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_XiaoShiHao_2017_PHOC__SM_424780295507_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 13:46:47 -224.799071 19.0396 BFGS: 1 13:46:48 -228.830173 2.2758 BFGS: 2 13:46:48 -229.370526 1.2260 BFGS: 3 13:46:48 -229.840665 2.4669 BFGS: 4 13:46:48 -229.447307 5.7972 BFGS: 5 13:46:48 -230.073206 0.6396 BFGS: 6 13:46:48 -230.116565 0.4235 BFGS: 7 13:46:48 -230.165388 0.5932 BFGS: 8 13:46:48 -230.180314 0.5324 BFGS: 9 13:46:48 -230.193230 0.2028 BFGS: 10 13:46:48 -230.197128 0.0953 BFGS: 11 13:46:48 -230.199149 0.0641 BFGS: 12 13:46:49 -230.203482 0.0769 BFGS: 13 13:46:49 -230.205450 0.0741 BFGS: 14 13:46:49 -230.208531 0.0757 BFGS: 15 13:46:49 -230.212607 0.0917 BFGS: 16 13:46:49 -230.219026 0.1226 BFGS: 17 13:46:49 -230.226104 0.0988 BFGS: 18 13:46:49 -230.233327 0.1025 BFGS: 19 13:46:49 -230.241948 0.1325 BFGS: 20 13:46:49 -230.253547 0.2090 BFGS: 21 13:46:49 -230.266055 0.2031 BFGS: 22 13:46:49 -230.275494 0.1050 BFGS: 23 13:46:50 -230.280601 0.1009 BFGS: 24 13:46:50 -230.284778 0.0904 BFGS: 25 13:46:50 -230.289700 0.1182 BFGS: 26 13:46:50 -230.296073 0.1234 BFGS: 27 13:46:50 -230.303474 0.0939 BFGS: 28 13:46:51 -230.310626 0.1082 BFGS: 29 13:46:51 -230.314917 0.0878 BFGS: 30 13:46:51 -230.318042 0.1197 BFGS: 31 13:46:52 -230.321182 0.0548 BFGS: 32 13:46:52 -230.322135 0.0275 BFGS: 33 13:46:53 -230.322405 0.0286 BFGS: 34 13:46:53 -230.322777 0.0291 BFGS: 35 13:46:54 -230.323090 0.0273 BFGS: 36 13:46:54 -230.323487 0.0243 BFGS: 37 13:46:55 -230.323985 0.0341 BFGS: 38 13:46:55 -230.324808 0.0463 BFGS: 39 13:46:56 -230.326154 0.0539 BFGS: 40 13:46:56 -230.328300 0.0579 BFGS: 41 13:46:56 -230.331377 0.0660 BFGS: 42 13:46:57 -230.334783 0.0770 BFGS: 43 13:46:57 -230.338442 0.0838 BFGS: 44 13:46:57 -230.342389 0.0896 BFGS: 45 13:46:58 -230.346635 0.0988 BFGS: 46 13:46:58 -230.351156 0.1048 BFGS: 47 13:46:58 -230.355896 0.1063 BFGS: 48 13:46:59 -230.360764 0.1045 BFGS: 49 13:46:59 -230.365648 0.0999 BFGS: 50 13:47:00 -230.370347 0.0950 BFGS: 51 13:47:01 -230.374816 0.0904 BFGS: 52 13:47:01 -230.377683 0.0828 BFGS: 53 13:47:01 -230.376713 0.1611 BFGS: 54 13:47:01 -230.381065 0.0499 BFGS: 55 13:47:02 -230.381828 0.0405 BFGS: 56 13:47:02 -230.384989 0.0569 BFGS: 57 13:47:02 -230.386802 0.0696 BFGS: 58 13:47:02 -230.392209 0.1031 BFGS: 59 13:47:02 -230.398792 0.1506 BFGS: 60 13:47:03 -230.405831 0.1814 BFGS: 61 13:47:03 -230.411807 0.2169 BFGS: 62 13:47:03 -230.416995 0.2262 BFGS: 63 13:47:04 -230.421545 0.2207 BFGS: 64 13:47:04 -230.425538 0.2067 BFGS: 65 13:47:05 -230.429035 0.1869 BFGS: 66 13:47:05 -230.432072 0.1635 BFGS: 67 13:47:06 -230.434691 0.1377 BFGS: 68 13:47:06 -230.436925 0.1110 BFGS: 69 13:47:06 -230.438838 0.0829 BFGS: 70 13:47:07 -230.440466 0.0574 BFGS: 71 13:47:07 -230.441952 0.0463 BFGS: 72 13:47:07 -230.443173 0.0450 BFGS: 73 13:47:08 -230.444634 0.0970 BFGS: 74 13:47:08 -230.445619 0.0764 BFGS: 75 13:47:08 -230.446872 0.0796 BFGS: 76 13:47:09 -230.448499 0.0770 BFGS: 77 13:47:09 -230.450587 0.0905 BFGS: 78 13:47:09 -230.453137 0.0837 BFGS: 79 13:47:09 -230.456164 0.1128 BFGS: 80 13:47:09 -230.459871 0.0818 BFGS: 81 13:47:09 -230.463740 0.0959 BFGS: 82 13:47:10 -230.467886 0.1481 BFGS: 83 13:47:10 -230.473790 0.1589 BFGS: 84 13:47:11 -230.481251 0.2130 BFGS: 85 13:47:11 -230.489525 0.2045 BFGS: 86 13:47:12 -230.496236 0.1493 BFGS: 87 13:47:12 -230.505002 0.1362 BFGS: 88 13:47:12 -230.514483 0.1311 BFGS: 89 13:47:13 -230.525180 0.1188 BFGS: 90 13:47:13 -230.533446 0.1450 BFGS: 91 13:47:14 -230.539266 0.1976 BFGS: 92 13:47:14 -230.546233 0.1641 BFGS: 93 13:47:15 -230.553531 0.1999 BFGS: 94 13:47:15 -230.558276 0.1375 BFGS: 95 13:47:16 -230.561076 0.0829 BFGS: 96 13:47:17 -230.562977 0.0419 BFGS: 97 13:47:17 -230.564377 0.0722 BFGS: 98 13:47:18 -230.565388 0.0664 BFGS: 99 13:47:18 -230.566673 0.0668 BFGS: 100 13:47:19 -230.567741 0.0397 BFGS: 101 13:47:19 -230.568716 0.0405 BFGS: 102 13:47:20 -230.569531 0.0401 BFGS: 103 13:47:20 -230.570156 0.0311 BFGS: 104 13:47:21 -230.570608 0.0370 BFGS: 105 13:47:22 -230.570913 0.0240 BFGS: 106 13:47:22 -230.571140 0.0219 BFGS: 107 13:47:23 -230.571341 0.0194 BFGS: 108 13:47:23 -230.571509 0.0231 BFGS: 109 13:47:24 -230.571696 0.0243 BFGS: 110 13:47:24 -230.571960 0.0248 BFGS: 111 13:47:25 -230.572416 0.0342 BFGS: 112 13:47:25 -230.573253 0.0502 BFGS: 113 13:47:26 -230.574810 0.0824 BFGS: 114 13:47:26 -230.576785 0.0967 BFGS: 115 13:47:27 -230.579028 0.0973 BFGS: 116 13:47:27 -230.581500 0.0919 BFGS: 117 13:47:28 -230.584130 0.1024 BFGS: 118 13:47:29 -230.586865 0.1087 BFGS: 119 13:47:30 -230.589651 0.1117 BFGS: 120 13:47:31 -230.592456 0.1117 BFGS: 121 13:47:31 -230.595235 0.1098 BFGS: 122 13:47:32 -230.597973 0.1056 BFGS: 123 13:47:32 -230.600625 0.1004 BFGS: 124 13:47:33 -230.603202 0.0931 BFGS: 125 13:47:33 -230.605634 0.0864 BFGS: 126 13:47:34 -230.607997 0.0783 BFGS: 127 13:47:34 -230.610118 0.0709 BFGS: 128 13:47:35 -230.612247 0.0677 BFGS: 129 13:47:36 -230.614033 0.0646 BFGS: 130 13:47:37 -230.615820 0.0598 BFGS: 131 13:47:37 -230.617378 0.0708 BFGS: 132 13:47:38 -230.618851 0.0741 BFGS: 133 13:47:39 -230.620170 0.0814 BFGS: 134 13:47:39 -230.621390 0.0828 BFGS: 135 13:47:40 -230.622488 0.0876 BFGS: 136 13:47:41 -230.623502 0.0842 BFGS: 137 13:47:42 -230.624413 0.0916 BFGS: 138 13:47:42 -230.625282 0.0806 BFGS: 139 13:47:43 -230.626042 0.0913 BFGS: 140 13:47:43 -230.626792 0.0862 BFGS: 141 13:47:43 -230.627493 0.0868 BFGS: 142 13:47:44 -230.628189 0.0832 BFGS: 143 13:47:45 -230.628844 0.0836 BFGS: 144 13:47:45 -230.629522 0.0759 BFGS: 145 13:47:46 -230.630129 0.0831 BFGS: 146 13:47:46 -230.630791 0.0718 BFGS: 147 13:47:47 -230.631388 0.0780 BFGS: 148 13:47:47 -230.632014 0.0724 BFGS: 149 13:47:48 -230.632621 0.0738 BFGS: 150 13:47:48 -230.633233 0.0697 BFGS: 151 13:47:49 -230.633839 0.0695 BFGS: 152 13:47:49 -230.634441 0.0654 BFGS: 153 13:47:50 -230.635044 0.0641 BFGS: 154 13:47:50 -230.635633 0.0600 BFGS: 155 13:47:51 -230.636229 0.0572 BFGS: 156 13:47:52 -230.636799 0.0536 BFGS: 157 13:47:52 -230.637384 0.0484 BFGS: 158 13:47:53 -230.637924 0.0471 BFGS: 159 13:47:53 -230.638498 0.0367 BFGS: 160 13:47:54 -230.638684 0.0537 BFGS: 161 13:47:54 -230.639274 0.0402 BFGS: 162 13:47:55 -230.639953 0.0364 BFGS: 163 13:47:56 -230.640429 0.0364 BFGS: 164 13:47:56 -230.640948 0.0418 BFGS: 165 13:47:57 -230.641299 0.0373 BFGS: 166 13:47:58 -230.641611 0.0342 BFGS: 167 13:47:58 -230.641998 0.0348 BFGS: 168 13:47:59 -230.642538 0.0504 BFGS: 169 13:47:59 -230.643222 0.0457 BFGS: 170 13:48:00 -230.644202 0.0577 BFGS: 171 13:48:01 -230.645767 0.0861 BFGS: 172 13:48:01 -230.647241 0.0869 BFGS: 173 13:48:02 -230.650235 0.1312 BFGS: 174 13:48:03 -230.652407 0.1415 BFGS: 175 13:48:03 -230.655633 0.1478 BFGS: 176 13:48:04 -230.659291 0.1660 BFGS: 177 13:48:05 -230.663128 0.1832 BFGS: 178 13:48:06 -230.667288 0.1892 BFGS: 179 13:48:06 -230.671969 0.1960 BFGS: 180 13:48:07 -230.676416 0.1992 BFGS: 181 13:48:08 -230.681420 0.2031 BFGS: 182 13:48:08 -230.685785 0.2019 BFGS: 183 13:48:09 -230.691437 0.2059 BFGS: 184 13:48:10 -230.695371 0.1996 BFGS: 185 13:48:11 -230.701109 0.2024 BFGS: 186 13:48:11 -230.705424 0.1936 BFGS: 187 13:48:12 -230.710516 0.1920 BFGS: 188 13:48:13 -230.715425 0.1820 BFGS: 189 13:48:14 -230.720372 0.1810 BFGS: 190 13:48:15 -230.725671 0.1687 BFGS: 191 13:48:15 -230.730569 0.1703 BFGS: 192 13:48:16 -230.736035 0.1555 BFGS: 193 13:48:16 -230.740756 0.1622 BFGS: 194 13:48:17 -230.746162 0.1450 BFGS: 195 13:48:17 -230.750588 0.1574 BFGS: 196 13:48:18 -230.755660 0.1415 BFGS: 197 13:48:18 -230.759808 0.1560 BFGS: 198 13:48:19 -230.764398 0.1453 BFGS: 199 13:48:19 -230.768280 0.1590 BFGS: 200 13:48:20 -230.772438 0.1524 BFGS: 201 13:48:21 -230.776055 0.1651 BFGS: 202 13:48:21 -230.779889 0.1601 BFGS: 203 13:48:22 -230.782890 0.1885 BFGS: 204 13:48:23 -230.786382 0.1665 BFGS: 205 13:48:23 -230.790372 0.1790 BFGS: 206 13:48:24 -230.793394 0.1866 BFGS: 207 13:48:24 -230.796820 0.1816 BFGS: 208 13:48:25 -230.799774 0.1937 BFGS: 209 13:48:26 -230.803010 0.1886 BFGS: 210 13:48:26 -230.805969 0.1971 BFGS: 211 13:48:27 -230.809096 0.1938 BFGS: 212 13:48:28 -230.812021 0.2023 BFGS: 213 13:48:28 -230.815211 0.1920 BFGS: 214 13:48:29 -230.817977 0.2106 BFGS: 215 13:48:29 -230.821136 0.2016 BFGS: 216 13:48:30 -230.824067 0.2097 BFGS: 217 13:48:31 -230.827143 0.2083 BFGS: 218 13:48:33 -230.830187 0.2116 BFGS: 219 13:48:33 -230.833303 0.2105 BFGS: 220 13:48:34 -230.836425 0.2134 BFGS: 221 13:48:35 -230.839621 0.2101 BFGS: 222 13:48:36 -230.842812 0.2134 BFGS: 223 13:48:37 -230.846084 0.1983 BFGS: 224 13:48:37 -230.849478 0.2100 BFGS: 225 13:48:38 -230.852747 0.2049 BFGS: 226 13:48:39 -230.856056 0.2066 BFGS: 227 13:48:39 -230.859448 0.2060 BFGS: 228 13:48:40 -230.862819 0.2044 BFGS: 229 13:48:41 -230.866336 0.2071 BFGS: 230 13:48:41 -230.869845 0.2031 BFGS: 231 13:48:42 -230.873424 0.2079 BFGS: 232 13:48:43 -230.877173 0.2011 BFGS: 233 13:48:44 -230.880740 0.2117 BFGS: 234 13:48:44 -230.884719 0.2031 BFGS: 235 13:48:45 -230.888429 0.2125 BFGS: 236 13:48:45 -230.892443 0.2108 BFGS: 237 13:48:45 -230.896417 0.2155 BFGS: 238 13:48:45 -230.900535 0.2158 BFGS: 239 13:48:45 -230.904709 0.2204 BFGS: 240 13:48:45 -230.909013 0.2209 BFGS: 241 13:48:45 -230.913385 0.2255 BFGS: 242 13:48:46 -230.917863 0.2267 BFGS: 243 13:48:47 -230.922449 0.2305 BFGS: 244 13:48:48 -230.927107 0.2323 BFGS: 245 13:48:48 -230.931918 0.2357 BFGS: 246 13:48:49 -230.936741 0.2377 BFGS: 247 13:48:50 -230.941802 0.2417 BFGS: 248 13:48:50 -230.946763 0.2434 BFGS: 249 13:48:51 -230.952047 0.2481 BFGS: 250 13:48:52 -230.957226 0.2500 BFGS: 251 13:48:53 -230.962659 0.2538 BFGS: 252 13:48:53 -230.968086 0.2558 BFGS: 253 13:48:54 -230.973683 0.2592 BFGS: 254 13:48:55 -230.979322 0.2610 BFGS: 255 13:48:55 -230.985178 0.2643 BFGS: 256 13:48:56 -230.991631 0.2861 BFGS: 257 13:48:57 -230.999599 0.3020 BFGS: 258 13:48:58 -231.009302 0.3007 BFGS: 259 13:48:59 -231.017105 0.2682 BFGS: 260 13:48:59 -231.025098 0.2456 BFGS: 261 13:49:00 -231.033323 0.2253 BFGS: 262 13:49:00 -231.041785 0.2047 BFGS: 263 13:49:01 -231.050394 0.1883 BFGS: 264 13:49:01 -231.059210 0.1799 BFGS: 265 13:49:02 -231.068092 0.1788 BFGS: 266 13:49:03 -231.077175 0.1683 BFGS: 267 13:49:04 -231.086281 0.1740 BFGS: 268 13:49:04 -231.095343 0.1671 BFGS: 269 13:49:05 -231.104655 0.1692 BFGS: 270 13:49:05 -231.113851 0.1640 BFGS: 271 13:49:06 -231.123230 0.1608 BFGS: 272 13:49:07 -231.132577 0.1605 BFGS: 273 13:49:08 -231.142042 0.1549 BFGS: 274 13:49:08 -231.151436 0.1586 BFGS: 275 13:49:09 -231.160996 0.1453 BFGS: 276 13:49:09 -231.170267 0.1613 BFGS: 277 13:49:10 -231.179834 0.1453 BFGS: 278 13:49:11 -231.189113 0.1541 BFGS: 279 13:49:12 -231.198517 0.1504 BFGS: 280 13:49:13 -231.207815 0.1507 BFGS: 281 13:49:13 -231.217085 0.1510 BFGS: 282 13:49:14 -231.226320 0.1501 BFGS: 283 13:49:15 -231.235454 0.1489 BFGS: 284 13:49:15 -231.244568 0.1504 BFGS: 285 13:49:16 -231.253554 0.1459 BFGS: 286 13:49:17 -231.262505 0.1499 BFGS: 287 13:49:17 -231.271318 0.1432 BFGS: 288 13:49:18 -231.280074 0.1478 BFGS: 289 13:49:19 -231.288687 0.1412 BFGS: 290 13:49:20 -231.297229 0.1439 BFGS: 291 13:49:20 -231.305609 0.1391 BFGS: 292 13:49:21 -231.313933 0.1387 BFGS: 293 13:49:22 -231.322027 0.1374 BFGS: 294 13:49:22 -231.330156 0.1327 BFGS: 295 13:49:23 -231.337874 0.1377 BFGS: 296 13:49:24 -231.345782 0.1454 BFGS: 297 13:49:25 -231.353195 0.1341 BFGS: 298 13:49:26 -231.360743 0.1489 BFGS: 299 13:49:26 -231.367943 0.1421 BFGS: 300 13:49:27 -231.375164 0.1529 BFGS: 301 13:49:27 -231.382115 0.1470 BFGS: 302 13:49:28 -231.389030 0.1557 BFGS: 303 13:49:29 -231.395726 0.1508 BFGS: 304 13:49:30 -231.402339 0.1562 BFGS: 305 13:49:30 -231.408784 0.1532 BFGS: 306 13:49:31 -231.415109 0.1553 BFGS: 307 13:49:32 -231.421299 0.1534 BFGS: 308 13:49:33 -231.427337 0.1525 BFGS: 309 13:49:34 -231.433264 0.1516 BFGS: 310 13:49:35 -231.438997 0.1469 BFGS: 311 13:49:35 -231.444651 0.1485 BFGS: 312 13:49:36 -231.450032 0.1378 BFGS: 313 13:49:37 -231.455386 0.1443 BFGS: 314 13:49:37 -231.460369 0.1271 BFGS: 315 13:49:38 -231.465348 0.1349 BFGS: 316 13:49:39 -231.469940 0.1179 BFGS: 317 13:49:39 -231.474474 0.1213 BFGS: 318 13:49:40 -231.478631 0.1062 BFGS: 319 13:49:41 -231.482692 0.1063 BFGS: 320 13:49:42 -231.486309 0.1045 BFGS: 321 13:49:43 -231.489878 0.1047 BFGS: 322 13:49:43 -231.492851 0.1077 BFGS: 323 13:49:44 -231.495970 0.1077 BFGS: 324 13:49:45 -231.498402 0.0947 BFGS: 325 13:49:46 -231.501337 0.1828 BFGS: 326 13:49:47 -231.503882 0.0735 BFGS: 327 13:49:48 -231.507942 0.0906 BFGS: 328 13:49:49 -231.513753 0.0851 BFGS: 329 13:49:49 -231.516922 0.1104 BFGS: 330 13:49:49 -231.520368 0.1103 BFGS: 331 13:49:49 -231.524662 0.1090 BFGS: 332 13:49:50 -231.529347 0.1078 BFGS: 333 13:49:50 -231.532516 0.1139 BFGS: 334 13:49:51 -231.534706 0.0556 BFGS: 335 13:49:52 -231.536388 0.0454 BFGS: 336 13:49:53 -231.537788 0.0554 BFGS: 337 13:49:53 -231.539494 0.0745 BFGS: 338 13:49:54 -231.541785 0.0794 BFGS: 339 13:49:54 -231.544595 0.0963 BFGS: 340 13:49:55 -231.548662 0.1049 BFGS: 341 13:49:56 -231.553941 0.1124 BFGS: 342 13:49:56 -231.561308 0.1319 BFGS: 343 13:49:57 -231.567182 0.1290 BFGS: 344 13:49:58 -231.574223 0.1464 BFGS: 345 13:49:58 -231.580821 0.1529 BFGS: 346 13:49:59 -231.587204 0.1540 BFGS: 347 13:50:00 -231.593096 0.1508 BFGS: 348 13:50:00 -231.598482 0.1435 BFGS: 349 13:50:01 -231.603580 0.1332 BFGS: 350 13:50:02 -231.608425 0.1249 BFGS: 351 13:50:03 -231.612957 0.1170 BFGS: 352 13:50:04 -231.616718 0.0781 BFGS: 353 13:50:05 -231.618836 0.0664 BFGS: 354 13:50:06 -231.620236 0.0569 BFGS: 355 13:50:07 -231.621520 0.0593 BFGS: 356 13:50:07 -231.623422 0.0505 BFGS: 357 13:50:08 -231.624547 0.0562 BFGS: 358 13:50:09 -231.627176 0.0661 BFGS: 359 13:50:09 -231.629589 0.0895 BFGS: 360 13:50:09 -231.631884 0.1162 BFGS: 361 13:50:10 -231.634661 0.1362 BFGS: 362 13:50:11 -231.637425 0.1445 BFGS: 363 13:50:12 -231.640815 0.1530 BFGS: 364 13:50:13 -231.643946 0.1518 BFGS: 365 13:50:13 -231.647421 0.1503 BFGS: 366 13:50:14 -231.650495 0.1345 BFGS: 367 13:50:15 -231.653589 0.1481 BFGS: 368 13:50:16 -231.656048 0.1454 BFGS: 369 13:50:17 -231.658396 0.1478 BFGS: 370 13:50:18 -231.660363 0.1397 BFGS: 371 13:50:19 -231.663209 0.1526 BFGS: 372 13:50:19 -231.665919 0.1581 BFGS: 373 13:50:20 -231.668794 0.1571 BFGS: 374 13:50:21 -231.671859 0.1551 BFGS: 375 13:50:21 -231.674817 0.1456 BFGS: 376 13:50:22 -231.678000 0.1401 BFGS: 377 13:50:23 -231.680951 0.1276 BFGS: 378 13:50:24 -231.684476 0.1140 BFGS: 379 13:50:25 -231.687524 0.0982 BFGS: 380 13:50:26 -231.690990 0.0822 BFGS: 381 13:50:27 -231.694026 0.0757 BFGS: 382 13:50:28 -231.697175 0.0715 BFGS: 383 13:50:29 -231.699897 0.0584 BFGS: 384 13:50:30 -231.702183 0.0542 BFGS: 385 13:50:31 -231.704333 0.0699 BFGS: 386 13:50:31 -231.705771 0.0624 BFGS: 387 13:50:32 -231.707734 0.0714 BFGS: 388 13:50:32 -231.709564 0.0834 BFGS: 389 13:50:33 -231.713180 0.1024 BFGS: 390 13:50:34 -231.717635 0.1159 BFGS: 391 13:50:35 -231.723158 0.1256 BFGS: 392 13:50:36 -231.726885 0.1092 BFGS: 393 13:50:37 -231.730028 0.1109 BFGS: 394 13:50:38 -231.732621 0.0936 BFGS: 395 13:50:38 -231.734253 0.0787 BFGS: 396 13:50:39 -231.735295 0.0767 BFGS: 397 13:50:40 -231.736168 0.0708 BFGS: 398 13:50:41 -231.736899 0.0623 BFGS: 399 13:50:42 -231.737559 0.0474 BFGS: 400 13:50:42 -231.738169 0.0314 BFGS: 401 13:50:43 -231.738679 0.0371 BFGS: 402 13:50:44 -231.739505 0.0389 BFGS: 403 13:50:45 -231.740670 0.1196 BFGS: 404 13:50:45 -231.742484 0.1068 BFGS: 405 13:50:46 -231.745610 0.0927 BFGS: 406 13:50:47 -231.748237 0.0584 BFGS: 407 13:50:48 -231.749946 0.0547 BFGS: 408 13:50:48 -231.750836 0.0663 BFGS: 409 13:50:49 -231.751719 0.0468 BFGS: 410 13:50:50 -231.752598 0.0411 BFGS: 411 13:50:50 -231.753509 0.0528 BFGS: 412 13:50:51 -231.754758 0.0606 BFGS: 413 13:50:52 -231.756270 0.0655 BFGS: 414 13:50:52 -231.758050 0.0702 BFGS: 415 13:50:53 -231.759923 0.0662 BFGS: 416 13:50:54 -231.761600 0.0700 BFGS: 417 13:50:55 -231.763181 0.0802 BFGS: 418 13:50:56 -231.764801 0.0864 BFGS: 419 13:50:57 -231.766546 0.0833 BFGS: 420 13:50:57 -231.768198 0.0753 BFGS: 421 13:50:58 -231.769953 0.0505 BFGS: 422 13:50:59 -231.770789 0.0361 BFGS: 423 13:50:59 -231.771113 0.0397 BFGS: 424 13:51:00 -231.771354 0.0291 BFGS: 425 13:51:01 -231.771546 0.0305 BFGS: 426 13:51:01 -231.771741 0.0288 BFGS: 427 13:51:02 -231.771985 0.0220 BFGS: 428 13:51:03 -231.772282 0.0259 BFGS: 429 13:51:04 -231.772509 0.0264 BFGS: 430 13:51:05 -231.772785 0.0265 BFGS: 431 13:51:06 -231.773134 0.0280 BFGS: 432 13:51:07 -231.773617 0.0400 BFGS: 433 13:51:08 -231.774315 0.0539 BFGS: 434 13:51:09 -231.775336 0.0705 BFGS: 435 13:51:10 -231.776726 0.0737 BFGS: 436 13:51:10 -231.778411 0.0737 BFGS: 437 13:51:10 -231.780349 0.0665 BFGS: 438 13:51:11 -231.782225 0.0623 BFGS: 439 13:51:12 -231.784047 0.0544 BFGS: 440 13:51:13 -231.785491 0.0435 BFGS: 441 13:51:14 -231.786649 0.0292 BFGS: 442 13:51:14 -231.787195 0.0182 BFGS: 443 13:51:15 -231.787399 0.0141 BFGS: 444 13:51:16 -231.787558 0.0294 BFGS: 445 13:51:16 -231.787692 0.0135 BFGS: 446 13:51:17 -231.787787 0.0232 BFGS: 447 13:51:18 -231.787854 0.0114 BFGS: 448 13:51:19 -231.787910 0.0105 BFGS: 449 13:51:20 -231.787959 0.0109 BFGS: 450 13:51:21 -231.788004 0.0142 BFGS: 451 13:51:22 -231.788093 0.0208 BFGS: 452 13:51:23 -231.788277 0.0284 BFGS: 453 13:51:24 -231.788666 0.0355 BFGS: 454 13:51:24 -231.789250 0.0413 BFGS: 455 13:51:25 -231.790056 0.0411 BFGS: 456 13:51:26 -231.791047 0.0446 BFGS: 457 13:51:26 -231.792207 0.0378 BFGS: 458 13:51:27 -231.793465 0.0354 BFGS: 459 13:51:28 -231.794606 0.0243 BFGS: 460 13:51:28 -231.795527 0.0245 BFGS: 461 13:51:29 -231.796281 0.0249 BFGS: 462 13:51:29 -231.796813 0.0267 BFGS: 463 13:51:30 -231.797244 0.0194 BFGS: 464 13:51:31 -231.797406 0.0162 BFGS: 465 13:51:32 -231.797504 0.0193 BFGS: 466 13:51:33 -231.797559 0.0078 BFGS: 467 13:51:34 -231.797579 0.0073 BFGS: 468 13:51:34 -231.797608 0.0075 BFGS: 469 13:51:35 -231.797659 0.0088 BFGS: 470 13:51:36 -231.797758 0.0123 BFGS: 471 13:51:36 -231.797976 0.0202 BFGS: 472 13:51:37 -231.798430 0.0238 BFGS: 473 13:51:38 -231.799003 0.0281 BFGS: 474 13:51:39 -231.799764 0.0259 BFGS: 475 13:51:40 -231.800717 0.0273 BFGS: 476 13:51:40 -231.801870 0.0247 BFGS: 477 13:51:41 -231.802863 0.0263 BFGS: 478 13:51:42 -231.803319 0.0391 BFGS: 479 13:51:43 -231.803408 0.0307 BFGS: 480 13:51:44 -231.803571 0.0323 BFGS: 481 13:51:44 -231.803627 0.0144 BFGS: 482 13:51:45 -231.803662 0.0114 BFGS: 483 13:51:45 -231.803677 0.0101 BFGS: 484 13:51:45 -231.803684 0.0075 BFGS: 485 13:51:45 -231.803695 0.0074 BFGS: 486 13:51:45 -231.803704 0.0050 BFGS: 487 13:51:45 -231.803715 0.0053 BFGS: 488 13:51:46 -231.803726 0.0042 BFGS: 489 13:51:46 -231.803738 0.0057 BFGS: 490 13:51:47 -231.803752 0.0072 BFGS: 491 13:51:48 -231.803772 0.0086 BFGS: 492 13:51:48 -231.803808 0.0108 BFGS: 493 13:51:48 -231.803878 0.0132 BFGS: 494 13:51:48 -231.804019 0.0187 BFGS: 495 13:51:49 -231.804273 0.0268 BFGS: 496 13:51:49 -231.804610 0.0314 BFGS: 497 13:51:49 -231.804874 0.0211 BFGS: 498 13:51:50 -231.804975 0.0053 BFGS: 499 13:51:50 -231.804992 0.0030 BFGS: 500 13:51:50 -231.804994 0.0017 BFGS: 501 13:51:51 -231.804995 0.0017 BFGS: 502 13:51:52 -231.804995 0.0017 BFGS: 503 13:51:52 -231.804996 0.0017 BFGS: 504 13:51:53 -231.804996 0.0017 BFGS: 505 13:51:54 -231.804997 0.0017 BFGS: 506 13:51:54 -231.804998 0.0018 BFGS: 507 13:51:55 -231.805002 0.0024 BFGS: 508 13:51:56 -231.805010 0.0034 BFGS: 509 13:51:57 -231.805025 0.0046 BFGS: 510 13:51:57 -231.805051 0.0060 BFGS: 511 13:51:58 -231.805087 0.0072 BFGS: 512 13:51:59 -231.805127 0.0073 BFGS: 513 13:51:59 -231.805163 0.0073 BFGS: 514 13:52:00 -231.805190 0.0050 BFGS: 515 13:52:01 -231.805204 0.0026 BFGS: 516 13:52:02 -231.805208 0.0012 BFGS: 517 13:52:03 -231.805209 0.0008 BFGS: 518 13:52:04 -231.805209 0.0008 BFGS: 519 13:52:04 -231.805209 0.0008 BFGS: 520 13:52:05 -231.805209 0.0008 BFGS: 521 13:52:05 -231.805209 0.0008 BFGS: 522 13:52:06 -231.805209 0.0008 BFGS: 523 13:52:07 -231.805209 0.0009 BFGS: 524 13:52:08 -231.805210 0.0014 BFGS: 525 13:52:08 -231.805212 0.0023 BFGS: 526 13:52:09 -231.805216 0.0035 BFGS: 527 13:52:09 -231.805226 0.0051 BFGS: 528 13:52:10 -231.805244 0.0055 BFGS: 529 13:52:11 -231.805263 0.0047 BFGS: 530 13:52:11 -231.805273 0.0014 BFGS: 531 13:52:12 -231.805275 0.0008 BFGS: 532 13:52:13 -231.805275 0.0004 BFGS: 533 13:52:14 -231.805276 0.0001 BFGS: 534 13:52:15 -231.805276 0.0001 BFGS: 535 13:52:15 -231.805276 0.0001 BFGS: 536 13:52:16 -231.805276 0.0001 BFGS: 537 13:52:16 -231.805276 0.0001 BFGS: 538 13:52:17 -231.805276 0.0001 BFGS: 539 13:52:17 -231.805276 0.0001 BFGS: 540 13:52:18 -231.805276 0.0001 BFGS: 541 13:52:19 -231.805276 0.0001 BFGS: 542 13:52:19 -231.805276 0.0001 BFGS: 543 13:52:20 -231.805276 0.0001 BFGS: 544 13:52:21 -231.805276 0.0002 BFGS: 545 13:52:21 -231.805276 0.0004 BFGS: 546 13:52:22 -231.805276 0.0005 BFGS: 547 13:52:23 -231.805276 0.0006 BFGS: 548 13:52:23 -231.805276 0.0005 BFGS: 549 13:52:24 -231.805276 0.0002 BFGS: 550 13:52:24 -231.805276 0.0000 BFGS: 551 13:52:25 -231.805276 0.0000 BFGS: 552 13:52:25 -231.805276 0.0000 BFGS: 553 13:52:26 -231.805276 0.0000 BFGS: 554 13:52:26 -231.805276 0.0000 BFGS: 555 13:52:27 -231.805276 0.0000 BFGS: 556 13:52:28 -231.805276 0.0000 BFGS: 557 13:52:28 -231.805276 0.0000 BFGS: 558 13:52:29 -231.805276 0.0000 Minimization converged after 558 steps. Maximum force component: 2.8725670659044217e-09 eV/Angstrom Maximum stress component: 6.107521900035603e-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 = [[0.70023829 0.55923699 0.35199163] [0.29976171 0.05923699 0.14800837] [0.29976171 0.44076301 0.64800837] [0.70023829 0.94076301 0.85199163] [0.83320201 0.82524067 0.58301767] [0.16679799 0.32524067 0.91698233] [0.16679799 0.17475933 0.41698233] [0.83320201 0.67475933 0.08301767] [0.20416649 0.84357133 0.73806869] [0.79583351 0.34357133 0.76193131] [0.79583351 0.15642867 0.26193131] [0.20416649 0.65642867 0.23806869] [0.59495921 0.51104256 0.36334457] [0.40504079 0.01104256 0.13665543] [0.40504079 0.48895744 0.63665543] [0.59495921 0.98895744 0.86334457] [0.87488172 0.49822176 0.50104823] [0.12511828 0.99822176 0.99895177] [0.12511828 0.50177824 0.49895177] [0.87488172 0.00177824 0.00104823] [0.6213519 0.50547287 0.19033187] [0.3786481 0.00547287 0.30966813] [0.3786481 0.49452713 0.80966813] [0.6213519 0.99452713 0.69033187] [0.75255554 0.77585732 0.62188823] [0.24744446 0.27585732 0.87811177] [0.24744446 0.22414268 0.37811177] [0.75255554 0.72414268 0.12188823] [0.82154957 0.97155429 0.57512605] [0.17845043 0.47155429 0.92487395] [0.17845043 0.02844571 0.42487395] [0.82154957 0.52844571 0.07512605] [0.19940226 0.99009151 0.73896333] [0.80059774 0.49009151 0.76103667] [0.80059774 0.00990849 0.26103667] [0.19940226 0.50990849 0.23896333] [0.1237862 0.80748427 0.57026226] [0.8762138 0.30748427 0.92973774] [0.8762138 0.19251573 0.42973774] [0.1237862 0.69251573 0.07026226] [0.38937053 0.80192336 0.8788373 ] [0.61062947 0.30192336 0.6211627 ] [0.61062947 0.19807664 0.1211627 ] [0.38937053 0.69807664 0.3788373 ] [0.71468924 0.75487815 0.36060792] [0.28531076 0.25487815 0.13939208] [0.28531076 0.24512185 0.63939208] [0.71468924 0.74512185 0.86060792] [0.07762247 0.76293137 0.76357552] [0.92237753 0.26293137 0.73642448] [0.92237753 0.23706863 0.23642448] [0.07762247 0.73706863 0.26357552]] cellpar = Cell([[9.011748766384034, 4.3554510104878885e-18, 0.9117206144076533], [9.21381230197585e-18, 7.476899318122324, 1.0778297914534493e-16], [-7.6452913787772125, 4.9037344350647403e-17, 4.955447644322493]]) forces = [[-1.61009460e-11 -6.63872975e-11 -4.29155329e-10] [ 1.61009460e-11 -6.63872975e-11 4.29155329e-10] [ 1.61009460e-11 6.63872975e-11 4.29155329e-10] [-1.61009460e-11 6.63872975e-11 -4.29155329e-10] [ 1.35631793e-09 2.87256707e-09 2.72290619e-09] [-1.35631793e-09 2.87256707e-09 -2.72290619e-09] [-1.35631793e-09 -2.87256707e-09 -2.72290619e-09] [ 1.35631793e-09 -2.87256707e-09 2.72290619e-09] [-2.99837840e-10 -9.54601791e-11 -2.43231764e-09] [ 2.99837840e-10 -9.54601791e-11 2.43231764e-09] [ 2.99837840e-10 9.54601791e-11 2.43231764e-09] [-2.99837840e-10 9.54601791e-11 -2.43231764e-09] [-4.70002861e-10 -1.55540682e-10 7.59944248e-11] [ 4.70002861e-10 -1.55540682e-10 -7.59944248e-11] [ 4.70002861e-10 1.55540682e-10 -7.59944248e-11] [-4.70002861e-10 1.55540682e-10 7.59944248e-11] [-2.88861405e-10 2.91681770e-10 -5.28516171e-10] [ 2.88861405e-10 2.91681770e-10 5.28516171e-10] [ 2.88861405e-10 -2.91681770e-10 5.28516171e-10] [-2.88861405e-10 -2.91681770e-10 -5.28516171e-10] [ 2.09998923e-10 -3.95338413e-10 4.80374829e-10] [-2.09998923e-10 -3.95338413e-10 -4.80374829e-10] [-2.09998923e-10 3.95338413e-10 -4.80374829e-10] [ 2.09998923e-10 3.95338413e-10 4.80374829e-10] [ 6.79005743e-11 -1.50760830e-09 -1.89671430e-10] [-6.79005743e-11 -1.50760830e-09 1.89671430e-10] [-6.79005743e-11 1.50760830e-09 1.89671430e-10] [ 6.79005743e-11 1.50760830e-09 -1.89671430e-10] [ 2.97140481e-10 -8.76553953e-10 -1.08438541e-09] [-2.97140481e-10 -8.76553953e-10 1.08438541e-09] [-2.97140481e-10 8.76553953e-10 1.08438541e-09] [ 2.97140481e-10 8.76553953e-10 -1.08438541e-09] [ 2.43952077e-10 -2.04593265e-10 5.35394701e-10] [-2.43952077e-10 -2.04593265e-10 -5.35394701e-10] [-2.43952077e-10 2.04593265e-10 -5.35394701e-10] [ 2.43952077e-10 2.04593265e-10 5.35394701e-10] [-7.41214399e-10 1.69224267e-10 1.52708100e-09] [ 7.41214399e-10 1.69224267e-10 -1.52708100e-09] [ 7.41214399e-10 -1.69224267e-10 -1.52708100e-09] [-7.41214399e-10 -1.69224267e-10 1.52708100e-09] [ 1.14396685e-09 3.85937388e-10 2.94325387e-10] [-1.14396685e-09 3.85937388e-10 -2.94325387e-10] [-1.14396685e-09 -3.85937388e-10 -2.94325387e-10] [ 1.14396685e-09 -3.85937388e-10 2.94325387e-10] [ 8.46447147e-10 -4.34149064e-10 -1.64276688e-10] [-8.46447147e-10 -4.34149064e-10 1.64276688e-10] [-8.46447147e-10 4.34149064e-10 1.64276688e-10] [ 8.46447147e-10 4.34149064e-10 -1.64276688e-10] [-1.45005963e-09 2.13915188e-10 -1.59840694e-09] [ 1.45005963e-09 2.13915188e-10 1.59840694e-09] [ 1.45005963e-09 -2.13915188e-10 1.59840694e-09] [-1.45005963e-09 -2.13915188e-10 -1.59840694e-09]] stress = [ 5.97155025e-11 -6.10752190e-11 4.53071407e-12 8.19155723e-30 -3.05734311e-11 -1.12960627e-28] energy per atom = -4.416342135675117 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0