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 13:46:48 -210.774977 8.0216 BFGS: 1 13:46:48 -211.044452 5.7267 BFGS: 2 13:46:48 -213.096288 4.6321 BFGS: 3 13:46:48 -214.858607 1.3466 BFGS: 4 13:46:48 -215.756732 3.3119 BFGS: 5 13:46:48 -216.018720 4.3711 BFGS: 6 13:46:48 -216.326650 1.7061 BFGS: 7 13:46:48 -216.517074 0.8492 BFGS: 8 13:46:48 -216.649395 0.4696 BFGS: 9 13:46:48 -216.770981 0.8728 BFGS: 10 13:46:48 -216.842045 0.5634 BFGS: 11 13:46:49 -216.886957 0.2844 BFGS: 12 13:46:49 -216.913340 0.2568 BFGS: 13 13:46:49 -216.933245 0.2693 BFGS: 14 13:46:49 -216.944391 0.1785 BFGS: 15 13:46:50 -216.948857 0.0991 BFGS: 16 13:46:50 -216.954759 0.1917 BFGS: 17 13:46:51 -216.960630 0.2268 BFGS: 18 13:46:51 -216.966176 0.1375 BFGS: 19 13:46:51 -216.969580 0.0708 BFGS: 20 13:46:51 -216.971313 0.0788 BFGS: 21 13:46:51 -216.972974 0.1071 BFGS: 22 13:46:51 -216.973792 0.0852 BFGS: 23 13:46:52 -216.970833 0.0518 BFGS: 24 13:46:53 -216.976616 0.0627 BFGS: 25 13:46:53 -216.973054 0.0766 BFGS: 26 13:46:54 -216.974116 0.0586 BFGS: 27 13:46:54 -216.976498 0.0658 BFGS: 28 13:46:55 -216.978697 0.0839 BFGS: 29 13:46:55 -216.987132 0.1213 BFGS: 30 13:46:56 -216.992041 0.1198 BFGS: 31 13:46:56 -217.005295 0.1552 BFGS: 32 13:46:56 -217.013502 0.1783 BFGS: 33 13:46:57 -217.029204 0.2080 BFGS: 34 13:46:57 -217.039777 0.2079 BFGS: 35 13:46:57 -217.051197 0.1886 BFGS: 36 13:46:58 -217.059222 0.1549 BFGS: 37 13:46:58 -217.068282 0.1236 BFGS: 38 13:46:59 -217.075579 0.1084 BFGS: 39 13:46:59 -217.081037 0.1212 BFGS: 40 13:46:59 -217.090497 0.1338 BFGS: 41 13:47:00 -217.095335 0.1711 BFGS: 42 13:47:00 -217.096991 0.1443 BFGS: 43 13:47:00 -217.101369 0.0944 BFGS: 44 13:47:01 -217.102348 0.0529 BFGS: 45 13:47:02 -217.103135 0.0415 BFGS: 46 13:47:02 -217.102776 0.0795 BFGS: 47 13:47:02 -217.104428 0.0873 BFGS: 48 13:47:03 -217.108410 0.0664 BFGS: 49 13:47:03 -217.111313 0.0724 BFGS: 50 13:47:04 -217.113955 0.0728 BFGS: 51 13:47:04 -217.116123 0.0586 BFGS: 52 13:47:05 -217.118111 0.0510 BFGS: 53 13:47:05 -217.118761 0.0538 BFGS: 54 13:47:06 -217.120639 0.0707 BFGS: 55 13:47:06 -217.123002 0.1133 BFGS: 56 13:47:06 -217.126766 0.1176 BFGS: 57 13:47:07 -217.129369 0.0847 BFGS: 58 13:47:07 -217.131236 0.0615 BFGS: 59 13:47:08 -217.133707 0.0626 BFGS: 60 13:47:08 -217.136646 0.1159 BFGS: 61 13:47:08 -217.141329 0.1685 BFGS: 62 13:47:09 -217.146784 0.2131 BFGS: 63 13:47:09 -217.155615 0.1999 BFGS: 64 13:47:09 -217.165212 0.0882 BFGS: 65 13:47:09 -217.168784 0.0628 BFGS: 66 13:47:10 -217.170446 0.0553 BFGS: 67 13:47:10 -217.165467 0.0803 BFGS: 68 13:47:10 -217.171859 0.0764 BFGS: 69 13:47:11 -217.172276 0.0528 BFGS: 70 13:47:12 -217.171658 0.0507 BFGS: 71 13:47:12 -217.173180 0.0615 BFGS: 72 13:47:13 -217.179054 0.0760 BFGS: 73 13:47:13 -217.182672 0.1011 BFGS: 74 13:47:14 -217.187355 0.1085 BFGS: 75 13:47:14 -217.192872 0.1092 BFGS: 76 13:47:15 -217.198844 0.1030 BFGS: 77 13:47:15 -217.205997 0.1406 BFGS: 78 13:47:15 -217.213086 0.1723 BFGS: 79 13:47:16 -217.221674 0.1896 BFGS: 80 13:47:16 -217.227303 0.2108 BFGS: 81 13:47:16 -217.235544 0.1495 BFGS: 82 13:47:17 -217.239327 0.1716 BFGS: 83 13:47:17 -217.243487 0.1126 BFGS: 84 13:47:18 -217.247129 0.0511 BFGS: 85 13:47:18 -217.249072 0.0921 BFGS: 86 13:47:19 -217.251609 0.1379 BFGS: 87 13:47:19 -217.254273 0.1509 BFGS: 88 13:47:20 -217.257572 0.1341 BFGS: 89 13:47:20 -217.261139 0.1142 BFGS: 90 13:47:20 -217.265407 0.1240 BFGS: 91 13:47:21 -217.269441 0.1282 BFGS: 92 13:47:21 -217.273224 0.1667 BFGS: 93 13:47:21 -217.278508 0.1344 BFGS: 94 13:47:22 -217.281754 0.0634 BFGS: 95 13:47:22 -217.277103 0.0827 BFGS: 96 13:47:23 -217.284104 0.0624 BFGS: 97 13:47:23 -217.284810 0.0281 BFGS: 98 13:47:23 -217.282445 0.0531 BFGS: 99 13:47:24 -217.283165 0.0352 BFGS: 100 13:47:25 -217.285784 0.0233 BFGS: 101 13:47:25 -217.283889 0.0172 BFGS: 102 13:47:26 -217.283998 0.0157 BFGS: 103 13:47:26 -217.287591 0.0379 BFGS: 104 13:47:26 -217.287419 0.0282 BFGS: 105 13:47:27 -217.282435 0.0518 BFGS: 106 13:47:28 -217.285378 0.0276 BFGS: 107 13:47:28 -217.288156 0.0326 BFGS: 108 13:47:29 -217.290318 0.0425 BFGS: 109 13:47:29 -217.293272 0.0584 BFGS: 110 13:47:30 -217.296073 0.0807 BFGS: 111 13:47:30 -217.299214 0.1261 BFGS: 112 13:47:31 -217.302863 0.1790 BFGS: 113 13:47:31 -217.307021 0.2237 BFGS: 114 13:47:31 -217.312155 0.2614 BFGS: 115 13:47:32 -217.317606 0.2447 BFGS: 116 13:47:32 -217.323271 0.2669 BFGS: 117 13:47:33 -217.328643 0.2122 BFGS: 118 13:47:33 -217.334051 0.1529 BFGS: 119 13:47:34 -217.338084 0.1531 BFGS: 120 13:47:34 -217.343272 0.0895 BFGS: 121 13:47:35 -217.345839 0.1134 BFGS: 122 13:47:35 -217.348981 0.1169 BFGS: 123 13:47:35 -217.352700 0.1225 BFGS: 124 13:47:36 -217.354510 0.1174 BFGS: 125 13:47:37 -217.356720 0.0731 BFGS: 126 13:47:37 -217.359658 0.0728 BFGS: 127 13:47:38 -217.363354 0.0730 BFGS: 128 13:47:38 -217.366798 0.0855 BFGS: 129 13:47:39 -217.371075 0.0743 BFGS: 130 13:47:39 -217.374026 0.0966 BFGS: 131 13:47:40 -217.377897 0.0969 BFGS: 132 13:47:41 -217.381720 0.1000 BFGS: 133 13:47:41 -217.385692 0.1030 BFGS: 134 13:47:42 -217.389714 0.1013 BFGS: 135 13:47:42 -217.393873 0.1005 BFGS: 136 13:47:43 -217.397963 0.0991 BFGS: 137 13:47:43 -217.402716 0.0880 BFGS: 138 13:47:44 -217.406052 0.1035 BFGS: 139 13:47:44 -217.410671 0.1047 BFGS: 140 13:47:45 -217.415091 0.1070 BFGS: 141 13:47:45 -217.419934 0.1072 BFGS: 142 13:47:46 -217.425156 0.1078 BFGS: 143 13:47:47 -217.430317 0.1046 BFGS: 144 13:47:47 -217.435933 0.1003 BFGS: 145 13:47:48 -217.441451 0.0979 BFGS: 146 13:47:48 -217.447181 0.0931 BFGS: 147 13:47:49 -217.452885 0.0906 BFGS: 148 13:47:49 -217.458701 0.0815 BFGS: 149 13:47:50 -217.463774 0.0993 BFGS: 150 13:47:51 -217.470275 0.0596 BFGS: 151 13:47:51 -217.474788 0.0829 BFGS: 152 13:47:51 -217.479572 0.0931 BFGS: 153 13:47:52 -217.484172 0.0952 BFGS: 154 13:47:52 -217.488707 0.0973 BFGS: 155 13:47:53 -217.492894 0.0843 BFGS: 156 13:47:53 -217.496854 0.0857 BFGS: 157 13:47:54 -217.500275 0.0620 BFGS: 158 13:47:54 -217.503283 0.0579 BFGS: 159 13:47:55 -217.505707 0.0601 BFGS: 160 13:47:55 -217.507766 0.0402 BFGS: 161 13:47:56 -217.508886 0.0505 BFGS: 162 13:47:56 -217.509190 0.1255 BFGS: 163 13:47:57 -217.510262 0.0533 BFGS: 164 13:47:58 -217.510727 0.0772 BFGS: 165 13:47:58 -217.511344 0.0348 BFGS: 166 13:47:58 -217.512138 0.0298 BFGS: 167 13:47:59 -217.513058 0.0542 BFGS: 168 13:47:59 -217.514035 0.0681 BFGS: 169 13:48:00 -217.516010 0.0890 BFGS: 170 13:48:00 -217.518743 0.1032 BFGS: 171 13:48:01 -217.521876 0.1086 BFGS: 172 13:48:01 -217.525496 0.1158 BFGS: 173 13:48:02 -217.529283 0.1170 BFGS: 174 13:48:02 -217.533416 0.1179 BFGS: 175 13:48:03 -217.537406 0.1169 BFGS: 176 13:48:03 -217.541960 0.1129 BFGS: 177 13:48:04 -217.545691 0.1106 BFGS: 178 13:48:05 -217.550480 0.1045 BFGS: 179 13:48:05 -217.554206 0.0987 BFGS: 180 13:48:06 -217.558469 0.0936 BFGS: 181 13:48:06 -217.562307 0.0858 BFGS: 182 13:48:07 -217.566197 0.0811 BFGS: 183 13:48:07 -217.569844 0.0773 BFGS: 184 13:48:08 -217.573297 0.0745 BFGS: 185 13:48:08 -217.576567 0.0722 BFGS: 186 13:48:09 -217.579478 0.0677 BFGS: 187 13:48:09 -217.582275 0.0701 BFGS: 188 13:48:10 -217.584560 0.0654 BFGS: 189 13:48:11 -217.586944 0.0810 BFGS: 190 13:48:11 -217.588579 0.0640 BFGS: 191 13:48:12 -217.590480 0.0884 BFGS: 192 13:48:12 -217.591901 0.0792 BFGS: 193 13:48:13 -217.593433 0.0913 BFGS: 194 13:48:13 -217.594919 0.0939 BFGS: 195 13:48:14 -217.596538 0.1019 BFGS: 196 13:48:14 -217.598287 0.1078 BFGS: 197 13:48:15 -217.600211 0.1120 BFGS: 198 13:48:15 -217.602315 0.1167 BFGS: 199 13:48:16 -217.604587 0.1151 BFGS: 200 13:48:16 -217.606961 0.1151 BFGS: 201 13:48:17 -217.609453 0.1051 BFGS: 202 13:48:17 -217.611733 0.0960 BFGS: 203 13:48:17 -217.614110 0.0744 BFGS: 204 13:48:18 -217.615584 0.0492 BFGS: 205 13:48:19 -217.617090 0.0590 BFGS: 206 13:48:19 -217.617756 0.0385 BFGS: 207 13:48:20 -217.618991 0.0630 BFGS: 208 13:48:20 -217.620932 0.0903 BFGS: 209 13:48:21 -217.623162 0.1121 BFGS: 210 13:48:22 -217.624671 0.0999 BFGS: 211 13:48:22 -217.626411 0.0912 BFGS: 212 13:48:23 -217.628214 0.0816 BFGS: 213 13:48:24 -217.630134 0.0835 BFGS: 214 13:48:25 -217.632108 0.0845 BFGS: 215 13:48:26 -217.634182 0.0846 BFGS: 216 13:48:26 -217.636297 0.0846 BFGS: 217 13:48:26 -217.638524 0.0847 BFGS: 218 13:48:27 -217.640709 0.0846 BFGS: 219 13:48:27 -217.643136 0.0838 BFGS: 220 13:48:28 -217.645301 0.0846 BFGS: 221 13:48:28 -217.647803 0.0828 BFGS: 222 13:48:29 -217.650160 0.0839 BFGS: 223 13:48:30 -217.652666 0.0813 BFGS: 224 13:48:30 -217.655214 0.0826 BFGS: 225 13:48:30 -217.657750 0.0798 BFGS: 226 13:48:31 -217.660455 0.0809 BFGS: 227 13:48:31 -217.663044 0.0859 BFGS: 228 13:48:32 -217.665897 0.0867 BFGS: 229 13:48:32 -217.668501 0.0929 BFGS: 230 13:48:33 -217.671526 0.0901 BFGS: 231 13:48:33 -217.674141 0.0990 BFGS: 232 13:48:34 -217.677160 0.0939 BFGS: 233 13:48:34 -217.680033 0.1036 BFGS: 234 13:48:35 -217.682886 0.0973 BFGS: 235 13:48:36 -217.686252 0.1071 BFGS: 236 13:48:36 -217.689008 0.1029 BFGS: 237 13:48:36 -217.692505 0.1016 BFGS: 238 13:48:37 -217.695556 0.1018 BFGS: 239 13:48:38 -217.699275 0.0967 BFGS: 240 13:48:38 -217.702633 0.1003 BFGS: 241 13:48:39 -217.706939 0.1128 BFGS: 242 13:48:39 -217.710644 0.1127 BFGS: 243 13:48:40 -217.715539 0.1314 BFGS: 244 13:48:40 -217.720818 0.1186 BFGS: 245 13:48:40 -217.727508 0.1428 BFGS: 246 13:48:41 -217.734180 0.1260 BFGS: 247 13:48:42 -217.740008 0.1556 BFGS: 248 13:48:43 -217.747078 0.1727 BFGS: 249 13:48:43 -217.751815 0.1788 BFGS: 250 13:48:44 -217.756612 0.1824 BFGS: 251 13:48:44 -217.761679 0.1705 BFGS: 252 13:48:45 -217.765934 0.1628 BFGS: 253 13:48:45 -217.770501 0.1445 BFGS: 254 13:48:46 -217.774758 0.1315 BFGS: 255 13:48:46 -217.779047 0.1082 BFGS: 256 13:48:47 -217.783191 0.0994 BFGS: 257 13:48:48 -217.786851 0.0628 BFGS: 258 13:48:48 -217.790576 0.0634 BFGS: 259 13:48:49 -217.794355 0.0608 BFGS: 260 13:48:49 -217.797600 0.1058 BFGS: 261 13:48:50 -217.800800 0.0883 BFGS: 262 13:48:51 -217.802857 0.0623 BFGS: 263 13:48:51 -217.804528 0.0385 BFGS: 264 13:48:52 -217.806001 0.0458 BFGS: 265 13:48:52 -217.807441 0.0614 BFGS: 266 13:48:53 -217.808803 0.0737 BFGS: 267 13:48:53 -217.810966 0.0913 BFGS: 268 13:48:54 -217.813511 0.1032 BFGS: 269 13:48:55 -217.817401 0.0976 BFGS: 270 13:48:55 -217.823120 0.1313 BFGS: 271 13:48:55 -217.829301 0.1586 BFGS: 272 13:48:55 -217.833483 0.1701 BFGS: 273 13:48:55 -217.837248 0.1725 BFGS: 274 13:48:56 -217.840806 0.1723 BFGS: 275 13:48:56 -217.844317 0.1703 BFGS: 276 13:48:57 -217.847633 0.1667 BFGS: 277 13:48:57 -217.851021 0.1637 BFGS: 278 13:48:57 -217.854210 0.1597 BFGS: 279 13:48:58 -217.857493 0.1557 BFGS: 280 13:48:59 -217.860611 0.1519 BFGS: 281 13:48:59 -217.863795 0.1476 BFGS: 282 13:48:59 -217.866893 0.1440 BFGS: 283 13:49:00 -217.870021 0.1397 BFGS: 284 13:49:00 -217.873101 0.1363 BFGS: 285 13:49:01 -217.876216 0.1323 BFGS: 286 13:49:01 -217.879307 0.1290 BFGS: 287 13:49:01 -217.882440 0.1252 BFGS: 288 13:49:02 -217.885566 0.1221 BFGS: 289 13:49:02 -217.888746 0.1184 BFGS: 290 13:49:03 -217.891928 0.1156 BFGS: 291 13:49:04 -217.895181 0.1120 BFGS: 292 13:49:04 -217.898438 0.1119 BFGS: 293 13:49:05 -217.901789 0.1122 BFGS: 294 13:49:05 -217.905137 0.1131 BFGS: 295 13:49:05 -217.908610 0.1126 BFGS: 296 13:49:06 -217.912058 0.1133 BFGS: 297 13:49:07 -217.915669 0.1119 BFGS: 298 13:49:07 -217.919230 0.1121 BFGS: 299 13:49:08 -217.922984 0.1100 BFGS: 300 13:49:08 -217.926677 0.1096 BFGS: 301 13:49:09 -217.930570 0.1069 BFGS: 302 13:49:09 -217.934419 0.1056 BFGS: 303 13:49:10 -217.938452 0.1024 BFGS: 304 13:49:10 -217.942460 0.1001 BFGS: 305 13:49:11 -217.946634 0.0975 BFGS: 306 13:49:11 -217.950790 0.0994 BFGS: 307 13:49:12 -217.955096 0.1017 BFGS: 308 13:49:13 -217.959375 0.1028 BFGS: 309 13:49:13 -217.963801 0.1035 BFGS: 310 13:49:14 -217.968235 0.1036 BFGS: 311 13:49:14 -217.972732 0.1028 BFGS: 312 13:49:14 -217.977186 0.1008 BFGS: 313 13:49:15 -217.981711 0.0979 BFGS: 314 13:49:16 -217.986032 0.0937 BFGS: 315 13:49:16 -217.990426 0.0878 BFGS: 316 13:49:17 -217.994324 0.0816 BFGS: 317 13:49:17 -217.998427 0.0714 BFGS: 318 13:49:18 -218.001849 0.0632 BFGS: 319 13:49:18 -218.005312 0.0563 BFGS: 320 13:49:19 -218.008457 0.0463 BFGS: 321 13:49:19 -218.011604 0.0716 BFGS: 322 13:49:19 -218.013800 0.0802 BFGS: 323 13:49:20 -218.016294 0.0954 BFGS: 324 13:49:20 -218.018064 0.0821 BFGS: 325 13:49:20 -218.019655 0.0849 BFGS: 326 13:49:21 -218.020957 0.0946 BFGS: 327 13:49:21 -218.022389 0.0936 BFGS: 328 13:49:22 -218.023909 0.0942 BFGS: 329 13:49:22 -218.026594 0.0742 BFGS: 330 13:49:23 -218.029760 0.0745 BFGS: 331 13:49:23 -218.031807 0.0756 BFGS: 332 13:49:24 -218.033670 0.0738 BFGS: 333 13:49:24 -218.035441 0.0706 BFGS: 334 13:49:24 -218.037146 0.0645 BFGS: 335 13:49:25 -218.038795 0.0578 BFGS: 336 13:49:26 -218.040389 0.0498 BFGS: 337 13:49:26 -218.041917 0.0473 BFGS: 338 13:49:27 -218.043358 0.0492 BFGS: 339 13:49:27 -218.044678 0.0514 BFGS: 340 13:49:28 -218.045843 0.0488 BFGS: 341 13:49:28 -218.046804 0.0462 BFGS: 342 13:49:28 -218.047425 0.0305 BFGS: 343 13:49:29 -218.047768 0.0300 BFGS: 344 13:49:29 -218.048141 0.0312 BFGS: 345 13:49:30 -218.048411 0.0211 BFGS: 346 13:49:30 -218.048657 0.0195 BFGS: 347 13:49:31 -218.048926 0.0268 BFGS: 348 13:49:31 -218.049264 0.0332 BFGS: 349 13:49:31 -218.049969 0.0483 BFGS: 350 13:49:32 -218.050814 0.0617 BFGS: 351 13:49:33 -218.052155 0.0640 BFGS: 352 13:49:33 -218.054012 0.0690 BFGS: 353 13:49:34 -218.056607 0.0947 BFGS: 354 13:49:34 -218.059395 0.1234 BFGS: 355 13:49:35 -218.062269 0.1378 BFGS: 356 13:49:35 -218.065052 0.1383 BFGS: 357 13:49:36 -218.067596 0.1313 BFGS: 358 13:49:36 -218.069908 0.1204 BFGS: 359 13:49:37 -218.071976 0.1079 BFGS: 360 13:49:37 -218.073911 0.0944 BFGS: 361 13:49:38 -218.075672 0.0807 BFGS: 362 13:49:38 -218.077321 0.0668 BFGS: 363 13:49:39 -218.078800 0.0567 BFGS: 364 13:49:39 -218.080168 0.0541 BFGS: 365 13:49:39 -218.081338 0.0504 BFGS: 366 13:49:40 -218.082419 0.0455 BFGS: 367 13:49:41 -218.083228 0.0399 BFGS: 368 13:49:41 -218.083989 0.0321 BFGS: 369 13:49:42 -218.084478 0.0244 BFGS: 370 13:49:42 -218.084868 0.0224 BFGS: 371 13:49:43 -218.085116 0.0227 BFGS: 372 13:49:43 -218.085329 0.0227 BFGS: 373 13:49:44 -218.085680 0.0277 BFGS: 374 13:49:44 -218.086047 0.0348 BFGS: 375 13:49:44 -218.086526 0.0410 BFGS: 376 13:49:45 -218.087323 0.0471 BFGS: 377 13:49:46 -218.088745 0.0555 BFGS: 378 13:49:46 -218.089857 0.0568 BFGS: 379 13:49:47 -218.091000 0.0564 BFGS: 380 13:49:47 -218.092157 0.0553 BFGS: 381 13:49:48 -218.093356 0.0537 BFGS: 382 13:49:48 -218.094578 0.0521 BFGS: 383 13:49:49 -218.095831 0.0504 BFGS: 384 13:49:49 -218.097103 0.0487 BFGS: 385 13:49:50 -218.098405 0.0469 BFGS: 386 13:49:50 -218.099617 0.0459 BFGS: 387 13:49:51 -218.100927 0.0438 BFGS: 388 13:49:52 -218.102228 0.0424 BFGS: 389 13:49:52 -218.103553 0.0427 BFGS: 390 13:49:53 -218.104875 0.0435 BFGS: 391 13:49:53 -218.106203 0.0441 BFGS: 392 13:49:53 -218.107527 0.0447 BFGS: 393 13:49:54 -218.108849 0.0451 BFGS: 394 13:49:55 -218.110166 0.0454 BFGS: 395 13:49:55 -218.111474 0.0456 BFGS: 396 13:49:55 -218.112775 0.0457 BFGS: 397 13:49:56 -218.114064 0.0459 BFGS: 398 13:49:57 -218.115342 0.0462 BFGS: 399 13:49:57 -218.116605 0.0464 BFGS: 400 13:49:58 -218.117857 0.0465 BFGS: 401 13:49:59 -218.119093 0.0465 BFGS: 402 13:50:00 -218.120316 0.0466 BFGS: 403 13:50:00 -218.121526 0.0465 BFGS: 404 13:50:01 -218.122724 0.0464 BFGS: 405 13:50:02 -218.123910 0.0463 BFGS: 406 13:50:02 -218.125088 0.0462 BFGS: 407 13:50:03 -218.126258 0.0460 BFGS: 408 13:50:04 -218.127423 0.0459 BFGS: 409 13:50:05 -218.128586 0.0462 BFGS: 410 13:50:05 -218.129749 0.0465 BFGS: 411 13:50:06 -218.130918 0.0469 BFGS: 412 13:50:06 -218.132093 0.0472 BFGS: 413 13:50:07 -218.133280 0.0476 BFGS: 414 13:50:08 -218.134479 0.0480 BFGS: 415 13:50:08 -218.135698 0.0484 BFGS: 416 13:50:09 -218.136928 0.0486 BFGS: 417 13:50:09 -218.138189 0.0489 BFGS: 418 13:50:09 -218.139452 0.0490 BFGS: 419 13:50:10 -218.140765 0.0492 BFGS: 420 13:50:11 -218.142044 0.0489 BFGS: 421 13:50:11 -218.143415 0.0488 BFGS: 422 13:50:12 -218.144686 0.0481 BFGS: 423 13:50:13 -218.146077 0.0475 BFGS: 424 13:50:13 -218.147350 0.0465 BFGS: 425 13:50:14 -218.148711 0.0451 BFGS: 426 13:50:14 -218.149956 0.0440 BFGS: 427 13:50:15 -218.151267 0.0416 BFGS: 428 13:50:16 -218.152429 0.0405 BFGS: 429 13:50:16 -218.153662 0.0395 BFGS: 430 13:50:17 -218.154699 0.0389 BFGS: 431 13:50:18 -218.155799 0.0391 BFGS: 432 13:50:18 -218.156692 0.0386 BFGS: 433 13:50:19 -218.157605 0.0381 BFGS: 434 13:50:20 -218.158357 0.0380 BFGS: 435 13:50:20 -218.159130 0.0368 BFGS: 436 13:50:21 -218.159768 0.0380 BFGS: 437 13:50:21 -218.160621 0.0465 BFGS: 438 13:50:22 -218.161175 0.0383 BFGS: 439 13:50:22 -218.162069 0.0404 BFGS: 440 13:50:23 -218.163396 0.0482 BFGS: 441 13:50:23 -218.165292 0.0565 BFGS: 442 13:50:24 -218.167650 0.0707 BFGS: 443 13:50:25 -218.170437 0.0869 BFGS: 444 13:50:25 -218.173340 0.0976 BFGS: 445 13:50:26 -218.176578 0.1149 BFGS: 446 13:50:27 -218.179839 0.1266 BFGS: 447 13:50:27 -218.183307 0.1409 BFGS: 448 13:50:28 -218.186868 0.1551 BFGS: 449 13:50:28 -218.190505 0.1707 BFGS: 450 13:50:29 -218.194221 0.1874 BFGS: 451 13:50:29 -218.198048 0.2053 BFGS: 452 13:50:30 -218.202010 0.2245 BFGS: 453 13:50:31 -218.206134 0.2452 BFGS: 454 13:50:31 -218.210446 0.2676 BFGS: 455 13:50:32 -218.214967 0.2918 BFGS: 456 13:50:32 -218.219727 0.3181 BFGS: 457 13:50:33 -218.224747 0.3468 BFGS: 458 13:50:34 -218.230060 0.3782 BFGS: 459 13:50:34 -218.235676 0.4127 BFGS: 460 13:50:34 -218.241649 0.4508 BFGS: 461 13:50:35 -218.247936 0.4927 BFGS: 462 13:50:35 -218.254861 0.5415 BFGS: 463 13:50:36 -218.260697 0.5828 BFGS: 464 13:50:37 -218.268160 0.6415 BFGS: 465 13:50:37 -218.273285 0.6658 BFGS: 466 13:50:38 -218.278936 0.7251 BFGS: 467 13:50:39 -218.286537 0.7542 BFGS: 468 13:50:39 -218.293339 0.8064 BFGS: 469 13:50:40 -218.301967 0.8005 BFGS: 470 13:50:41 -218.311595 0.8489 BFGS: 471 13:50:42 -218.326223 0.8355 BFGS: 472 13:50:42 -218.345992 0.8309 BFGS: 473 13:50:43 -218.370229 0.7983 BFGS: 474 13:50:43 -218.400804 0.7665 BFGS: 475 13:50:44 -218.435184 0.7165 BFGS: 476 13:50:44 -218.474006 0.6630 BFGS: 477 13:50:45 -218.511156 0.6161 BFGS: 478 13:50:45 -218.555744 0.5577 BFGS: 479 13:50:46 -218.590209 0.5305 BFGS: 480 13:50:46 -218.621060 0.4755 BFGS: 481 13:50:47 -218.638128 0.4336 BFGS: 482 13:50:48 -218.653783 0.3593 BFGS: 483 13:50:48 -218.662543 0.3152 BFGS: 484 13:50:49 -218.673611 0.2410 BFGS: 485 13:50:49 -218.679137 0.1982 BFGS: 486 13:50:50 -218.687283 0.1134 BFGS: 487 13:50:50 -218.690106 0.0748 BFGS: 488 13:50:51 -218.693367 0.0368 BFGS: 489 13:50:52 -218.694605 0.0357 BFGS: 490 13:50:52 -218.695665 0.0311 BFGS: 491 13:50:53 -218.696037 0.0275 BFGS: 492 13:50:53 -218.696310 0.0231 BFGS: 493 13:50:54 -218.696672 0.0282 BFGS: 494 13:50:55 -218.697143 0.0449 BFGS: 495 13:50:55 -218.697713 0.0566 BFGS: 496 13:50:56 -218.698490 0.0633 BFGS: 497 13:50:57 -218.699607 0.0621 BFGS: 498 13:50:57 -218.701235 0.0619 BFGS: 499 13:50:58 -218.703193 0.0580 BFGS: 500 13:50:59 -218.705515 0.0659 BFGS: 501 13:50:59 -218.708017 0.0576 BFGS: 502 13:50:59 -218.711020 0.0732 BFGS: 503 13:51:00 -218.714319 0.0663 BFGS: 504 13:51:01 -218.719016 0.0849 BFGS: 505 13:51:01 -218.724291 0.0849 BFGS: 506 13:51:02 -218.729464 0.0933 BFGS: 507 13:51:03 -218.734625 0.1116 BFGS: 508 13:51:04 -218.739255 0.0641 BFGS: 509 13:51:04 -218.742498 0.0484 BFGS: 510 13:51:05 -218.743382 0.0498 BFGS: 511 13:51:06 -218.743781 0.0281 BFGS: 512 13:51:06 -218.743978 0.0276 BFGS: 513 13:51:07 -218.744101 0.0205 BFGS: 514 13:51:07 -218.744191 0.0122 BFGS: 515 13:51:08 -218.744233 0.0106 BFGS: 516 13:51:08 -218.744269 0.0103 BFGS: 517 13:51:09 -218.744295 0.0102 BFGS: 518 13:51:10 -218.744332 0.0102 BFGS: 519 13:51:10 -218.744381 0.0102 BFGS: 520 13:51:11 -218.744447 0.0125 BFGS: 521 13:51:11 -218.744534 0.0119 BFGS: 522 13:51:12 -218.744640 0.0123 BFGS: 523 13:51:13 -218.744746 0.0113 BFGS: 524 13:51:13 -218.744828 0.0126 BFGS: 525 13:51:14 -218.744886 0.0116 BFGS: 526 13:51:15 -218.744931 0.0087 BFGS: 527 13:51:15 -218.744975 0.0097 BFGS: 528 13:51:16 -218.745015 0.0094 BFGS: 529 13:51:17 -218.745050 0.0141 BFGS: 530 13:51:17 -218.745086 0.0113 BFGS: 531 13:51:18 -218.745134 0.0089 BFGS: 532 13:51:18 -218.745221 0.0105 BFGS: 533 13:51:19 -218.745349 0.0202 BFGS: 534 13:51:19 -218.745580 0.0368 BFGS: 535 13:51:20 -218.745991 0.0522 BFGS: 536 13:51:21 -218.746554 0.0591 BFGS: 537 13:51:21 -218.747159 0.0572 BFGS: 538 13:51:22 -218.747779 0.0499 BFGS: 539 13:51:22 -218.748364 0.0391 BFGS: 540 13:51:23 -218.748848 0.0258 BFGS: 541 13:51:23 -218.749133 0.0132 BFGS: 542 13:51:24 -218.749174 0.0093 BFGS: 543 13:51:25 -218.749197 0.0051 BFGS: 544 13:51:25 -218.749205 0.0047 BFGS: 545 13:51:26 -218.749213 0.0050 BFGS: 546 13:51:26 -218.749220 0.0050 BFGS: 547 13:51:27 -218.749228 0.0051 BFGS: 548 13:51:27 -218.749237 0.0052 BFGS: 549 13:51:28 -218.749260 0.0073 BFGS: 550 13:51:29 -218.749307 0.0119 BFGS: 551 13:51:30 -218.749401 0.0201 BFGS: 552 13:51:31 -218.749583 0.0286 BFGS: 553 13:51:31 -218.749900 0.0343 BFGS: 554 13:51:32 -218.750274 0.0331 BFGS: 555 13:51:32 -218.750641 0.0281 BFGS: 556 13:51:33 -218.750989 0.0216 BFGS: 557 13:51:33 -218.751287 0.0155 BFGS: 558 13:51:33 -218.751496 0.0107 BFGS: 559 13:51:34 -218.751557 0.0069 BFGS: 560 13:51:34 -218.751570 0.0034 BFGS: 561 13:51:35 -218.751575 0.0013 BFGS: 562 13:51:36 -218.751576 0.0013 BFGS: 563 13:51:36 -218.751577 0.0012 BFGS: 564 13:51:37 -218.751577 0.0012 BFGS: 565 13:51:38 -218.751577 0.0011 BFGS: 566 13:51:38 -218.751577 0.0011 BFGS: 567 13:51:39 -218.751577 0.0012 BFGS: 568 13:51:39 -218.751577 0.0016 BFGS: 569 13:51:40 -218.751578 0.0028 BFGS: 570 13:51:41 -218.751581 0.0047 BFGS: 571 13:51:41 -218.751588 0.0069 BFGS: 572 13:51:42 -218.751602 0.0085 BFGS: 573 13:51:42 -218.751624 0.0077 BFGS: 574 13:51:43 -218.751642 0.0047 BFGS: 575 13:51:43 -218.751651 0.0017 BFGS: 576 13:51:44 -218.751652 0.0005 BFGS: 577 13:51:45 -218.751652 0.0002 BFGS: 578 13:51:45 -218.751652 0.0001 BFGS: 579 13:51:45 -218.751652 0.0001 BFGS: 580 13:51:46 -218.751652 0.0001 BFGS: 581 13:51:47 -218.751652 0.0001 BFGS: 582 13:51:47 -218.751652 0.0001 BFGS: 583 13:51:48 -218.751652 0.0001 BFGS: 584 13:51:48 -218.751652 0.0002 BFGS: 585 13:51:49 -218.751652 0.0003 BFGS: 586 13:51:50 -218.751652 0.0005 BFGS: 587 13:51:50 -218.751653 0.0007 BFGS: 588 13:51:51 -218.751653 0.0008 BFGS: 589 13:51:52 -218.751653 0.0008 BFGS: 590 13:51:52 -218.751653 0.0004 BFGS: 591 13:51:53 -218.751653 0.0001 BFGS: 592 13:51:54 -218.751653 0.0000 BFGS: 593 13:51:54 -218.751653 0.0000 BFGS: 594 13:51:55 -218.751653 0.0000 BFGS: 595 13:51:55 -218.751653 0.0000 BFGS: 596 13:51:56 -218.751653 0.0000 BFGS: 597 13:51:56 -218.751653 0.0000 BFGS: 598 13:51:57 -218.751653 0.0000 BFGS: 599 13:51:58 -218.751653 0.0000 BFGS: 600 13:51:58 -218.751653 0.0000 Minimization converged after 600 steps. Maximum force component: 8.159107485640197e-09 eV/Angstrom Maximum stress component: 1.7429727364669296e-10 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 3.75007984e-01] [3.72156005e-01 9.95812434e-01 1.24992016e-01] [3.72156005e-01 5.04187566e-01 6.24992016e-01] [6.27843995e-01 4.18756621e-03 8.75007984e-01] [8.15948704e-01 4.99398341e-01 3.88286512e-01] [1.84051296e-01 9.99398341e-01 1.11713488e-01] [1.84051296e-01 5.00601659e-01 6.11713488e-01] [8.15948704e-01 6.01659102e-04 8.88286512e-01] [5.43668428e-01 5.54351413e-01 1.42888985e-01] [4.56331572e-01 5.43514133e-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 7.51342696e-01 7.02557293e-01] [1.60943181e-01 2.51342696e-01 7.97442707e-01] [1.60943181e-01 2.48657304e-01 2.97442707e-01] [8.39056819e-01 7.48657304e-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 6.00296324e-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 5.72793727e-01] [8.48498115e-01 3.59854972e-01 9.27206273e-01] [8.48498115e-01 1.40145028e-01 4.27206273e-01] [1.51501885e-01 6.40145028e-01 7.27937265e-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 7.35123550e-01 7.61365498e-01] [8.84431478e-01 2.35123550e-01 7.38634502e-01] [8.84431478e-01 2.64876450e-01 2.38634502e-01] [1.15568522e-01 7.64876450e-01 2.61365498e-01]] cellpar = Cell([[9.069251422846053, -1.237099762151284e-17, 0.984841020200224], [-1.2014935013708565e-17, 7.467966082261697, -1.0770562861178998e-16], [-7.667121243872286, -5.501104851076057e-17, 5.074336231190959]]) forces = [[ 1.76888524e-11 7.49544282e-09 -2.16851465e-09] [-1.76888524e-11 7.49544282e-09 2.16851465e-09] [-1.76888524e-11 -7.49544282e-09 2.16851465e-09] [ 1.76888524e-11 -7.49544282e-09 -2.16851465e-09] [ 1.60016822e-09 7.14658045e-09 -3.18723543e-09] [-1.60016822e-09 7.14658045e-09 3.18723543e-09] [-1.60016822e-09 -7.14658045e-09 3.18723543e-09] [ 1.60016822e-09 -7.14658045e-09 -3.18723543e-09] [-2.24629024e-10 -3.25187266e-09 -4.54566535e-09] [ 2.24629024e-10 -3.25187266e-09 4.54566535e-09] [ 2.24629024e-10 3.25187266e-09 4.54566535e-09] [-2.24629024e-10 3.25187266e-09 -4.54566535e-09] [ 1.01078748e-09 -2.25897938e-09 1.70360461e-09] [-1.01078748e-09 -2.25897938e-09 -1.70360461e-09] [-1.01078748e-09 2.25897938e-09 -1.70360461e-09] [ 1.01078748e-09 2.25897938e-09 1.70360461e-09] [-2.96259849e-09 -8.76825551e-10 -2.89688700e-10] [ 2.96259849e-09 -8.76825551e-10 2.89688700e-10] [ 2.96259849e-09 8.76825551e-10 2.89688700e-10] [-2.96259849e-09 8.76825551e-10 -2.89688700e-10] [ 4.05527298e-10 -1.08946635e-09 1.62623311e-09] [-4.05527298e-10 -1.08946635e-09 -1.62623311e-09] [-4.05527298e-10 1.08946635e-09 -1.62623311e-09] [ 4.05527298e-10 1.08946635e-09 1.62623311e-09] [-1.73555310e-10 -4.04336368e-09 -6.95089655e-10] [ 1.73555310e-10 -4.04336368e-09 6.95089655e-10] [ 1.73555310e-10 4.04336368e-09 6.95089655e-10] [-1.73555310e-10 4.04336368e-09 -6.95089655e-10] [ 3.79010640e-09 -3.86671606e-09 -3.30450437e-09] [-3.79010640e-09 -3.86671606e-09 3.30450437e-09] [-3.79010640e-09 3.86671606e-09 3.30450437e-09] [ 3.79010640e-09 3.86671606e-09 -3.30450437e-09] [ 7.20214315e-11 2.96418726e-09 1.12129835e-09] [-7.20214315e-11 2.96418726e-09 -1.12129835e-09] [-7.20214315e-11 -2.96418726e-09 -1.12129835e-09] [ 7.20214315e-11 -2.96418726e-09 1.12129835e-09] [-1.17362204e-09 -5.94828698e-10 3.23963796e-09] [ 1.17362204e-09 -5.94828698e-10 -3.23963796e-09] [ 1.17362204e-09 5.94828698e-10 -3.23963796e-09] [-1.17362204e-09 5.94828698e-10 3.23963796e-09] [-1.77262977e-09 6.23859535e-10 -2.04931008e-09] [ 1.77262977e-09 6.23859535e-10 2.04931008e-09] [ 1.77262977e-09 -6.23859535e-10 2.04931008e-09] [-1.77262977e-09 -6.23859535e-10 -2.04931008e-09] [-3.39967959e-09 2.88125792e-10 4.33043430e-10] [ 3.39967959e-09 2.88125792e-10 -4.33043430e-10] [ 3.39967959e-09 -2.88125792e-10 -4.33043430e-10] [-3.39967959e-09 -2.88125792e-10 4.33043430e-10] [ 2.35136859e-09 -2.54155808e-09 8.15910749e-09] [-2.35136859e-09 -2.54155808e-09 -8.15910749e-09] [-2.35136859e-09 2.54155808e-09 -8.15910749e-09] [ 2.35136859e-09 2.54155808e-09 8.15910749e-09]] stress = [ 1.74297274e-10 6.23025202e-11 3.10051050e-11 -1.49251443e-28 -6.67473993e-11 2.40556448e-28] energy per atom = -4.16961329877804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0