element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B8C2_mP52_14_3e_8e_2e 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', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0587', '1.6797828', '2.3115025', '126.0904', '0.81919346', '0.67028014', '0.53385602', '0.28216262', '0.71363667', '0.68698847', '0.46015493', '0.87815061', '0.63026304', '0.84620133', '0.56678645', '0.56253965', '0.84468081', '0.67759535', '0.46232862', '0.61347903', '0.70208643', '0.50195713', '0.30007725', '0.60603483', '0.69889598', '0.40182112', '0.76441106', '0.77307127', '0.61160778', '0.90588487', '0.72374111', '0.28179315', '0.94368012', '0.59032079', '0.55549756', '0.88895835', '0.58420262', '0.0086020774', '0.75311648', '0.63145098', '0.38656381', '0.74290332', '0.62187124'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.75148142 0.67028014 0.28533744] [0.90818568 0.71363667 0.59517415] [0.19962885 0.87815061 0.82989189] [0.72112203 0.56678645 0.28366168] [0.92002357 0.67759535 0.38235219] [0.60956477 0.70208643 0.1115219 ] [0.90228529 0.60603483 0.60118127] [0.85567858 0.76441106 0.62874985] [0.16412556 0.90588487 0.88786667] [0.10115157 0.94368012 0.69147236] [0.38709232 0.88895835 0.97129494] [0.74570012 0.75311648 0.3771511 ] [0.14282133 0.74290332 0.76469257]] spacegroup = 14 cell = [[11.5272, 0, 0], [0, 10.1773, 0], [-10.375588949339, 0, 5.9482415926357]] ========================================= Step Time Energy fmax BFGS: 0 09:11:46 -210.774977 8.021648 BFGS: 1 09:11:46 -211.044452 5.726675 BFGS: 2 09:11:47 -213.096288 4.632105 BFGS: 3 09:11:47 -214.858607 1.346564 BFGS: 4 09:11:48 -215.756732 3.311903 BFGS: 5 09:11:48 -216.018720 4.371131 BFGS: 6 09:11:49 -216.326650 1.706135 BFGS: 7 09:11:49 -216.517074 0.849158 BFGS: 8 09:11:50 -216.649395 0.469553 BFGS: 9 09:11:50 -216.770981 0.872824 BFGS: 10 09:11:51 -216.842045 0.563393 BFGS: 11 09:11:51 -216.886957 0.284416 BFGS: 12 09:11:52 -216.913340 0.256824 BFGS: 13 09:11:52 -216.933245 0.269275 BFGS: 14 09:11:53 -216.944391 0.178483 BFGS: 15 09:11:53 -216.948857 0.099104 BFGS: 16 09:11:54 -216.954759 0.191689 BFGS: 17 09:11:54 -216.960630 0.226786 BFGS: 18 09:11:54 -216.966176 0.137500 BFGS: 19 09:11:55 -216.969580 0.070786 BFGS: 20 09:11:55 -216.971313 0.078809 BFGS: 21 09:11:56 -216.972974 0.107067 BFGS: 22 09:11:56 -216.973792 0.085243 BFGS: 23 09:11:57 -216.970833 0.051824 BFGS: 24 09:11:57 -216.976616 0.062710 BFGS: 25 09:11:57 -216.973054 0.076626 BFGS: 26 09:11:58 -216.974116 0.058613 BFGS: 27 09:11:58 -216.976498 0.065799 BFGS: 28 09:11:58 -216.978697 0.083914 BFGS: 29 09:11:59 -216.987132 0.121301 BFGS: 30 09:11:59 -216.992041 0.119751 BFGS: 31 09:12:00 -217.005295 0.155225 BFGS: 32 09:12:00 -217.013502 0.178279 BFGS: 33 09:12:00 -217.029204 0.208039 BFGS: 34 09:12:01 -217.039777 0.207885 BFGS: 35 09:12:02 -217.051197 0.188646 BFGS: 36 09:12:02 -217.059221 0.154932 BFGS: 37 09:12:02 -217.068282 0.123625 BFGS: 38 09:12:03 -217.075579 0.108421 BFGS: 39 09:12:03 -217.081037 0.121204 BFGS: 40 09:12:04 -217.090497 0.133851 BFGS: 41 09:12:04 -217.095340 0.171008 BFGS: 42 09:12:04 -217.096990 0.144340 BFGS: 43 09:12:05 -217.101368 0.094451 BFGS: 44 09:12:06 -217.102348 0.052901 BFGS: 45 09:12:06 -217.103130 0.041542 BFGS: 46 09:12:07 -217.102777 0.079577 BFGS: 47 09:12:08 -217.104426 0.087350 BFGS: 48 09:12:08 -217.108406 0.066377 BFGS: 49 09:12:08 -217.111309 0.072344 BFGS: 50 09:12:09 -217.113953 0.072744 BFGS: 51 09:12:09 -217.116114 0.058895 BFGS: 52 09:12:10 -217.118102 0.051549 BFGS: 53 09:12:10 -217.118739 0.053857 BFGS: 54 09:12:11 -217.120560 0.064846 BFGS: 55 09:12:12 -217.123083 0.114835 BFGS: 56 09:12:12 -217.126680 0.122472 BFGS: 57 09:12:13 -217.129277 0.088308 BFGS: 58 09:12:13 -217.131254 0.062434 BFGS: 59 09:12:14 -217.133563 0.058258 BFGS: 60 09:12:15 -217.136166 0.126813 BFGS: 61 09:12:16 -217.139945 0.183548 BFGS: 62 09:12:16 -217.146006 0.174842 BFGS: 63 09:12:17 -217.160554 0.123322 BFGS: 64 09:12:17 -217.166492 0.071285 BFGS: 65 09:12:17 -217.169223 0.059003 BFGS: 66 09:12:18 -217.170356 0.048638 BFGS: 67 09:12:19 -217.165662 0.068850 BFGS: 68 09:12:19 -217.171667 0.154936 BFGS: 69 09:12:19 -217.171950 0.056056 BFGS: 70 09:12:20 -217.170939 0.042933 BFGS: 71 09:12:21 -217.172878 0.090461 BFGS: 72 09:12:21 -217.175548 0.116680 BFGS: 73 09:12:22 -217.181446 0.111524 BFGS: 74 09:12:22 -217.186408 0.103490 BFGS: 75 09:12:23 -217.191389 0.105222 BFGS: 76 09:12:24 -217.197226 0.103362 BFGS: 77 09:12:24 -217.203570 0.097541 BFGS: 78 09:12:25 -217.210831 0.132252 BFGS: 79 09:12:25 -217.218379 0.166339 BFGS: 80 09:12:26 -217.226297 0.187514 BFGS: 81 09:12:26 -217.232920 0.196196 BFGS: 82 09:12:27 -217.239203 0.125274 BFGS: 83 09:12:27 -217.241193 0.170396 BFGS: 84 09:12:28 -217.244432 0.080281 BFGS: 85 09:12:28 -217.248441 0.097411 BFGS: 86 09:12:29 -217.250044 0.137298 BFGS: 87 09:12:29 -217.253826 0.158767 BFGS: 88 09:12:29 -217.256684 0.145786 BFGS: 89 09:12:30 -217.260021 0.099138 BFGS: 90 09:12:30 -217.263548 0.123772 BFGS: 91 09:12:31 -217.267743 0.147164 BFGS: 92 09:12:31 -217.271239 0.192854 BFGS: 93 09:12:31 -217.275393 0.214875 BFGS: 94 09:12:32 -217.280537 0.127204 BFGS: 95 09:12:32 -217.283012 0.075618 BFGS: 96 09:12:33 -217.281285 0.086845 BFGS: 97 09:12:33 -217.283801 0.032864 BFGS: 98 09:12:33 -217.279143 0.079016 BFGS: 99 09:12:34 -217.286036 0.049366 BFGS: 100 09:12:34 -217.280675 0.063282 BFGS: 101 09:12:35 -217.285771 0.024670 BFGS: 102 09:12:35 -217.283893 0.017586 BFGS: 103 09:12:36 -217.284336 0.017985 BFGS: 104 09:12:36 -217.286350 0.018469 BFGS: 105 09:12:36 -217.284744 0.019981 BFGS: 106 09:12:37 -217.285085 0.021760 BFGS: 107 09:12:37 -217.285759 0.026118 BFGS: 108 09:12:37 -217.288179 0.033360 BFGS: 109 09:12:38 -217.289074 0.045143 BFGS: 110 09:12:38 -217.290645 0.076951 BFGS: 111 09:12:39 -217.294240 0.131320 BFGS: 112 09:12:39 -217.298383 0.166350 BFGS: 113 09:12:40 -217.303129 0.194945 BFGS: 114 09:12:40 -217.307829 0.210692 BFGS: 115 09:12:41 -217.313439 0.225313 BFGS: 116 09:12:41 -217.318984 0.215226 BFGS: 117 09:12:41 -217.325071 0.217343 BFGS: 118 09:12:42 -217.329833 0.179810 BFGS: 119 09:12:42 -217.335835 0.122271 BFGS: 120 09:12:43 -217.339375 0.147156 BFGS: 121 09:12:43 -217.343914 0.073168 BFGS: 122 09:12:44 -217.346121 0.127717 BFGS: 123 09:12:44 -217.349480 0.183440 BFGS: 124 09:12:45 -217.353648 0.136615 BFGS: 125 09:12:45 -217.355904 0.116775 BFGS: 126 09:12:45 -217.358003 0.114166 BFGS: 127 09:12:46 -217.361055 0.081899 BFGS: 128 09:12:46 -217.364182 0.092699 BFGS: 129 09:12:47 -217.368237 0.166499 BFGS: 130 09:12:47 -217.370792 0.136225 BFGS: 131 09:12:48 -217.374176 0.125724 BFGS: 132 09:12:48 -217.376757 0.113693 BFGS: 133 09:12:48 -217.380210 0.093485 BFGS: 134 09:12:49 -217.382890 0.089386 BFGS: 135 09:12:49 -217.386353 0.085094 BFGS: 136 09:12:50 -217.389586 0.100764 BFGS: 137 09:12:50 -217.393487 0.094408 BFGS: 138 09:12:51 -217.397312 0.107474 BFGS: 139 09:12:51 -217.401747 0.101198 BFGS: 140 09:12:52 -217.406219 0.111592 BFGS: 141 09:12:52 -217.411246 0.102165 BFGS: 142 09:12:52 -217.416099 0.119676 BFGS: 143 09:12:53 -217.421658 0.098861 BFGS: 144 09:12:53 -217.426784 0.115162 BFGS: 145 09:12:54 -217.432744 0.100460 BFGS: 146 09:12:54 -217.437561 0.109257 BFGS: 147 09:12:54 -217.443557 0.108478 BFGS: 148 09:12:55 -217.448922 0.103350 BFGS: 149 09:12:55 -217.454864 0.097633 BFGS: 150 09:12:56 -217.460227 0.097504 BFGS: 151 09:12:56 -217.466138 0.086636 BFGS: 152 09:12:56 -217.471048 0.096675 BFGS: 153 09:12:57 -217.476676 0.070124 BFGS: 154 09:12:57 -217.480998 0.095151 BFGS: 155 09:12:57 -217.485884 0.078590 BFGS: 156 09:12:58 -217.489976 0.080231 BFGS: 157 09:12:58 -217.494500 0.081083 BFGS: 158 09:12:59 -217.497904 0.075170 BFGS: 159 09:12:59 -217.502108 0.076411 BFGS: 160 09:13:00 -217.504484 0.104151 BFGS: 161 09:13:00 -217.507444 0.059177 BFGS: 162 09:13:00 -217.508933 0.141937 BFGS: 163 09:13:01 -217.510049 0.054022 BFGS: 164 09:13:01 -217.510667 0.036382 BFGS: 165 09:13:02 -217.511705 0.064779 BFGS: 166 09:13:02 -217.512986 0.040299 BFGS: 167 09:13:03 -217.513699 0.049618 BFGS: 168 09:13:03 -217.514758 0.040595 BFGS: 169 09:13:03 -217.517310 0.053997 BFGS: 170 09:13:04 -217.519817 0.054010 BFGS: 171 09:13:04 -217.522067 0.058603 BFGS: 172 09:13:04 -217.524366 0.063109 BFGS: 173 09:13:05 -217.526723 0.069879 BFGS: 174 09:13:05 -217.529163 0.067271 BFGS: 175 09:13:06 -217.531666 0.071930 BFGS: 176 09:13:06 -217.534200 0.072152 BFGS: 177 09:13:07 -217.536894 0.074177 BFGS: 178 09:13:07 -217.539529 0.075079 BFGS: 179 09:13:08 -217.542596 0.076786 BFGS: 180 09:13:08 -217.545018 0.074270 BFGS: 181 09:13:09 -217.548252 0.079194 BFGS: 182 09:13:09 -217.550983 0.080038 BFGS: 183 09:13:10 -217.554072 0.079676 BFGS: 184 09:13:10 -217.557199 0.084910 BFGS: 185 09:13:11 -217.560352 0.080727 BFGS: 186 09:13:11 -217.563766 0.085814 BFGS: 187 09:13:11 -217.567089 0.080519 BFGS: 188 09:13:12 -217.570798 0.098261 BFGS: 189 09:13:12 -217.574295 0.113088 BFGS: 190 09:13:13 -217.578315 0.147428 BFGS: 191 09:13:13 -217.580262 0.122351 BFGS: 192 09:13:14 -217.582928 0.087604 BFGS: 193 09:13:14 -217.584980 0.070441 BFGS: 194 09:13:14 -217.587698 0.080686 BFGS: 195 09:13:15 -217.589761 0.082930 BFGS: 196 09:13:15 -217.591985 0.123242 BFGS: 197 09:13:16 -217.593890 0.149624 BFGS: 198 09:13:16 -217.595861 0.156531 BFGS: 199 09:13:16 -217.598086 0.152039 BFGS: 200 09:13:17 -217.600667 0.138073 BFGS: 201 09:13:18 -217.603698 0.116510 BFGS: 202 09:13:18 -217.607229 0.088517 BFGS: 203 09:13:18 -217.611288 0.089613 BFGS: 204 09:13:19 -217.615746 0.097772 BFGS: 205 09:13:19 -217.619858 0.103230 BFGS: 206 09:13:20 -217.623742 0.103398 BFGS: 207 09:13:20 -217.627557 0.088061 BFGS: 208 09:13:21 -217.630896 0.101431 BFGS: 209 09:13:21 -217.633656 0.104672 BFGS: 210 09:13:22 -217.636316 0.147346 BFGS: 211 09:13:22 -217.640952 0.141019 BFGS: 212 09:13:22 -217.644113 0.128996 BFGS: 213 09:13:23 -217.646939 0.121728 BFGS: 214 09:13:23 -217.649764 0.106843 BFGS: 215 09:13:24 -217.652348 0.098879 BFGS: 216 09:13:24 -217.654982 0.080985 BFGS: 217 09:13:25 -217.657283 0.075397 BFGS: 218 09:13:25 -217.659564 0.075993 BFGS: 219 09:13:25 -217.661534 0.076880 BFGS: 220 09:13:26 -217.663410 0.074721 BFGS: 221 09:13:26 -217.665044 0.074841 BFGS: 222 09:13:27 -217.666591 0.070704 BFGS: 223 09:13:27 -217.667973 0.071732 BFGS: 224 09:13:28 -217.669325 0.065288 BFGS: 225 09:13:28 -217.670571 0.069540 BFGS: 226 09:13:28 -217.671850 0.068485 BFGS: 227 09:13:28 -217.673073 0.074418 BFGS: 228 09:13:29 -217.674359 0.076886 BFGS: 229 09:13:30 -217.675647 0.083736 BFGS: 230 09:13:30 -217.677006 0.083822 BFGS: 231 09:13:31 -217.678392 0.090110 BFGS: 232 09:13:31 -217.679847 0.089519 BFGS: 233 09:13:31 -217.681340 0.094272 BFGS: 234 09:13:32 -217.682897 0.094097 BFGS: 235 09:13:32 -217.684489 0.097036 BFGS: 236 09:13:32 -217.686155 0.097781 BFGS: 237 09:13:33 -217.687825 0.098673 BFGS: 238 09:13:33 -217.689613 0.101397 BFGS: 239 09:13:34 -217.691338 0.100009 BFGS: 240 09:13:34 -217.693226 0.103589 BFGS: 241 09:13:35 -217.695026 0.101815 BFGS: 242 09:13:35 -217.696977 0.103593 BFGS: 243 09:13:36 -217.698877 0.103199 BFGS: 244 09:13:36 -217.700885 0.102954 BFGS: 245 09:13:36 -217.702901 0.103907 BFGS: 246 09:13:37 -217.704983 0.102451 BFGS: 247 09:13:37 -217.707107 0.104534 BFGS: 248 09:13:37 -217.709273 0.103879 BFGS: 249 09:13:38 -217.711530 0.105703 BFGS: 250 09:13:38 -217.713781 0.105132 BFGS: 251 09:13:39 -217.716175 0.104837 BFGS: 252 09:13:39 -217.718508 0.105021 BFGS: 253 09:13:40 -217.721057 0.101716 BFGS: 254 09:13:41 -217.723464 0.103058 BFGS: 255 09:13:41 -217.726181 0.097022 BFGS: 256 09:13:41 -217.728690 0.097845 BFGS: 257 09:13:42 -217.731561 0.092070 BFGS: 258 09:13:42 -217.734261 0.088826 BFGS: 259 09:13:43 -217.737337 0.086473 BFGS: 260 09:13:43 -217.740364 0.080013 BFGS: 261 09:13:44 -217.743562 0.085338 BFGS: 262 09:13:44 -217.747481 0.079657 BFGS: 263 09:13:44 -217.750255 0.075425 BFGS: 264 09:13:45 -217.754190 0.099835 BFGS: 265 09:13:45 -217.758227 0.080731 BFGS: 266 09:13:46 -217.763387 0.150991 BFGS: 267 09:13:47 -217.768629 0.067055 BFGS: 268 09:13:47 -217.770612 0.128639 BFGS: 269 09:13:47 -217.772920 0.090034 BFGS: 270 09:13:48 -217.775120 0.092136 BFGS: 271 09:13:48 -217.776520 0.077883 BFGS: 272 09:13:49 -217.778302 0.073026 BFGS: 273 09:13:49 -217.780135 0.061416 BFGS: 274 09:13:50 -217.782510 0.074216 BFGS: 275 09:13:50 -217.785680 0.086181 BFGS: 276 09:13:51 -217.788797 0.088372 BFGS: 277 09:13:51 -217.791238 0.080002 BFGS: 278 09:13:51 -217.793441 0.080332 BFGS: 279 09:13:52 -217.795676 0.070219 BFGS: 280 09:13:52 -217.797940 0.071797 BFGS: 281 09:13:52 -217.800348 0.053682 BFGS: 282 09:13:53 -217.802684 0.067136 BFGS: 283 09:13:54 -217.805283 0.051089 BFGS: 284 09:13:54 -217.807861 0.056380 BFGS: 285 09:13:54 -217.810733 0.046664 BFGS: 286 09:13:55 -217.813617 0.048264 BFGS: 287 09:13:56 -217.816756 0.043139 BFGS: 288 09:13:56 -217.819726 0.047027 BFGS: 289 09:13:56 -217.822947 0.045199 BFGS: 290 09:13:57 -217.825697 0.044021 BFGS: 291 09:13:57 -217.828675 0.045322 BFGS: 292 09:13:58 -217.831340 0.049590 BFGS: 293 09:13:58 -217.834039 0.052011 BFGS: 294 09:13:58 -217.836469 0.055270 BFGS: 295 09:13:59 -217.838946 0.055348 BFGS: 296 09:13:59 -217.841110 0.056839 BFGS: 297 09:14:00 -217.843525 0.057933 BFGS: 298 09:14:00 -217.845465 0.058151 BFGS: 299 09:14:01 -217.847726 0.059851 BFGS: 300 09:14:01 -217.849845 0.057509 BFGS: 301 09:14:02 -217.852049 0.059250 BFGS: 302 09:14:02 -217.854323 0.062587 BFGS: 303 09:14:02 -217.856539 0.065540 BFGS: 304 09:14:03 -217.858925 0.067658 BFGS: 305 09:14:03 -217.861188 0.069609 BFGS: 306 09:14:04 -217.863638 0.070296 BFGS: 307 09:14:04 -217.865976 0.071513 BFGS: 308 09:14:05 -217.868463 0.071085 BFGS: 309 09:14:05 -217.870437 0.071438 BFGS: 310 09:14:06 -217.872113 0.069567 BFGS: 311 09:14:06 -217.874708 0.067609 BFGS: 312 09:14:06 -217.875152 0.065519 BFGS: 313 09:14:07 -217.878166 0.060682 BFGS: 314 09:14:07 -217.880648 0.057359 BFGS: 315 09:14:08 -217.883255 0.053040 BFGS: 316 09:14:08 -217.885833 0.050799 BFGS: 317 09:14:09 -217.886131 0.048721 BFGS: 318 09:14:09 -217.890905 0.042521 BFGS: 319 09:14:10 -217.890821 0.050059 BFGS: 320 09:14:10 -217.893447 0.041924 BFGS: 321 09:14:10 -217.895648 0.047514 BFGS: 322 09:14:11 -217.900380 0.041371 BFGS: 323 09:14:11 -217.900198 0.046338 BFGS: 324 09:14:12 -217.902157 0.046024 BFGS: 325 09:14:12 -217.904436 0.047524 BFGS: 326 09:14:12 -217.906327 0.045316 BFGS: 327 09:14:13 -217.908242 0.049224 BFGS: 328 09:14:13 -217.910105 0.042347 BFGS: 329 09:14:13 -217.911785 0.052296 BFGS: 330 09:14:14 -217.913515 0.044700 BFGS: 331 09:14:14 -217.915073 0.049133 BFGS: 332 09:14:15 -217.916600 0.047925 BFGS: 333 09:14:15 -217.918014 0.049541 BFGS: 334 09:14:15 -217.921723 0.045984 BFGS: 335 09:14:15 -217.920571 0.051173 BFGS: 336 09:14:16 -217.921671 0.051708 BFGS: 337 09:14:17 -217.925120 0.050686 BFGS: 338 09:14:17 -217.923784 0.051117 BFGS: 339 09:14:18 -217.926870 0.052954 BFGS: 340 09:14:18 -217.927665 0.054765 BFGS: 341 09:14:19 -217.928318 0.056101 BFGS: 342 09:14:19 -217.929025 0.058523 BFGS: 343 09:14:20 -217.929668 0.057998 BFGS: 344 09:14:20 -217.930584 0.061326 BFGS: 345 09:14:20 -217.933679 0.054959 BFGS: 346 09:14:21 -217.935924 0.069305 BFGS: 347 09:14:21 -217.939109 0.093673 BFGS: 348 09:14:21 -217.941242 0.117182 BFGS: 349 09:14:22 -217.942622 0.116102 BFGS: 350 09:14:22 -217.943800 0.112534 BFGS: 351 09:14:22 -217.944988 0.104457 BFGS: 352 09:14:23 -217.946245 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0.020410 BFGS: 603 09:16:08 -218.746277 0.026764 BFGS: 604 09:16:09 -218.746472 0.020863 BFGS: 605 09:16:10 -218.746627 0.018317 BFGS: 606 09:16:10 -218.746725 0.014957 BFGS: 607 09:16:11 -218.746790 0.018382 BFGS: 608 09:16:11 -218.746856 0.019783 BFGS: 609 09:16:12 -218.746919 0.017623 BFGS: 610 09:16:12 -218.746974 0.010462 BFGS: 611 09:16:13 -218.747015 0.009814 BFGS: 612 09:16:13 -218.747048 0.010012 BFGS: 613 09:16:14 -218.747080 0.010068 BFGS: 614 09:16:14 -218.747114 0.012238 BFGS: 615 09:16:15 -218.747157 0.012367 BFGS: 616 09:16:15 -218.747223 0.017011 BFGS: 617 09:16:15 -218.747328 0.022524 BFGS: 618 09:16:16 -218.747489 0.028040 BFGS: 619 09:16:17 -218.747735 0.030896 BFGS: 620 09:16:17 -218.748117 0.033002 BFGS: 621 09:16:18 -218.748679 0.031906 BFGS: 622 09:16:18 -218.749310 0.023295 BFGS: 623 09:16:19 -218.749751 0.013525 BFGS: 624 09:16:19 -218.749897 0.013879 BFGS: 625 09:16:20 -218.749826 0.021373 BFGS: 626 09:16:20 -218.749961 0.006702 BFGS: 627 09:16:21 -218.749972 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0.001066 BFGS: 678 09:16:42 -218.751586 0.001074 BFGS: 679 09:16:42 -218.751586 0.001079 BFGS: 680 09:16:42 -218.751586 0.001084 BFGS: 681 09:16:43 -218.751586 0.001089 BFGS: 682 09:16:43 -218.751586 0.001098 BFGS: 683 09:16:44 -218.751586 0.001111 BFGS: 684 09:16:44 -218.751586 0.001132 BFGS: 685 09:16:45 -218.751586 0.001164 BFGS: 686 09:16:45 -218.751586 0.001419 BFGS: 687 09:16:46 -218.751587 0.002070 BFGS: 688 09:16:46 -218.751588 0.003077 BFGS: 689 09:16:46 -218.751592 0.004549 BFGS: 690 09:16:46 -218.751598 0.005889 BFGS: 691 09:16:47 -218.751606 0.006491 BFGS: 692 09:16:47 -218.751614 0.006589 BFGS: 693 09:16:47 -218.751623 0.006301 BFGS: 694 09:16:48 -218.751631 0.005698 BFGS: 695 09:16:48 -218.751639 0.004829 BFGS: 696 09:16:48 -218.751645 0.003728 BFGS: 697 09:16:49 -218.751650 0.002408 BFGS: 698 09:16:49 -218.751653 0.000831 BFGS: 699 09:16:50 -218.751653 0.000095 BFGS: 700 09:16:50 -218.751653 0.000043 BFGS: 701 09:16:51 -218.751653 0.000013 BFGS: 702 09:16:51 -218.751653 0.000005 BFGS: 703 09:16:52 -218.751653 0.000001 BFGS: 704 09:16:52 -218.751653 0.000000 BFGS: 705 09:16:52 -218.751653 0.000000 BFGS: 706 09:16:53 -218.751653 0.000000 BFGS: 707 09:16:53 -218.751653 0.000000 Minimization converged after 707 steps. Maximum force component: 3.5744517889056844e-09 eV/Angstrom Maximum stress component: 5.0144731064450816e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.78911553e-01 5.87046346e-01 3.25423730e-01] [3.21088447e-01 8.70463464e-02 1.74576270e-01] [3.21088447e-01 4.12953654e-01 6.74576270e-01] [6.78911553e-01 9.12953654e-01 8.25423730e-01] [8.93242124e-01 8.01420777e-01 6.36385727e-01] [1.06757876e-01 3.01420777e-01 8.63614273e-01] [1.06757876e-01 1.98579223e-01 3.63614273e-01] [8.93242124e-01 6.98579223e-01 1.36385727e-01] [2.31427036e-01 8.40856415e-01 7.41359252e-01] [7.68572964e-01 3.40856415e-01 7.58640748e-01] [7.68572964e-01 1.59143585e-01 2.58640748e-01] [2.31427036e-01 6.59143585e-01 2.41359252e-01] [6.27843995e-01 4.95812434e-01 3.75007985e-01] [3.72156005e-01 9.95812434e-01 1.24992015e-01] [3.72156005e-01 5.04187566e-01 6.24992015e-01] [6.27843995e-01 4.18756611e-03 8.75007985e-01] [8.15948704e-01 4.99398341e-01 3.88286513e-01] [1.84051296e-01 9.99398341e-01 1.11713487e-01] [1.84051296e-01 5.00601659e-01 6.11713487e-01] [8.15948704e-01 6.01659245e-04 8.88286513e-01] [5.43668428e-01 5.54351413e-01 1.42888985e-01] [4.56331572e-01 5.43514132e-02 3.57111015e-01] [4.56331572e-01 4.45648587e-01 8.57111015e-01] [5.43668428e-01 9.45648587e-01 6.42888985e-01] [8.39056819e-01 7.51342697e-01 7.02557293e-01] [1.60943181e-01 2.51342697e-01 7.97442707e-01] [1.60943181e-01 2.48657303e-01 2.97442707e-01] [8.39056819e-01 7.48657303e-01 2.02557293e-01] [8.92286626e-01 9.39970368e-01 6.76981877e-01] [1.07713374e-01 4.39970368e-01 8.23018123e-01] [1.07713374e-01 6.00296322e-02 3.23018123e-01] [8.92286626e-01 5.60029632e-01 1.76981877e-01] [2.61947099e-01 9.84447445e-01 7.84364656e-01] [7.38052901e-01 4.84447445e-01 7.15635344e-01] [7.38052901e-01 1.55525550e-02 2.15635344e-01] [2.61947099e-01 5.15552555e-01 2.84364656e-01] [1.51501885e-01 8.59854972e-01 5.72793726e-01] [8.48498115e-01 3.59854972e-01 9.27206274e-01] [8.48498115e-01 1.40145028e-01 4.27206274e-01] [1.51501885e-01 6.40145028e-01 7.27937263e-02] [4.04645991e-01 8.01896185e-01 8.38007355e-01] [5.95354009e-01 3.01896185e-01 6.61992645e-01] [5.95354009e-01 1.98103815e-01 1.61992645e-01] [4.04645991e-01 6.98103815e-01 3.38007355e-01] [7.29986349e-01 7.71652753e-01 3.95861903e-01] [2.70013651e-01 2.71652753e-01 1.04138097e-01] [2.70013651e-01 2.28347247e-01 6.04138097e-01] [7.29986349e-01 7.28347247e-01 8.95861903e-01] [1.15568522e-01 7.35123551e-01 7.61365498e-01] [8.84431478e-01 2.35123551e-01 7.38634502e-01] [8.84431478e-01 2.64876449e-01 2.38634502e-01] [1.15568522e-01 7.64876449e-01 2.61365498e-01]] cellpar = Cell([[9.077537764779143, -1.321285188828181e-17, 0.905285216844706], [-1.5621798124078544e-17, 7.467966081504428, -1.3839177351383705e-16], [-7.62233544823954, -7.116914666022676e-17, 5.141365446111601]]) forces = [[ 3.10606336e-10 8.35864236e-10 -9.53229677e-10] [-3.10606336e-10 8.35864236e-10 9.53229677e-10] [-3.10606336e-10 -8.35864236e-10 9.53229677e-10] [ 3.10606336e-10 -8.35864236e-10 -9.53229677e-10] [ 3.06557203e-10 6.50779293e-10 -2.28134294e-09] [-3.06557203e-10 6.50779293e-10 2.28134294e-09] [-3.06557203e-10 -6.50779293e-10 2.28134294e-09] [ 3.06557203e-10 -6.50779293e-10 -2.28134294e-09] [ 3.45590166e-09 3.57445179e-09 -1.39274352e-09] [-3.45590166e-09 3.57445179e-09 1.39274352e-09] [-3.45590166e-09 -3.57445179e-09 1.39274352e-09] [ 3.45590166e-09 -3.57445179e-09 -1.39274352e-09] [-2.36345227e-09 -2.48695784e-09 -9.61767863e-13] [ 2.36345227e-09 -2.48695784e-09 9.61767863e-13] [ 2.36345227e-09 2.48695784e-09 9.61767863e-13] [-2.36345227e-09 2.48695784e-09 -9.61767863e-13] [ 9.66839273e-10 1.03325268e-09 1.13394776e-09] [-9.66839273e-10 1.03325268e-09 -1.13394776e-09] [-9.66839273e-10 -1.03325268e-09 -1.13394776e-09] [ 9.66839273e-10 -1.03325268e-09 1.13394776e-09] [-2.11351429e-10 -5.48535228e-11 -1.23120901e-09] [ 2.11351429e-10 -5.48535228e-11 1.23120901e-09] [ 2.11351429e-10 5.48535228e-11 1.23120901e-09] [-2.11351429e-10 5.48535228e-11 -1.23120901e-09] [-3.35471152e-10 -6.00711708e-10 1.90203939e-10] [ 3.35471152e-10 -6.00711708e-10 -1.90203939e-10] [ 3.35471152e-10 6.00711708e-10 -1.90203939e-10] [-3.35471152e-10 6.00711708e-10 1.90203939e-10] [ 2.38159239e-10 6.47264760e-11 -6.70186565e-10] [-2.38159239e-10 6.47264760e-11 6.70186565e-10] [-2.38159239e-10 -6.47264760e-11 6.70186565e-10] [ 2.38159239e-10 -6.47264760e-11 -6.70186565e-10] [-6.32721593e-10 -1.02722437e-09 9.33334253e-11] [ 6.32721593e-10 -1.02722437e-09 -9.33334253e-11] [ 6.32721593e-10 1.02722437e-09 -9.33334253e-11] [-6.32721593e-10 1.02722437e-09 9.33334253e-11] [-6.51332051e-10 -2.60792694e-10 -8.43969770e-12] [ 6.51332051e-10 -2.60792694e-10 8.43969770e-12] [ 6.51332051e-10 2.60792694e-10 8.43969770e-12] [-6.51332051e-10 2.60792694e-10 -8.43969770e-12] [-8.98392631e-10 -1.23842307e-09 8.05380037e-10] [ 8.98392631e-10 -1.23842307e-09 -8.05380037e-10] [ 8.98392631e-10 1.23842307e-09 -8.05380037e-10] [-8.98392631e-10 1.23842307e-09 8.05380037e-10] [ 2.13581974e-10 8.85778404e-10 5.17722087e-10] [-2.13581974e-10 8.85778404e-10 -5.17722087e-10] [-2.13581974e-10 -8.85778404e-10 -5.17722087e-10] [ 2.13581974e-10 -8.85778404e-10 5.17722087e-10] [-3.76092266e-10 -2.02399140e-09 3.21314058e-09] [ 3.76092266e-10 -2.02399140e-09 -3.21314058e-09] [ 3.76092266e-10 2.02399140e-09 -3.21314058e-09] [-3.76092266e-10 2.02399140e-09 3.21314058e-09]] stress = [-2.35830819e-11 -8.71703900e-12 -5.01447311e-11 -5.47523672e-29 -3.35699777e-11 -3.48411391e-29] energy per atom = -4.169613298776531 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0