-03] [ 1.58815658e-03 -1.09862811e-03 -1.43307363e-03] [ 1.58815658e-03 1.09862811e-03 -1.43307363e-03] [-1.58815658e-03 1.09862811e-03 1.43307363e-03]] stress = [ 1.18019396e-02 2.32856924e-03 1.51176803e-02 -3.16560274e-21 2.43292511e-03 -2.76629298e-20] energy per atom = -4.671497452313915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0