element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B5CD4_mP48_14_2e_5e_e_4e 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', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4742', '3.0213222', '2.2748871', '127.2318', '0.84207211', '0.67419226', '0.11916336', '0.84419858', '0.65489617', '0.27137541', '0.77366837', '0.77424222', '0.96294413', '0.76544851', '0.92233612', '0.34661625', '0.41632921', '0.97906009', '0.17207131', '0.62910256', '0.87709033', '0.16384035', '0.8561718', '0.98797651', '0.22982692', '0.66563857', '0.94077243', '0.22741184', '0.77828871', '0.7669595', '0.070034586', '0.7517657', '0.72774631', '0.31847809', '0.89313165', '0.60518301', '0.055287939', '0.93712015', '0.56911884', '0.33310367'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.60374539 0.67419226 0.72290875] [0.30144776 0.65489617 0.57282317] [0.84778011 0.77424222 0.81072424] [0.07221601 0.92233612 0.41883226] [0.07218659 0.97906009 0.2442579 ] [0.30142186 0.87709033 0.46526221] [0.39651796 0.98797651 0.62634488] [0.21081489 0.94077243 0.43822673] [0.63821954 0.7669595 0.70825412] [0.11480952 0.72774631 0.43328761] [0.78255577 0.60518301 0.83784371] [0.27091281 0.56911884 0.60401648]] spacegroup = 14 cell = [[8.277, 0, 0], [0, 13.518, 0], [-7.3667334053323, 0, 4.380622281681]] ========================================= Step Time Energy fmax BFGS: 0 15:37:39 -191.737625 44.654037 BFGS: 1 15:37:40 -207.280128 11.937140 BFGS: 2 15:37:40 -211.916815 13.066838 BFGS: 3 15:37:40 -215.994228 11.478081 BFGS: 4 15:37:40 -217.862583 12.721205 BFGS: 5 15:37:40 -219.253331 10.953910 BFGS: 6 15:37:40 -215.368634 32.274335 BFGS: 7 15:37:40 -222.127573 7.488717 BFGS: 8 15:37:42 -223.363140 6.639773 BFGS: 9 15:37:43 -223.361131 7.624909 BFGS: 10 15:37:43 -223.873788 4.896501 BFGS: 11 15:37:45 -224.339463 1.948599 BFGS: 12 15:37:46 -224.478689 1.273056 BFGS: 13 15:37:46 -224.725821 3.013055 BFGS: 14 15:37:47 -224.833591 1.609092 BFGS: 15 15:37:48 -224.923300 0.878454 BFGS: 16 15:37:49 -224.973660 0.708200 BFGS: 17 15:37:49 -225.034375 0.723529 BFGS: 18 15:37:51 -225.062451 0.655357 BFGS: 19 15:37:51 -225.111673 0.607723 BFGS: 20 15:37:52 -225.141043 0.424584 BFGS: 21 15:37:53 -225.177389 0.439372 BFGS: 22 15:37:54 -225.204703 0.389963 BFGS: 23 15:37:54 -225.227280 0.427448 BFGS: 24 15:37:55 -225.254982 0.359864 BFGS: 25 15:37:56 -225.276415 0.438500 BFGS: 26 15:37:57 -225.296822 0.409132 BFGS: 27 15:37:58 -225.321463 0.413135 BFGS: 28 15:37:58 -225.346535 0.463796 BFGS: 29 15:37:59 -225.372430 0.529195 BFGS: 30 15:37:59 -225.397464 0.562076 BFGS: 31 15:38:00 -225.424848 0.574253 BFGS: 32 15:38:01 -225.448627 0.573960 BFGS: 33 15:38:01 -225.472628 0.564846 BFGS: 34 15:38:02 -225.495095 0.550077 BFGS: 35 15:38:03 -225.516830 0.530602 BFGS: 36 15:38:03 -225.537800 0.506900 BFGS: 37 15:38:04 -225.557893 0.479231 BFGS: 38 15:38:05 -225.576698 0.448812 BFGS: 39 15:38:06 -225.594800 0.415028 BFGS: 40 15:38:06 -225.613545 0.377792 BFGS: 41 15:38:07 -225.639300 0.342463 BFGS: 42 15:38:08 -225.654656 0.308032 BFGS: 43 15:38:08 -225.669478 0.268136 BFGS: 44 15:38:09 -225.683621 0.227945 BFGS: 45 15:38:09 -225.690662 0.204359 BFGS: 46 15:38:10 -225.703063 0.192093 BFGS: 47 15:38:10 -225.716013 0.183963 BFGS: 48 15:38:11 -225.728526 0.190277 BFGS: 49 15:38:11 -225.743332 0.197107 BFGS: 50 15:38:12 -225.755774 0.204089 BFGS: 51 15:38:13 -225.770731 0.211237 BFGS: 52 15:38:13 -225.783437 0.218607 BFGS: 53 15:38:14 -225.796497 0.225864 BFGS: 54 15:38:15 -225.809695 0.233348 BFGS: 55 15:38:15 -225.823245 0.260354 BFGS: 56 15:38:16 -225.838810 0.293499 BFGS: 57 15:38:17 -225.856140 0.322893 BFGS: 58 15:38:17 -225.872668 0.378711 BFGS: 59 15:38:18 -225.888260 0.395994 BFGS: 60 15:38:19 -225.903121 0.420567 BFGS: 61 15:38:19 -225.918847 0.419234 BFGS: 62 15:38:20 -225.935440 0.431486 BFGS: 63 15:38:20 -225.952830 0.408289 BFGS: 64 15:38:21 -225.966619 0.419381 BFGS: 65 15:38:22 -225.989516 0.369946 BFGS: 66 15:38:23 -226.004425 0.348721 BFGS: 67 15:38:24 -226.023118 0.286885 BFGS: 68 15:38:24 -226.045975 0.254153 BFGS: 69 15:38:25 -226.137006 0.194015 BFGS: 70 15:38:26 -226.198149 0.437211 BFGS: 71 15:38:26 -226.255681 0.521899 BFGS: 72 15:38:27 -226.298945 1.082181 BFGS: 73 15:38:28 -226.356003 1.600011 BFGS: 74 15:38:28 -226.407947 2.409733 BFGS: 75 15:38:29 -226.417342 3.319735 BFGS: 76 15:38:30 -226.441777 2.466254 BFGS: 77 15:38:31 -226.476979 1.869784 BFGS: 78 15:38:31 -226.511711 1.534382 BFGS: 79 15:38:32 -226.534701 1.410979 BFGS: 80 15:38:33 -226.565401 1.437345 BFGS: 81 15:38:34 -226.588602 1.453833 BFGS: 82 15:38:35 -226.613482 1.503222 BFGS: 83 15:38:35 -226.642750 1.542500 BFGS: 84 15:38:36 -226.667791 1.592093 BFGS: 85 15:38:37 -226.692811 1.639970 BFGS: 86 15:38:37 -226.717699 1.691922 BFGS: 87 15:38:38 -226.742554 1.744474 BFGS: 88 15:38:39 -226.767656 1.805571 BFGS: 89 15:38:39 -226.794412 1.909867 BFGS: 90 15:38:40 -226.822270 1.947315 BFGS: 91 15:38:41 -226.847075 2.006380 BFGS: 92 15:38:41 -226.871361 2.057380 BFGS: 93 15:38:42 -226.895442 2.110554 BFGS: 94 15:38:43 -226.919236 2.161786 BFGS: 95 15:38:43 -226.942898 2.212587 BFGS: 96 15:38:44 -226.966412 2.261781 BFGS: 97 15:38:44 -226.989844 2.309378 BFGS: 98 15:38:45 -227.013304 2.357843 BFGS: 99 15:38:46 -227.036562 2.402148 BFGS: 100 15:38:46 -227.059412 2.439351 BFGS: 101 15:38:47 -227.078234 2.475037 BFGS: 102 15:38:47 -227.100449 2.507036 BFGS: 103 15:38:48 -227.122649 2.538418 BFGS: 104 15:38:48 -227.136808 2.576182 BFGS: 105 15:38:49 -227.158844 2.606628 BFGS: 106 15:38:50 -227.184587 2.596803 BFGS: 107 15:38:50 -227.207343 2.622162 BFGS: 108 15:38:50 -227.230646 2.635230 BFGS: 109 15:38:51 -227.254314 2.648195 BFGS: 110 15:38:51 -227.276198 2.657389 BFGS: 111 15:38:52 -227.294399 2.673424 BFGS: 112 15:38:53 -227.319410 2.670384 BFGS: 113 15:38:53 -227.340710 2.679494 BFGS: 114 15:38:54 -227.362258 2.669188 BFGS: 115 15:38:54 -227.386964 2.668348 BFGS: 116 15:38:55 -227.408704 2.653240 BFGS: 117 15:38:55 -227.430336 2.646358 BFGS: 118 15:38:56 -227.453562 2.627589 BFGS: 119 15:38:57 -227.475289 2.612863 BFGS: 120 15:38:57 -227.497161 2.589448 BFGS: 121 15:38:58 -227.518988 2.573917 BFGS: 122 15:38:59 -227.542833 2.543018 BFGS: 123 15:39:00 -227.564626 2.527471 BFGS: 124 15:39:00 -227.586788 2.484841 BFGS: 125 15:39:01 -227.608887 2.459982 BFGS: 126 15:39:01 -227.631202 2.414822 BFGS: 127 15:39:02 -227.652044 2.383040 BFGS: 128 15:39:03 -227.677964 2.333239 BFGS: 129 15:39:04 -227.701785 2.293588 BFGS: 130 15:39:04 -227.724177 2.248600 BFGS: 131 15:39:05 -227.746699 2.200400 BFGS: 132 15:39:05 -227.769153 2.150124 BFGS: 133 15:39:06 -227.789248 2.098710 BFGS: 134 15:39:06 -227.823408 2.048678 BFGS: 135 15:39:07 -227.845504 2.000050 BFGS: 136 15:39:08 -227.869786 1.938674 BFGS: 137 15:39:08 -227.890664 1.897358 BFGS: 138 15:39:09 -227.918533 1.826375 BFGS: 139 15:39:09 -227.940227 1.782092 BFGS: 140 15:39:10 -227.957387 1.717804 BFGS: 141 15:39:10 -227.985119 1.678256 BFGS: 142 15:39:11 -228.004732 1.641515 BFGS: 143 15:39:12 -228.026488 1.573735 BFGS: 144 15:39:12 -228.047964 1.553639 BFGS: 145 15:39:13 -228.074192 1.493352 BFGS: 146 15:39:14 -228.109337 1.484997 BFGS: 147 15:39:15 -228.134817 1.435423 BFGS: 148 15:39:15 -228.158239 1.431729 BFGS: 149 15:39:16 -228.182206 1.413387 BFGS: 150 15:39:17 -228.214872 1.401489 BFGS: 151 15:39:17 -228.248603 1.390165 BFGS: 152 15:39:18 -228.274035 1.401701 BFGS: 153 15:39:18 -228.300796 1.392282 BFGS: 154 15:39:19 -228.345462 1.385224 BFGS: 155 15:39:20 -228.371194 1.374638 BFGS: 156 15:39:21 -228.397438 1.326567 BFGS: 157 15:39:21 -228.423473 1.282616 BFGS: 158 15:39:22 -228.449562 1.183936 BFGS: 159 15:39:22 -228.476152 1.094089 BFGS: 160 15:39:23 -228.505982 0.919613 BFGS: 161 15:39:24 -228.536186 0.755374 BFGS: 162 15:39:25 -228.569646 0.537204 BFGS: 163 15:39:25 -228.595345 0.464699 BFGS: 164 15:39:25 -228.617902 0.460858 BFGS: 165 15:39:26 -228.641887 0.514913 BFGS: 166 15:39:26 -228.601658 0.468878 BFGS: 167 15:39:27 -228.625366 0.463918 BFGS: 168 15:39:27 -228.649377 0.452091 BFGS: 169 15:39:28 -228.671918 0.386183 BFGS: 170 15:39:29 -228.683448 0.312455 BFGS: 171 15:39:29 -228.779073 0.302383 BFGS: 172 15:39:30 -228.798993 0.363950 BFGS: 173 15:39:30 -228.814070 0.274458 BFGS: 174 15:39:31 -228.843000 0.246176 BFGS: 175 15:39:32 -228.862188 0.258587 BFGS: 176 15:39:32 -228.879642 0.255428 BFGS: 177 15:39:33 -228.897014 0.253638 BFGS: 178 15:39:33 -228.915167 0.345584 BFGS: 179 15:39:34 -228.935319 0.330147 BFGS: 180 15:39:34 -228.976066 0.344387 BFGS: 181 15:39:35 -228.995978 0.346267 BFGS: 182 15:39:35 -229.015690 0.366167 BFGS: 183 15:39:36 -229.038834 0.385628 BFGS: 184 15:39:37 -229.040498 0.440744 BFGS: 185 15:39:37 -229.069086 0.381667 BFGS: 186 15:39:38 -229.095178 0.507550 BFGS: 187 15:39:38 -229.118728 0.500144 BFGS: 188 15:39:39 -229.143082 0.568639 BFGS: 189 15:39:40 -229.176742 0.578033 BFGS: 190 15:39:40 -229.215428 0.604122 BFGS: 191 15:39:41 -229.278152 0.461092 BFGS: 192 15:39:41 -229.316933 0.525154 BFGS: 193 15:39:42 -229.341209 0.410873 BFGS: 194 15:39:42 -229.360618 0.399203 BFGS: 195 15:39:43 -229.372383 0.394057 BFGS: 196 15:39:43 -229.391475 0.381444 BFGS: 197 15:39:44 -229.410595 0.367299 BFGS: 198 15:39:44 -229.435831 0.350201 BFGS: 199 15:39:44 -229.455454 0.328093 BFGS: 200 15:39:45 -229.475087 0.303462 BFGS: 201 15:39:46 -229.494511 0.272197 BFGS: 202 15:39:46 -229.521368 0.241991 BFGS: 203 15:39:47 -229.541891 0.227950 BFGS: 204 15:39:47 -229.558220 0.232625 BFGS: 205 15:39:48 -229.557633 0.218152 BFGS: 206 15:39:49 -229.580455 0.269486 BFGS: 207 15:39:50 -229.593646 0.245568 BFGS: 208 15:39:50 -229.608706 0.224681 BFGS: 209 15:39:51 -229.623217 0.219087 BFGS: 210 15:39:52 -229.639417 0.231518 BFGS: 211 15:39:52 -229.651231 0.243239 BFGS: 212 15:39:53 -229.667009 0.245509 BFGS: 213 15:39:54 -229.683550 0.248156 BFGS: 214 15:39:54 -229.693240 0.243478 BFGS: 215 15:39:55 -229.703779 0.237784 BFGS: 216 15:39:55 -229.712785 0.234173 BFGS: 217 15:39:56 -229.721738 0.226365 BFGS: 218 15:39:56 -229.730313 0.221328 BFGS: 219 15:39:57 -229.740490 0.211783 BFGS: 220 15:39:57 -229.748740 0.211164 BFGS: 221 15:39:58 -229.757405 0.196904 BFGS: 222 15:39:58 -229.771705 0.197060 BFGS: 223 15:39:59 -229.780000 0.196588 BFGS: 224 15:40:00 -229.787366 0.185056 BFGS: 225 15:40:00 -229.795347 0.197898 BFGS: 226 15:40:00 -229.807439 0.193114 BFGS: 227 15:40:01 -229.814472 0.202718 BFGS: 228 15:40:01 -229.831783 0.199788 BFGS: 229 15:40:01 -229.839094 0.205846 BFGS: 230 15:40:02 -229.849911 0.208211 BFGS: 231 15:40:02 -229.857767 0.207309 BFGS: 232 15:40:03 -229.866169 0.209285 BFGS: 233 15:40:03 -229.873345 0.200303 BFGS: 234 15:40:03 -229.882304 0.197339 BFGS: 235 15:40:04 -229.892337 0.183209 BFGS: 236 15:40:04 -229.895459 0.231915 BFGS: 237 15:40:04 -229.904034 0.170969 BFGS: 238 15:40:05 -229.912516 0.154425 BFGS: 239 15:40:05 -229.920817 0.159480 BFGS: 240 15:40:06 -229.929252 0.182663 BFGS: 241 15:40:06 -229.937503 0.173431 BFGS: 242 15:40:06 -229.946550 0.202124 BFGS: 243 15:40:07 -229.956817 0.176331 BFGS: 244 15:40:07 -229.971195 0.184698 BFGS: 245 15:40:08 -229.979157 0.183530 BFGS: 246 15:40:09 -229.989585 0.177745 BFGS: 247 15:40:09 -229.998367 0.173101 BFGS: 248 15:40:10 -230.007706 0.180531 BFGS: 249 15:40:10 -230.016412 0.202168 BFGS: 250 15:40:11 -230.025610 0.224513 BFGS: 251 15:40:11 -230.033759 0.244707 BFGS: 252 15:40:12 -230.045322 0.246004 BFGS: 253 15:40:12 -230.053577 0.277310 BFGS: 254 15:40:13 -230.066857 0.259003 BFGS: 255 15:40:13 -230.077776 0.430679 BFGS: 256 15:40:14 -230.093164 0.553371 BFGS: 257 15:40:14 -230.103771 0.503211 BFGS: 258 15:40:14 -230.115777 0.435563 BFGS: 259 15:40:15 -230.128623 0.366820 BFGS: 260 15:40:15 -230.133561 0.347412 BFGS: 261 15:40:16 -230.141068 0.358470 BFGS: 262 15:40:16 -230.151480 0.328522 BFGS: 263 15:40:17 -230.150439 0.339478 BFGS: 264 15:40:17 -230.157095 0.325305 BFGS: 265 15:40:18 -230.164371 0.330248 BFGS: 266 15:40:18 -230.169908 0.329620 BFGS: 267 15:40:19 -230.176173 0.333876 BFGS: 268 15:40:19 -230.182941 0.337015 BFGS: 269 15:40:20 -230.189886 0.340704 BFGS: 270 15:40:20 -230.195281 0.342614 BFGS: 271 15:40:21 -230.202736 0.346062 BFGS: 272 15:40:21 -230.210503 0.348216 BFGS: 273 15:40:21 -230.218485 0.347825 BFGS: 274 15:40:22 -230.226604 0.340155 BFGS: 275 15:40:22 -230.234780 0.337905 BFGS: 276 15:40:23 -230.243049 0.329133 BFGS: 277 15:40:23 -230.250990 0.326893 BFGS: 278 15:40:23 -230.257493 0.318622 BFGS: 279 15:40:24 -230.265200 0.315008 BFGS: 280 15:40:24 -230.272607 0.312987 BFGS: 281 15:40:24 -230.279549 0.314088 BFGS: 282 15:40:25 -230.288918 0.317250 BFGS: 283 15:40:25 -230.297205 0.324179 BFGS: 284 15:40:26 -230.302557 0.335851 BFGS: 285 15:40:26 -230.309125 0.346353 BFGS: 286 15:40:27 -230.313862 0.366020 BFGS: 287 15:40:27 -230.316122 0.383584 BFGS: 288 15:40:27 -230.320645 0.408458 BFGS: 289 15:40:28 -230.325699 0.428096 BFGS: 290 15:40:28 -230.330723 0.452095 BFGS: 291 15:40:29 -230.335791 0.465349 BFGS: 292 15:40:29 -230.343911 0.464210 BFGS: 293 15:40:30 -230.356250 0.465863 BFGS: 294 15:40:30 -230.366954 0.446226 BFGS: 295 15:40:31 -230.380001 0.376564 BFGS: 296 15:40:31 -230.389207 0.318510 BFGS: 297 15:40:31 -230.396357 0.269403 BFGS: 298 15:40:32 -230.400968 0.305754 BFGS: 299 15:40:32 -230.407468 0.305649 BFGS: 300 15:40:33 -230.410067 0.371164 BFGS: 301 15:40:33 -230.415339 0.362964 BFGS: 302 15:40:34 -230.420105 0.391955 BFGS: 303 15:40:34 -230.425330 0.382249 BFGS: 304 15:40:35 -230.428486 0.401190 BFGS: 305 15:40:35 -230.439264 0.393247 BFGS: 306 15:40:35 -230.443294 0.396036 BFGS: 307 15:40:36 -230.446553 0.395889 BFGS: 308 15:40:37 -230.449227 0.392579 BFGS: 309 15:40:37 -230.451547 0.398049 BFGS: 310 15:40:37 -230.453875 0.408575 BFGS: 311 15:40:38 -230.456998 0.419722 BFGS: 312 15:40:38 -230.458614 0.433924 BFGS: 313 15:40:39 -230.459214 0.414821 BFGS: 314 15:40:39 -230.454167 0.420427 BFGS: 315 15:40:40 -230.455554 0.372235 BFGS: 316 15:40:40 -230.456573 0.374459 BFGS: 317 15:40:41 -230.457538 0.336328 BFGS: 318 15:40:41 -230.458510 0.339128 BFGS: 319 15:40:42 -230.460007 0.345792 BFGS: 320 15:40:42 -230.461328 0.350939 BFGS: 321 15:40:42 -230.462573 0.357055 BFGS: 322 15:40:42 -230.462579 0.359553 BFGS: 323 15:40:42 -230.457758 0.355487 BFGS: 324 15:40:42 -230.458488 0.358150 BFGS: 325 15:40:43 -230.460476 0.338950 BFGS: 326 15:40:43 -230.462586 0.335376 BFGS: 327 15:40:43 -230.463883 0.309227 BFGS: 328 15:40:44 -230.465193 0.303114 BFGS: 329 15:40:44 -230.466383 0.276170 BFGS: 330 15:40:45 -230.467403 0.278579 BFGS: 331 15:40:45 -230.468383 0.274050 BFGS: 332 15:40:46 -230.469606 0.291932 BFGS: 333 15:40:46 -230.471260 0.308732 BFGS: 334 15:40:47 -230.474677 0.329235 BFGS: 335 15:40:47 -230.476398 0.335948 BFGS: 336 15:40:47 -230.480638 0.327637 BFGS: 337 15:40:48 -230.488352 0.316190 BFGS: 338 15:40:48 -230.489620 0.294857 BFGS: 339 15:40:49 -230.490684 0.273379 BFGS: 340 15:40:49 -230.491750 0.238796 BFGS: 341 15:40:50 -230.494657 0.210675 BFGS: 342 15:40:50 -230.495790 0.187034 BFGS: 343 15:40:50 -230.496699 0.184528 BFGS: 344 15:40:51 -230.493214 0.183520 BFGS: 345 15:40:51 -230.495371 0.211183 BFGS: 346 15:40:52 -230.493684 0.217584 BFGS: 347 15:40:52 -230.492845 0.224975 BFGS: 348 15:40:53 -230.501322 0.225302 BFGS: 349 15:40:53 -230.501946 0.205883 BFGS: 350 15:40:54 -230.502617 0.191807 BFGS: 351 15:40:54 -230.503394 0.175760 BFGS: 352 15:40:55 -230.499485 0.175097 BFGS: 353 15:40:55 -230.499790 0.181757 BFGS: 354 15:40:56 -230.500030 0.192597 BFGS: 355 15:40:56 -230.500332 0.199499 BFGS: 356 15:40:57 -230.502911 0.202337 BFGS: 357 15:40:57 -230.503266 0.193391 BFGS: 358 15:40:58 -230.503591 0.185306 BFGS: 359 15:40:58 -230.503917 0.174859 BFGS: 360 15:40:59 -230.504267 0.176707 BFGS: 361 15:40:59 -230.498259 0.176395 BFGS: 362 15:40:59 -230.497787 0.179812 BFGS: 363 15:41:00 -230.499239 0.179985 BFGS: 364 15:41:00 -230.500069 0.195165 BFGS: 365 15:41:01 -230.507301 0.183481 BFGS: 366 15:41:01 -230.509700 0.178580 BFGS: 367 15:41:02 -230.508367 0.166787 BFGS: 368 15:41:02 -230.509296 0.156729 BFGS: 369 15:41:02 -230.509747 0.151767 BFGS: 370 15:41:03 -230.510203 0.154281 BFGS: 371 15:41:03 -230.502724 0.162187 BFGS: 372 15:41:04 -230.508156 0.171026 BFGS: 373 15:41:04 -230.510072 0.195760 BFGS: 374 15:41:04 -230.510412 0.193100 BFGS: 375 15:41:05 -230.510726 0.188433 BFGS: 376 15:41:05 -230.510022 0.184471 BFGS: 377 15:41:06 -230.517148 0.170978 BFGS: 378 15:41:06 -230.515347 0.161548 BFGS: 379 15:41:06 -230.515829 0.158234 BFGS: 380 15:41:07 -230.514996 0.161594 BFGS: 381 15:41:07 -230.518225 0.170464 BFGS: 382 15:41:08 -230.520477 0.180334 BFGS: 383 15:41:08 -230.522695 0.177696 BFGS: 384 15:41:09 -230.519587 0.172424 BFGS: 385 15:41:09 -230.520685 0.150891 BFGS: 386 15:41:10 -230.518458 0.143562 BFGS: 387 15:41:10 -230.518724 0.141553 BFGS: 388 15:41:11 -230.518998 0.145111 BFGS: 389 15:41:11 -230.521061 0.148016 BFGS: 390 15:41:12 -230.521483 0.155610 BFGS: 391 15:41:12 -230.522024 0.158127 BFGS: 392 15:41:13 -230.523122 0.169948 BFGS: 393 15:41:13 -230.524916 0.168595 BFGS: 394 15:41:14 -230.524453 0.155992 BFGS: 395 15:41:14 -230.520620 0.134938 BFGS: 396 15:41:14 -230.520922 0.119773 BFGS: 397 15:41:15 -230.521270 0.111627 BFGS: 398 15:41:15 -230.523638 0.111609 BFGS: 399 15:41:16 -230.524697 0.115093 BFGS: 400 15:41:17 -230.525945 0.108674 BFGS: 401 15:41:17 -230.525794 0.107966 BFGS: 402 15:41:18 -230.525951 0.110361 BFGS: 403 15:41:18 -230.525980 0.113001 BFGS: 404 15:41:19 -230.525977 0.114653 BFGS: 405 15:41:19 -230.525992 0.114389 BFGS: 406 15:41:20 -230.526012 0.114287 BFGS: 407 15:41:20 -230.526021 0.114631 BFGS: 408 15:41:21 -230.526048 0.116954 BFGS: 409 15:41:21 -230.526094 0.119069 BFGS: 410 15:41:21 -230.527837 0.130591 BFGS: 411 15:41:22 -230.525994 0.130719 BFGS: 412 15:41:22 -230.527888 0.140183 BFGS: 413 15:41:23 -230.528143 0.127682 BFGS: 414 15:41:23 -230.528288 0.111847 BFGS: 415 15:41:23 -230.526760 0.105039 BFGS: 416 15:41:24 -230.528468 0.104471 BFGS: 417 15:41:24 -230.528532 0.106210 BFGS: 418 15:41:25 -230.529891 0.112803 BFGS: 419 15:41:25 -230.530015 0.113136 BFGS: 420 15:41:26 -230.530144 0.109169 BFGS: 421 15:41:26 -230.530158 0.104270 BFGS: 422 15:41:26 -230.530156 0.102767 BFGS: 423 15:41:27 -230.530158 0.102565 BFGS: 424 15:41:27 -230.530165 0.102873 BFGS: 425 15:41:27 -230.530181 0.103584 BFGS: 426 15:41:28 -230.530220 0.105338 BFGS: 427 15:41:28 -230.530317 0.108629 BFGS: 428 15:41:28 -230.530554 0.114661 BFGS: 429 15:41:29 -230.530925 0.120165 BFGS: 430 15:41:29 -230.531341 0.123386 BFGS: 431 15:41:30 -230.531798 0.125090 BFGS: 432 15:41:30 -230.532284 0.125761 BFGS: 433 15:41:30 -230.532763 0.125631 BFGS: 434 15:41:31 -230.533287 0.125115 BFGS: 435 15:41:31 -230.533819 0.124056 BFGS: 436 15:41:31 -230.534355 0.122687 BFGS: 437 15:41:32 -230.534893 0.121047 BFGS: 438 15:41:32 -230.535431 0.119194 BFGS: 439 15:41:33 -230.535966 0.117161 BFGS: 440 15:41:33 -230.536498 0.114978 BFGS: 441 15:41:33 -230.538809 0.112651 BFGS: 442 15:41:34 -230.538363 0.112452 BFGS: 443 15:41:34 -230.539883 0.108202 BFGS: 444 15:41:34 -230.539408 0.106504 BFGS: 445 15:41:35 -230.539915 0.103639 BFGS: 446 15:41:35 -230.542094 0.100310 BFGS: 447 15:41:35 -230.542591 0.098095 BFGS: 448 15:41:36 -230.543072 0.094802 BFGS: 449 15:41:37 -230.543561 0.091710 BFGS: 450 15:41:37 -230.544006 0.088352 BFGS: 451 15:41:37 -230.544436 0.085161 BFGS: 452 15:41:38 -230.544850 0.081904 BFGS: 453 15:41:38 -230.545250 0.078653 BFGS: 454 15:41:39 -230.545633 0.075386 BFGS: 455 15:41:39 -230.546001 0.072108 BFGS: 456 15:41:40 -230.546353 0.068817 BFGS: 457 15:41:40 -230.546689 0.065512 BFGS: 458 15:41:41 -230.547008 0.062191 BFGS: 459 15:41:41 -230.547310 0.058854 BFGS: 460 15:41:42 -230.547595 0.055500 BFGS: 461 15:41:42 -230.547862 0.052129 BFGS: 462 15:41:43 -230.548112 0.048740 BFGS: 463 15:41:43 -230.547310 0.045384 BFGS: 464 15:41:43 -230.547505 0.042282 BFGS: 465 15:41:44 -230.546116 0.035825 BFGS: 466 15:41:44 -230.546271 0.032802 BFGS: 467 15:41:44 -230.546415 0.029049 BFGS: 468 15:41:45 -230.546550 0.026066 BFGS: 469 15:41:45 -230.546662 0.023026 BFGS: 470 15:41:46 -230.546754 0.019643 BFGS: 471 15:41:46 -230.546830 0.016385 BFGS: 472 15:41:46 -230.546887 0.013041 BFGS: 473 15:41:47 -230.546926 0.009704 BFGS: 474 15:41:47 -230.546947 0.006596 BFGS: 475 15:41:47 -230.546949 0.003376 BFGS: 476 15:41:48 -230.546941 0.000805 BFGS: 477 15:41:48 -230.546940 0.000509 BFGS: 478 15:41:48 -230.546940 0.000200 BFGS: 479 15:41:48 -230.546940 0.000112 BFGS: 480 15:41:48 -230.546940 0.000111 BFGS: 481 15:41:49 -230.546940 0.000101 BFGS: 482 15:41:49 -230.546940 0.000064 BFGS: 483 15:41:49 -230.546940 0.000026 BFGS: 484 15:41:50 -230.546940 0.000018 BFGS: 485 15:41:50 -230.546940 0.000014 BFGS: 486 15:41:51 -230.546940 0.000005 BFGS: 487 15:41:52 -230.546940 0.000003 BFGS: 488 15:41:52 -230.546940 0.000002 BFGS: 489 15:41:52 -230.546940 0.000001 BFGS: 490 15:41:53 -230.546940 0.000000 BFGS: 491 15:41:53 -230.546940 0.000000 BFGS: 492 15:41:53 -230.546940 0.000000 BFGS: 493 15:41:54 -230.546940 0.000000 BFGS: 494 15:41:54 -230.546940 0.000000 BFGS: 495 15:41:55 -230.546940 0.000000 BFGS: 496 15:41:55 -230.546940 0.000000 BFGS: 497 15:41:56 -230.546940 0.000000 BFGS: 498 15:41:56 -230.546940 0.000000 BFGS: 499 15:41:56 -230.546940 0.000000 BFGS: 500 15:41:57 -230.546940 0.000000 Minimization converged after 500 steps. Maximum force component: 1.3508645004133515e-09 eV/Angstrom Maximum stress component: 5.672906868459585e-12 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', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.28798921e-01 6.56694351e-01 7.33417358e-01] [3.71201079e-01 1.56694351e-01 7.66582642e-01] [3.71201079e-01 3.43305649e-01 2.66582642e-01] [6.28798921e-01 8.43305649e-01 2.33417358e-01] [3.84492390e-01 6.41164662e-01 6.48482787e-01] [6.15507610e-01 1.41164662e-01 8.51517213e-01] [6.15507610e-01 3.58835338e-01 3.51517213e-01] [3.84492390e-01 8.58835338e-01 1.48482787e-01] [8.92415719e-01 7.61049704e-01 8.64741020e-01] [1.07584281e-01 2.61049704e-01 6.35258980e-01] [1.07584281e-01 2.38950296e-01 1.35258980e-01] [8.92415719e-01 7.38950296e-01 3.64741020e-01] [9.82607139e-01 9.04572588e-01 3.16488368e-01] [1.73928605e-02 4.04572588e-01 1.83511632e-01] [1.73928605e-02 9.54274123e-02 6.83511632e-01] [9.82607139e-01 5.95427412e-01 8.16488368e-01] [1.29341621e-01 9.34973908e-01 1.50336194e-01] [8.70658379e-01 4.34973908e-01 3.49663806e-01] [8.70658379e-01 6.50260922e-02 8.49663806e-01] [1.29341621e-01 5.65026092e-01 6.50336194e-01] [3.08104950e-01 8.18203708e-01 4.99524462e-01] [6.91895050e-01 3.18203708e-01 4.75537906e-04] [6.91895050e-01 1.81796292e-01 5.00475538e-01] [3.08104950e-01 6.81796292e-01 9.99524462e-01] [3.91511866e-01 9.65242301e-01 6.50461936e-01] [6.08488134e-01 4.65242301e-01 8.49538064e-01] [6.08488134e-01 3.47576986e-02 3.49538064e-01] [3.91511866e-01 5.34757699e-01 1.50461936e-01] [2.00613330e-01 9.12157432e-01 4.09776925e-01] [7.99386670e-01 4.12157432e-01 9.02230748e-02] [7.99386670e-01 8.78425684e-02 5.90223075e-01] [2.00613330e-01 5.87842568e-01 9.09776925e-01] [7.21369906e-01 7.62254401e-01 8.07857173e-01] [2.78630094e-01 2.62254401e-01 6.92142827e-01] [2.78630094e-01 2.37745599e-01 1.92142827e-01] [7.21369906e-01 7.37745599e-01 3.07857173e-01] [2.19216792e-01 7.24262345e-01 5.39104738e-01] [7.80783208e-01 2.24262345e-01 9.60895262e-01] [7.80783208e-01 2.75737655e-01 4.60895262e-01] [2.19216792e-01 7.75737655e-01 3.91047377e-02] [7.32437122e-01 5.74968607e-01 7.38464064e-01] [2.67562878e-01 7.49686065e-02 7.61535936e-01] [2.67562878e-01 4.25031393e-01 2.61535936e-01] [7.32437122e-01 9.25031393e-01 2.38464064e-01] [3.51607758e-01 5.44087810e-01 6.91058676e-01] [6.48392242e-01 4.40878100e-02 8.08941324e-01] [6.48392242e-01 4.55912190e-01 3.08941324e-01] [3.51607758e-01 9.55912190e-01 1.91058676e-01]] cellpar = Cell([[7.620950822322028, -3.605415882351917e-18, 1.0760548713553566], [5.731162152314255e-19, 12.841198392927643, -1.9436937051652958e-17], [-5.72491926972453, -3.649770347394596e-18, 2.855732765682524]]) forces = [[ 9.96928099e-10 -6.83133693e-10 -1.13570029e-11] [-9.96928099e-10 -6.83133693e-10 1.13570029e-11] [-9.96928099e-10 6.83133693e-10 1.13570029e-11] [ 9.96928099e-10 6.83133693e-10 -1.13570029e-11] [ 9.44564441e-10 1.35086450e-09 2.22832513e-10] [-9.44564441e-10 1.35086450e-09 -2.22832513e-10] [-9.44564441e-10 -1.35086450e-09 -2.22832513e-10] [ 9.44564441e-10 -1.35086450e-09 2.22832513e-10] [-7.48895203e-10 -8.52627455e-11 -4.27324008e-10] [ 7.48895203e-10 -8.52627455e-11 4.27324008e-10] [ 7.48895203e-10 8.52627455e-11 4.27324008e-10] [-7.48895203e-10 8.52627455e-11 -4.27324008e-10] [-1.39505161e-10 -2.58073326e-10 -4.61301794e-12] [ 1.39505161e-10 -2.58073326e-10 4.61301794e-12] [ 1.39505161e-10 2.58073326e-10 4.61301794e-12] [-1.39505161e-10 2.58073326e-10 -4.61301794e-12] [-4.74149737e-10 -8.92716341e-11 1.49487750e-10] [ 4.74149737e-10 -8.92716341e-11 -1.49487750e-10] [ 4.74149737e-10 8.92716341e-11 -1.49487750e-10] [-4.74149737e-10 8.92716341e-11 1.49487750e-10] [ 3.32243352e-10 -2.35025172e-10 3.12823491e-10] [-3.32243352e-10 -2.35025172e-10 -3.12823491e-10] [-3.32243352e-10 2.35025172e-10 -3.12823491e-10] [ 3.32243352e-10 2.35025172e-10 3.12823491e-10] [-1.76033847e-10 -3.18540172e-10 -1.95157037e-10] [ 1.76033847e-10 -3.18540172e-10 1.95157037e-10] [ 1.76033847e-10 3.18540172e-10 1.95157037e-10] [-1.76033847e-10 3.18540172e-10 -1.95157037e-10] [ 1.76217507e-10 3.94812838e-10 -3.16336477e-10] [-1.76217507e-10 3.94812838e-10 3.16336477e-10] [-1.76217507e-10 -3.94812838e-10 3.16336477e-10] [ 1.76217507e-10 -3.94812838e-10 -3.16336477e-10] [ 3.15464805e-10 -1.75183848e-10 1.77090973e-10] [-3.15464805e-10 -1.75183848e-10 -1.77090973e-10] [-3.15464805e-10 1.75183848e-10 -1.77090973e-10] [ 3.15464805e-10 1.75183848e-10 1.77090973e-10] [-1.64303334e-10 -3.35589615e-10 5.70923557e-11] [ 1.64303334e-10 -3.35589615e-10 -5.70923557e-11] [ 1.64303334e-10 3.35589615e-10 -5.70923557e-11] [-1.64303334e-10 3.35589615e-10 5.70923557e-11] [-1.00470764e-09 8.80895587e-10 -2.26474314e-10] [ 1.00470764e-09 8.80895587e-10 2.26474314e-10] [ 1.00470764e-09 -8.80895587e-10 2.26474314e-10] [-1.00470764e-09 -8.80895587e-10 -2.26474314e-10] [-6.80599071e-10 -1.03171962e-09 -2.11940265e-10] [ 6.80599071e-10 -1.03171962e-09 2.11940265e-10] [ 6.80599071e-10 1.03171962e-09 2.11940265e-10] [-6.80599071e-10 1.03171962e-09 -2.11940265e-10]] stress = [ 1.42796663e-12 -5.67290687e-12 -5.60950907e-12 -2.46764345e-31 -5.57969088e-12 -5.64803139e-31] energy per atom = -4.748153925967141 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0