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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 13:25:09 -191.737625 44.6540 BFGS: 1 13:25:09 -207.280128 11.9371 BFGS: 2 13:25:09 -211.916815 13.0668 BFGS: 3 13:25:10 -215.994228 11.4781 BFGS: 4 13:25:10 -217.862583 12.7212 BFGS: 5 13:25:10 -219.253331 10.9539 BFGS: 6 13:25:11 -215.368634 32.2743 BFGS: 7 13:25:11 -222.127573 7.4887 BFGS: 8 13:25:12 -223.363140 6.6398 BFGS: 9 13:25:12 -223.361131 7.6249 BFGS: 10 13:25:12 -223.873788 4.8965 BFGS: 11 13:25:13 -224.339463 1.9486 BFGS: 12 13:25:13 -224.478689 1.2731 BFGS: 13 13:25:13 -224.725821 3.0131 BFGS: 14 13:25:14 -224.833591 1.6091 BFGS: 15 13:25:14 -224.923300 0.8785 BFGS: 16 13:25:14 -224.973660 0.7082 BFGS: 17 13:25:15 -225.034375 0.7235 BFGS: 18 13:25:15 -225.062451 0.6554 BFGS: 19 13:25:15 -225.111672 0.6077 BFGS: 20 13:25:16 -225.141043 0.4246 BFGS: 21 13:25:17 -225.177388 0.4394 BFGS: 22 13:25:17 -225.204701 0.3900 BFGS: 23 13:25:17 -225.227278 0.4274 BFGS: 24 13:25:18 -225.254981 0.3599 BFGS: 25 13:25:18 -225.276414 0.4385 BFGS: 26 13:25:18 -225.296821 0.4091 BFGS: 27 13:25:19 -225.321462 0.4131 BFGS: 28 13:25:19 -225.346533 0.4638 BFGS: 29 13:25:19 -225.372429 0.5292 BFGS: 30 13:25:19 -225.397462 0.5620 BFGS: 31 13:25:20 -225.424847 0.5742 BFGS: 32 13:25:20 -225.448625 0.5739 BFGS: 33 13:25:20 -225.472627 0.5648 BFGS: 34 13:25:21 -225.495094 0.5501 BFGS: 35 13:25:21 -225.516828 0.5306 BFGS: 36 13:25:22 -225.537798 0.5069 BFGS: 37 13:25:22 -225.557891 0.4792 BFGS: 38 13:25:22 -225.576696 0.4488 BFGS: 39 13:25:23 -225.594798 0.4150 BFGS: 40 13:25:23 -225.613544 0.3778 BFGS: 41 13:25:23 -225.639298 0.3425 BFGS: 42 13:25:24 -225.654655 0.3080 BFGS: 43 13:25:24 -225.669477 0.2681 BFGS: 44 13:25:24 -225.683619 0.2279 BFGS: 45 13:25:25 -225.690661 0.2044 BFGS: 46 13:25:25 -225.703061 0.1921 BFGS: 47 13:25:25 -225.716012 0.1840 BFGS: 48 13:25:26 -225.728525 0.1903 BFGS: 49 13:25:27 -225.743331 0.1971 BFGS: 50 13:25:27 -225.755773 0.2041 BFGS: 51 13:25:28 -225.770729 0.2112 BFGS: 52 13:25:28 -225.783435 0.2186 BFGS: 53 13:25:28 -225.796495 0.2259 BFGS: 54 13:25:29 -225.809694 0.2333 BFGS: 55 13:25:30 -225.823244 0.2603 BFGS: 56 13:25:30 -225.838810 0.2935 BFGS: 57 13:25:31 -225.856140 0.3229 BFGS: 58 13:25:31 -225.872668 0.3787 BFGS: 59 13:25:32 -225.888259 0.3960 BFGS: 60 13:25:33 -225.903121 0.4205 BFGS: 61 13:25:33 -225.918846 0.4192 BFGS: 62 13:25:34 -225.935439 0.4315 BFGS: 63 13:25:34 -225.952829 0.4083 BFGS: 64 13:25:35 -225.966619 0.4193 BFGS: 65 13:25:35 -225.989519 0.3699 BFGS: 66 13:25:36 -226.004428 0.3487 BFGS: 67 13:25:36 -226.023117 0.2869 BFGS: 68 13:25:37 -226.045973 0.2542 BFGS: 69 13:25:37 -226.137000 0.1940 BFGS: 70 13:25:38 -226.198140 0.4367 BFGS: 71 13:25:39 -226.255693 0.5218 BFGS: 72 13:25:39 -226.298952 1.0822 BFGS: 73 13:25:40 -226.356004 1.6000 BFGS: 74 13:25:40 -226.407956 2.4094 BFGS: 75 13:25:41 -226.417327 3.3203 BFGS: 76 13:25:42 -226.441582 2.4713 BFGS: 77 13:25:42 -226.476625 1.8785 BFGS: 78 13:25:43 -226.511235 1.5437 BFGS: 79 13:25:44 -226.534141 1.4196 BFGS: 80 13:25:44 -226.564741 1.4450 BFGS: 81 13:25:45 -226.587933 1.4614 BFGS: 82 13:25:46 -226.612751 1.5106 BFGS: 83 13:25:47 -226.641966 1.5502 BFGS: 84 13:25:47 -226.666940 1.5999 BFGS: 85 13:25:48 -226.691890 1.6481 BFGS: 86 13:25:49 -226.716701 1.7004 BFGS: 87 13:25:50 -226.741476 1.7533 BFGS: 88 13:25:50 -226.766473 1.8149 BFGS: 89 13:25:51 -226.793146 1.9198 BFGS: 90 13:25:52 -226.820916 1.9578 BFGS: 91 13:25:52 -226.845630 2.0173 BFGS: 92 13:25:52 -226.869824 2.0688 BFGS: 93 13:25:53 -226.893799 2.1225 BFGS: 94 13:25:53 -226.917522 2.1742 BFGS: 95 13:25:54 -226.941096 2.2255 BFGS: 96 13:25:55 -226.964527 2.2751 BFGS: 97 13:25:55 -226.987880 2.3232 BFGS: 98 13:25:56 -227.011265 2.3720 BFGS: 99 13:25:56 -227.034419 2.4166 BFGS: 100 13:25:57 -227.057172 2.4541 BFGS: 101 13:25:57 -227.075911 2.4900 BFGS: 102 13:25:58 -227.098079 2.5222 BFGS: 103 13:25:59 -227.111973 2.5663 BFGS: 104 13:26:00 -227.134535 2.5967 BFGS: 105 13:26:00 -227.156251 2.6149 BFGS: 106 13:26:01 -227.181986 2.6130 BFGS: 107 13:26:01 -227.204731 2.6337 BFGS: 108 13:26:02 -227.228173 2.6495 BFGS: 109 13:26:03 -227.251578 2.6614 BFGS: 110 13:26:03 -227.273415 2.6734 BFGS: 111 13:26:04 -227.291593 2.6883 BFGS: 112 13:26:05 -227.316548 2.6863 BFGS: 113 13:26:06 -227.337829 2.6948 BFGS: 114 13:26:06 -227.359331 2.6855 BFGS: 115 13:26:07 -227.384030 2.6841 BFGS: 116 13:26:08 -227.405736 2.6698 BFGS: 117 13:26:09 -227.427361 2.6624 BFGS: 118 13:26:09 -227.450561 2.6443 BFGS: 119 13:26:10 -227.472284 2.6291 BFGS: 120 13:26:11 -227.494135 2.6063 BFGS: 121 13:26:11 -227.515963 2.5904 BFGS: 122 13:26:13 -227.539898 2.5599 BFGS: 123 13:26:13 -227.561601 2.5443 BFGS: 124 13:26:14 -227.583756 2.5016 BFGS: 125 13:26:15 -227.605871 2.4770 BFGS: 126 13:26:16 -227.628185 2.4317 BFGS: 127 13:26:16 -227.649050 2.4002 BFGS: 128 13:26:17 -227.674980 2.3501 BFGS: 129 13:26:18 -227.698822 2.3108 BFGS: 130 13:26:19 -227.721224 2.2654 BFGS: 131 13:26:19 -227.743771 2.2177 BFGS: 132 13:26:20 -227.766239 2.1667 BFGS: 133 13:26:20 -227.786353 2.1160 BFGS: 134 13:26:21 -227.820520 2.0651 BFGS: 135 13:26:22 -227.842646 2.0169 BFGS: 136 13:26:22 -227.864781 1.9544 BFGS: 137 13:26:23 -227.887890 1.9146 BFGS: 138 13:26:24 -227.915630 1.8428 BFGS: 139 13:26:25 -227.937449 1.7938 BFGS: 140 13:26:26 -227.954419 1.7392 BFGS: 141 13:26:27 -227.982240 1.6824 BFGS: 142 13:26:27 -228.001791 1.6598 BFGS: 143 13:26:28 -228.023445 1.5830 BFGS: 144 13:26:29 -228.044956 1.5651 BFGS: 145 13:26:30 -228.071070 1.5033 BFGS: 146 13:26:30 -228.106253 1.4933 BFGS: 147 13:26:31 -228.131672 1.4463 BFGS: 148 13:26:32 -228.155097 1.4379 BFGS: 149 13:26:33 -228.179046 1.4215 BFGS: 150 13:26:34 -228.211729 1.4073 BFGS: 151 13:26:35 -228.245458 1.3969 BFGS: 152 13:26:36 -228.272125 1.4081 BFGS: 153 13:26:36 -228.297678 1.3991 BFGS: 154 13:26:37 -228.342373 1.3938 BFGS: 155 13:26:38 -228.368134 1.3840 BFGS: 156 13:26:39 -228.394414 1.3380 BFGS: 157 13:26:40 -228.420470 1.2960 BFGS: 158 13:26:41 -228.446573 1.1991 BFGS: 159 13:26:41 -228.473080 1.1133 BFGS: 160 13:26:42 -228.502788 0.9407 BFGS: 161 13:26:43 -228.532508 0.7842 BFGS: 162 13:26:44 -228.567165 0.5485 BFGS: 163 13:26:45 -228.593813 0.4522 BFGS: 164 13:26:45 -228.614926 0.4489 BFGS: 165 13:26:46 -228.639220 0.5071 BFGS: 166 13:26:46 -228.598966 0.4639 BFGS: 167 13:26:47 -228.623425 0.4582 BFGS: 168 13:26:48 -228.647219 0.4445 BFGS: 169 13:26:48 -228.670040 0.3827 BFGS: 170 13:26:48 -228.681626 0.3096 BFGS: 171 13:26:49 -228.776933 0.3036 BFGS: 172 13:26:49 -228.797398 0.3621 BFGS: 173 13:26:50 -228.817085 0.2740 BFGS: 174 13:26:51 -228.841663 0.2449 BFGS: 175 13:26:51 -228.860763 0.2569 BFGS: 176 13:26:52 -228.878578 0.2531 BFGS: 177 13:26:53 -228.895378 0.2560 BFGS: 178 13:26:53 -228.913334 0.3548 BFGS: 179 13:26:54 -228.951767 0.3412 BFGS: 180 13:26:55 -228.973384 0.3558 BFGS: 181 13:26:55 -228.994014 0.3515 BFGS: 182 13:26:56 -229.014034 0.3709 BFGS: 183 13:26:57 -229.037594 0.3901 BFGS: 184 13:26:57 -229.039623 0.4478 BFGS: 185 13:26:58 -229.068396 0.3826 BFGS: 186 13:26:58 -229.095089 0.5106 BFGS: 187 13:26:59 -229.122210 0.5055 BFGS: 188 13:27:00 -229.143914 0.5788 BFGS: 189 13:27:01 -229.173131 0.5997 BFGS: 190 13:27:01 -229.217170 0.5793 BFGS: 191 13:27:02 -229.280563 0.4934 BFGS: 192 13:27:03 -229.317830 0.5089 BFGS: 193 13:27:05 -229.341678 0.4056 BFGS: 194 13:27:06 -229.361354 0.3904 BFGS: 195 13:27:07 -229.374228 0.3876 BFGS: 196 13:27:08 -229.392230 0.3742 BFGS: 197 13:27:09 -229.411248 0.3621 BFGS: 198 13:27:10 -229.436683 0.3447 BFGS: 199 13:27:11 -229.456192 0.3250 BFGS: 200 13:27:13 -229.476147 0.2995 BFGS: 201 13:27:14 -229.495225 0.2717 BFGS: 202 13:27:14 -229.523003 0.2387 BFGS: 203 13:27:15 -229.541262 0.2149 BFGS: 204 13:27:16 -229.561592 0.2114 BFGS: 205 13:27:16 -229.574814 0.2452 BFGS: 206 13:27:17 -229.584352 0.2228 BFGS: 207 13:27:17 -229.595556 0.2784 BFGS: 208 13:27:17 -229.611879 0.2216 BFGS: 209 13:27:18 -229.624646 0.2206 BFGS: 210 13:27:18 -229.640345 0.2459 BFGS: 211 13:27:19 -229.657590 0.2439 BFGS: 212 13:27:19 -229.667797 0.2619 BFGS: 213 13:27:19 -229.678219 0.2481 BFGS: 214 13:27:20 -229.695113 0.2548 BFGS: 215 13:27:20 -229.704542 0.2428 BFGS: 216 13:27:21 -229.713493 0.2374 BFGS: 217 13:27:21 -229.722439 0.2284 BFGS: 218 13:27:21 -229.731103 0.2210 BFGS: 219 13:27:22 -229.741298 0.2118 BFGS: 220 13:27:22 -229.749846 0.2059 BFGS: 221 13:27:22 -229.758425 0.1952 BFGS: 222 13:27:23 -229.773221 0.1880 BFGS: 223 13:27:24 -229.781563 0.1948 BFGS: 224 13:27:24 -229.789122 0.1808 BFGS: 225 13:27:25 -229.797429 0.2005 BFGS: 226 13:27:25 -229.809343 0.1839 BFGS: 227 13:27:26 -229.826346 0.1999 BFGS: 228 13:27:26 -229.833451 0.1916 BFGS: 229 13:27:27 -229.840847 0.2069 BFGS: 230 13:27:27 -229.851354 0.2015 BFGS: 231 13:27:28 -229.859178 0.2064 BFGS: 232 13:27:28 -229.867284 0.2044 BFGS: 233 13:27:29 -229.874487 0.2020 BFGS: 234 13:27:29 -229.883137 0.1959 BFGS: 235 13:27:30 -229.893374 0.1904 BFGS: 236 13:27:31 -229.896074 0.2348 BFGS: 237 13:27:31 -229.905156 0.1868 BFGS: 238 13:27:32 -229.912945 0.1555 BFGS: 239 13:27:32 -229.921624 0.1822 BFGS: 240 13:27:33 -229.929353 0.1631 BFGS: 241 13:27:34 -229.938139 0.1885 BFGS: 242 13:27:34 -229.948433 0.1740 BFGS: 243 13:27:35 -229.958567 0.1778 BFGS: 244 13:27:35 -229.972479 0.1761 BFGS: 245 13:27:36 -229.977615 0.1672 BFGS: 246 13:27:36 -229.989241 0.1668 BFGS: 247 13:27:37 -229.998225 0.1720 BFGS: 248 13:27:37 -230.008233 0.1894 BFGS: 249 13:27:38 -230.017411 0.2089 BFGS: 250 13:27:38 -230.027002 0.2280 BFGS: 251 13:27:39 -230.034853 0.2439 BFGS: 252 13:27:40 -230.048185 0.2541 BFGS: 253 13:27:40 -230.055750 0.2511 BFGS: 254 13:27:41 -230.061904 0.2530 BFGS: 255 13:27:42 -230.080577 0.4480 BFGS: 256 13:27:42 -230.097372 0.5167 BFGS: 257 13:27:43 -230.104400 0.5463 BFGS: 258 13:27:44 -230.117081 0.4598 BFGS: 259 13:27:44 -230.129965 0.3864 BFGS: 260 13:27:45 -230.134459 0.3410 BFGS: 261 13:27:45 -230.140192 0.3576 BFGS: 262 13:27:46 -230.153073 0.3361 BFGS: 263 13:27:46 -230.152837 0.3395 BFGS: 264 13:27:47 -230.161478 0.3316 BFGS: 265 13:27:47 -230.166775 0.3348 BFGS: 266 13:27:48 -230.173212 0.3341 BFGS: 267 13:27:49 -230.179621 0.3360 BFGS: 268 13:27:49 -230.186479 0.3374 BFGS: 269 13:27:50 -230.193604 0.3386 BFGS: 270 13:27:50 -230.199156 0.3392 BFGS: 271 13:27:51 -230.206878 0.3406 BFGS: 272 13:27:52 -230.214826 0.3444 BFGS: 273 13:27:52 -230.222918 0.3345 BFGS: 274 13:27:53 -230.231066 0.3321 BFGS: 275 13:27:53 -230.239479 0.3245 BFGS: 276 13:27:54 -230.247518 0.3229 BFGS: 277 13:27:54 -230.255679 0.3159 BFGS: 278 13:27:55 -230.262034 0.3133 BFGS: 279 13:27:56 -230.269887 0.3066 BFGS: 280 13:27:57 -230.277081 0.3102 BFGS: 281 13:27:57 -230.283007 0.3134 BFGS: 282 13:27:58 -230.293967 0.3193 BFGS: 283 13:27:59 -230.301103 0.3311 BFGS: 284 13:27:59 -230.307742 0.3414 BFGS: 285 13:28:00 -230.312718 0.3570 BFGS: 286 13:28:00 -230.314988 0.3738 BFGS: 287 13:28:01 -230.319575 0.3930 BFGS: 288 13:28:02 -230.324287 0.4131 BFGS: 289 13:28:02 -230.329211 0.4331 BFGS: 290 13:28:03 -230.334360 0.4475 BFGS: 291 13:28:03 -230.341728 0.4495 BFGS: 292 13:28:03 -230.352091 0.4492 BFGS: 293 13:28:04 -230.360143 0.4557 BFGS: 294 13:28:05 -230.370918 0.4268 BFGS: 295 13:28:05 -230.380901 0.3888 BFGS: 296 13:28:05 -230.391228 0.3022 BFGS: 297 13:28:06 -230.398368 0.2847 BFGS: 298 13:28:06 -230.402657 0.2720 BFGS: 299 13:28:07 -230.409546 0.3008 BFGS: 300 13:28:07 -230.413466 0.3507 BFGS: 301 13:28:08 -230.418755 0.3522 BFGS: 302 13:28:08 -230.423745 0.3900 BFGS: 303 13:28:09 -230.430336 0.3669 BFGS: 304 13:28:10 -230.431442 0.4128 BFGS: 305 13:28:10 -230.442535 0.3887 BFGS: 306 13:28:10 -230.445859 0.4061 BFGS: 307 13:28:11 -230.449188 0.3946 BFGS: 308 13:28:11 -230.451512 0.3971 BFGS: 309 13:28:12 -230.453996 0.4024 BFGS: 310 13:28:12 -230.456131 0.4015 BFGS: 311 13:28:13 -230.459017 0.4227 BFGS: 312 13:28:14 -230.459586 0.4169 BFGS: 313 13:28:14 -230.454652 0.4108 BFGS: 314 13:28:15 -230.456105 0.3975 BFGS: 315 13:28:15 -230.457234 0.3690 BFGS: 316 13:28:16 -230.458037 0.3614 BFGS: 317 13:28:16 -230.459268 0.3347 BFGS: 318 13:28:17 -230.460458 0.3395 BFGS: 319 13:28:17 -230.461972 0.3342 BFGS: 320 13:28:18 -230.463283 0.3415 BFGS: 321 13:28:18 -230.464559 0.3409 BFGS: 322 13:28:19 -230.464623 0.3547 BFGS: 323 13:28:19 -230.459928 0.3548 BFGS: 324 13:28:20 -230.460239 0.3663 BFGS: 325 13:28:21 -230.462005 0.3522 BFGS: 326 13:28:21 -230.464140 0.3335 BFGS: 327 13:28:22 -230.465627 0.3108 BFGS: 328 13:28:23 -230.466919 0.2896 BFGS: 329 13:28:23 -230.467881 0.2768 BFGS: 330 13:28:23 -230.468757 0.2728 BFGS: 331 13:28:24 -230.469840 0.2804 BFGS: 332 13:28:25 -230.471365 0.2958 BFGS: 333 13:28:25 -230.473296 0.3183 BFGS: 334 13:28:25 -230.476788 0.3285 BFGS: 335 13:28:26 -230.480983 0.3318 BFGS: 336 13:28:26 -230.488874 0.3197 BFGS: 337 13:28:27 -230.490230 0.3013 BFGS: 338 13:28:27 -230.491431 0.2794 BFGS: 339 13:28:28 -230.492569 0.2440 BFGS: 340 13:28:28 -230.495386 0.2198 BFGS: 341 13:28:28 -230.491986 0.1980 BFGS: 342 13:28:29 -230.493120 0.1950 BFGS: 343 13:28:29 -230.493820 0.1994 BFGS: 344 13:28:30 -230.496099 0.2066 BFGS: 345 13:28:30 -230.496788 0.2259 BFGS: 346 13:28:31 -230.501918 0.2137 BFGS: 347 13:28:31 -230.502312 0.2225 BFGS: 348 13:28:32 -230.502812 0.2072 BFGS: 349 13:28:32 -230.503308 0.1893 BFGS: 350 13:28:33 -230.503857 0.1752 BFGS: 351 13:28:33 -230.504363 0.1674 BFGS: 352 13:28:33 -230.500439 0.1738 BFGS: 353 13:28:34 -230.500790 0.1805 BFGS: 354 13:28:34 -230.501088 0.1936 BFGS: 355 13:28:35 -230.501452 0.1969 BFGS: 356 13:28:35 -230.504037 0.1983 BFGS: 357 13:28:35 -230.504364 0.1951 BFGS: 358 13:28:36 -230.504639 0.1898 BFGS: 359 13:28:36 -230.498531 0.1830 BFGS: 360 13:28:37 -230.498865 0.1778 BFGS: 361 13:28:37 -230.498224 0.1732 BFGS: 362 13:28:37 -230.500070 0.1717 BFGS: 363 13:28:38 -230.499552 0.1722 BFGS: 364 13:28:38 -230.506728 0.1622 BFGS: 365 13:28:39 -230.506709 0.1582 BFGS: 366 13:28:39 -230.508564 0.1543 BFGS: 367 13:28:40 -230.508551 0.1562 BFGS: 368 13:28:40 -230.510238 0.1528 BFGS: 369 13:28:41 -230.510675 0.1625 BFGS: 370 13:28:42 -230.509507 0.1661 BFGS: 371 13:28:42 -230.507812 0.1955 BFGS: 372 13:28:42 -230.510415 0.2005 BFGS: 373 13:28:43 -230.510775 0.1893 BFGS: 374 13:28:43 -230.510165 0.1823 BFGS: 375 13:28:43 -230.510365 0.1751 BFGS: 376 13:28:44 -230.518216 0.1641 BFGS: 377 13:28:44 -230.515357 0.1621 BFGS: 378 13:28:45 -230.515828 0.1639 BFGS: 379 13:28:45 -230.516531 0.1755 BFGS: 380 13:28:45 -230.517730 0.1941 BFGS: 381 13:28:46 -230.521251 0.1987 BFGS: 382 13:28:47 -230.523325 0.1891 BFGS: 383 13:28:47 -230.519137 0.1705 BFGS: 384 13:28:48 -230.519995 0.1428 BFGS: 385 13:28:48 -230.520544 0.1317 BFGS: 386 13:28:48 -230.521827 0.1324 BFGS: 387 13:28:49 -230.521101 0.1477 BFGS: 388 13:28:49 -230.521281 0.1537 BFGS: 389 13:28:50 -230.522668 0.1651 BFGS: 390 13:28:50 -230.523237 0.1802 BFGS: 391 13:28:50 -230.524444 0.1966 BFGS: 392 13:28:51 -230.523429 0.1937 BFGS: 393 13:28:51 -230.522718 0.1721 BFGS: 394 13:28:52 -230.523548 0.1519 BFGS: 395 13:28:52 -230.522919 0.1266 BFGS: 396 13:28:53 -230.523122 0.1112 BFGS: 397 13:28:53 -230.523330 0.1019 BFGS: 398 13:28:54 -230.523640 0.0966 BFGS: 399 13:28:54 -230.524193 0.0969 BFGS: 400 13:28:54 -230.524927 0.1008 BFGS: 401 13:28:55 -230.525545 0.1062 BFGS: 402 13:28:55 -230.526245 0.1123 BFGS: 403 13:28:56 -230.526273 0.1143 BFGS: 404 13:28:56 -230.526261 0.1147 BFGS: 405 13:28:57 -230.526268 0.1141 BFGS: 406 13:28:57 -230.526281 0.1139 BFGS: 407 13:28:57 -230.526292 0.1151 BFGS: 408 13:28:58 -230.526323 0.1161 BFGS: 409 13:28:58 -230.526370 0.1171 BFGS: 410 13:28:59 -230.526387 0.1156 BFGS: 411 13:28:59 -230.526396 0.1142 BFGS: 412 13:29:00 -230.526402 0.1120 BFGS: 413 13:29:00 -230.526407 0.1091 BFGS: 414 13:29:00 -230.526427 0.1060 BFGS: 415 13:29:01 -230.526525 0.0960 BFGS: 416 13:29:01 -230.526710 0.0868 BFGS: 417 13:29:02 -230.527116 0.0787 BFGS: 418 13:29:02 -230.528267 0.0786 BFGS: 419 13:29:03 -230.530239 0.0923 BFGS: 420 13:29:03 -230.530350 0.0959 BFGS: 421 13:29:04 -230.530393 0.1028 BFGS: 422 13:29:04 -230.530396 0.1034 BFGS: 423 13:29:04 -230.530393 0.1048 BFGS: 424 13:29:05 -230.530388 0.1046 BFGS: 425 13:29:05 -230.530377 0.1038 BFGS: 426 13:29:05 -230.530370 0.1025 BFGS: 427 13:29:06 -230.530371 0.1009 BFGS: 428 13:29:06 -230.530397 0.0995 BFGS: 429 13:29:06 -230.529487 0.1007 BFGS: 430 13:29:07 -230.529741 0.0967 BFGS: 431 13:29:07 -230.530152 0.0968 BFGS: 432 13:29:08 -230.530610 0.0978 BFGS: 433 13:29:08 -230.531106 0.0983 BFGS: 434 13:29:08 -230.531628 0.0985 BFGS: 435 13:29:08 -230.532168 0.0983 BFGS: 436 13:29:09 -230.532719 0.0977 BFGS: 437 13:29:09 -230.533277 0.0969 BFGS: 438 13:29:10 -230.533838 0.0958 BFGS: 439 13:29:10 -230.534399 0.0946 BFGS: 440 13:29:10 -230.534957 0.0931 BFGS: 441 13:29:11 -230.535510 0.0915 BFGS: 442 13:29:11 -230.537851 0.0897 BFGS: 443 13:29:11 -230.538411 0.0884 BFGS: 444 13:29:12 -230.538950 0.0868 BFGS: 445 13:29:12 -230.539456 0.0848 BFGS: 446 13:29:12 -230.539968 0.0827 BFGS: 447 13:29:13 -230.540465 0.0805 BFGS: 448 13:29:13 -230.539364 0.0782 BFGS: 449 13:29:14 -230.541408 0.0761 BFGS: 450 13:29:14 -230.541859 0.0737 BFGS: 451 13:29:14 -230.543968 0.0712 BFGS: 452 13:29:15 -230.542833 0.0695 BFGS: 453 13:29:15 -230.544836 0.0675 BFGS: 454 13:29:16 -230.543656 0.0646 BFGS: 455 13:29:16 -230.545618 0.0623 BFGS: 456 13:29:17 -230.544397 0.0593 BFGS: 457 13:29:17 -230.544740 0.0566 BFGS: 458 13:29:17 -230.545064 0.0539 BFGS: 459 13:29:18 -230.545369 0.0511 BFGS: 460 13:29:18 -230.545658 0.0483 BFGS: 461 13:29:19 -230.545928 0.0455 BFGS: 462 13:29:19 -230.546181 0.0427 BFGS: 463 13:29:19 -230.546416 0.0399 BFGS: 464 13:29:20 -230.545600 0.0371 BFGS: 465 13:29:20 -230.545801 0.0343 BFGS: 466 13:29:20 -230.545987 0.0319 BFGS: 467 13:29:21 -230.546155 0.0292 BFGS: 468 13:29:21 -230.546307 0.0265 BFGS: 469 13:29:22 -230.546442 0.0237 BFGS: 470 13:29:22 -230.546559 0.0209 BFGS: 471 13:29:22 -230.546674 0.0181 BFGS: 472 13:29:23 -230.546759 0.0155 BFGS: 473 13:29:23 -230.546826 0.0127 BFGS: 474 13:29:23 -230.546876 0.0104 BFGS: 475 13:29:24 -230.546910 0.0081 BFGS: 476 13:29:24 -230.546927 0.0066 BFGS: 477 13:29:24 -230.546928 0.0068 BFGS: 478 13:29:25 -230.546928 0.0066 BFGS: 479 13:29:25 -230.546928 0.0048 BFGS: 480 13:29:26 -230.546928 0.0054 BFGS: 481 13:29:26 -230.546932 0.0043 BFGS: 482 13:29:27 -230.546935 0.0026 BFGS: 483 13:29:27 -230.546938 0.0007 BFGS: 484 13:29:27 -230.546939 0.0004 BFGS: 485 13:29:28 -230.546940 0.0001 BFGS: 486 13:29:28 -230.546940 0.0000 BFGS: 487 13:29:29 -230.546940 0.0000 BFGS: 488 13:29:29 -230.546940 0.0000 BFGS: 489 13:29:30 -230.546940 0.0000 BFGS: 490 13:29:30 -230.546940 0.0000 BFGS: 491 13:29:30 -230.546940 0.0000 BFGS: 492 13:29:31 -230.546940 0.0000 BFGS: 493 13:29:31 -230.546940 0.0000 BFGS: 494 13:29:32 -230.546940 0.0000 BFGS: 495 13:29:32 -230.546940 0.0000 BFGS: 496 13:29:33 -230.546940 0.0000 BFGS: 497 13:29:33 -230.546940 0.0000 BFGS: 498 13:29:33 -230.546940 0.0000 Minimization converged after 498 steps. Maximum force component: 8.549911040206141e-09 eV/Angstrom Maximum stress component: 2.8569740854898215e-10 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] [9.82607140e-01 9.04572588e-01 3.16488368e-01] [1.73928605e-02 4.04572588e-01 1.83511632e-01] [1.73928605e-02 9.54274124e-02 6.83511632e-01] [9.82607140e-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 4.75538124e-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 3.47576987e-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 9.02230747e-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 3.91047375e-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 4.40878099e-02 8.08941324e-01] [6.48392242e-01 4.55912190e-01 3.08941324e-01] [3.51607758e-01 9.55912190e-01 1.91058676e-01]] cellpar = Cell([[7.620242153791224, 1.2361596093813301e-18, 1.081061991940457], [-1.0775051390548602e-18, 12.841198391991437, 2.3472371340301928e-18], [-5.726794395585923, -5.165785081622177e-19, 2.851970586659929]]) forces = [[ 3.08498339e-09 -1.04247464e-09 8.47702867e-10] [-3.08498339e-09 -1.04247464e-09 -8.47702867e-10] [-3.08498339e-09 1.04247464e-09 -8.47702867e-10] [ 3.08498339e-09 1.04247464e-09 8.47702867e-10] [ 4.15630871e-09 -1.39587136e-10 9.46045951e-10] [-4.15630871e-09 -1.39587136e-10 -9.46045951e-10] [-4.15630871e-09 1.39587136e-10 -9.46045951e-10] [ 4.15630871e-09 1.39587136e-10 9.46045951e-10] [ 6.49086058e-10 2.82493294e-10 4.69913171e-10] [-6.49086058e-10 2.82493294e-10 -4.69913171e-10] [-6.49086058e-10 -2.82493294e-10 -4.69913171e-10] [ 6.49086058e-10 -2.82493294e-10 4.69913171e-10] [-1.87820918e-09 1.60000127e-09 -7.72177891e-10] [ 1.87820918e-09 1.60000127e-09 7.72177891e-10] [ 1.87820918e-09 -1.60000127e-09 7.72177891e-10] [-1.87820918e-09 -1.60000127e-09 -7.72177891e-10] [-1.36052812e-09 -4.65501937e-10 -3.93863751e-11] [ 1.36052812e-09 -4.65501937e-10 3.93863751e-11] [ 1.36052812e-09 4.65501937e-10 3.93863751e-11] [-1.36052812e-09 4.65501937e-10 -3.93863751e-11] [ 3.30274150e-09 8.40917098e-10 7.60678754e-10] [-3.30274150e-09 8.40917098e-10 -7.60678754e-10] [-3.30274150e-09 -8.40917098e-10 -7.60678754e-10] [ 3.30274150e-09 -8.40917098e-10 7.60678754e-10] [-1.42857868e-10 1.55273607e-09 1.96045866e-09] [ 1.42857868e-10 1.55273607e-09 -1.96045866e-09] [ 1.42857868e-10 -1.55273607e-09 -1.96045866e-09] [-1.42857868e-10 -1.55273607e-09 1.96045866e-09] [-2.96029158e-09 1.74083555e-09 -2.66898001e-09] [ 2.96029158e-09 1.74083555e-09 2.66898001e-09] [ 2.96029158e-09 -1.74083555e-09 2.66898001e-09] [-2.96029158e-09 -1.74083555e-09 -2.66898001e-09] [-1.32887342e-09 8.97101540e-10 -7.93042347e-10] [ 1.32887342e-09 8.97101540e-10 7.93042347e-10] [ 1.32887342e-09 -8.97101540e-10 7.93042347e-10] [-1.32887342e-09 -8.97101540e-10 -7.93042347e-10] [-5.10589371e-09 4.50746110e-09 -2.23172713e-09] [ 5.10589371e-09 4.50746110e-09 2.23172713e-09] [ 5.10589371e-09 -4.50746110e-09 2.23172713e-09] [-5.10589371e-09 -4.50746110e-09 -2.23172713e-09] [ 9.27162617e-10 1.10741759e-09 4.67082925e-10] [-9.27162617e-10 1.10741759e-09 -4.67082925e-10] [-9.27162617e-10 -1.10741759e-09 -4.67082925e-10] [ 9.27162617e-10 -1.10741759e-09 4.67082925e-10] [ 3.37079347e-10 -8.54991104e-09 1.70831794e-09] [-3.37079347e-10 -8.54991104e-09 -1.70831794e-09] [-3.37079347e-10 8.54991104e-09 -1.70831794e-09] [ 3.37079347e-10 8.54991104e-09 1.70831794e-09]] stress = [-8.80690838e-11 -2.85697409e-10 2.63246081e-12 4.47739841e-29 -2.97248105e-11 4.02919440e-29] energy per atom = -4.748153925966875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0