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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== 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 16:01:53 -224.764404 18.7632 BFGS: 1 16:01:53 -228.637349 2.3499 BFGS: 2 16:01:53 -229.140829 1.2441 BFGS: 3 16:01:53 -229.565680 2.7559 BFGS: 4 16:01:54 -229.265692 5.7755 BFGS: 5 16:01:54 -229.793255 0.8670 BFGS: 6 16:01:54 -229.802425 1.0922 BFGS: 7 16:01:54 -229.868056 0.3040 BFGS: 8 16:01:54 -229.899775 0.2142 BFGS: 9 16:01:54 -229.916604 0.2239 BFGS: 10 16:01:54 -229.921591 0.0982 BFGS: 11 16:01:54 -229.923879 0.0617 BFGS: 12 16:01:55 -229.926428 0.1154 BFGS: 13 16:01:55 -229.929106 0.1330 BFGS: 14 16:01:56 -229.931768 0.0725 BFGS: 15 16:01:56 -229.934761 0.0875 BFGS: 16 16:01:57 -229.939208 0.1546 BFGS: 17 16:01:57 -229.945233 0.1772 BFGS: 18 16:01:58 -229.951606 0.1396 BFGS: 19 16:01:58 -229.957895 0.1145 BFGS: 20 16:01:59 -229.965835 0.2065 BFGS: 21 16:01:59 -229.976062 0.3223 BFGS: 22 16:02:00 -229.986137 0.2856 BFGS: 23 16:02:00 -229.992859 0.1192 BFGS: 24 16:02:01 -229.996918 0.0936 BFGS: 25 16:02:01 -230.001099 0.1393 BFGS: 26 16:02:02 -230.006837 0.1840 BFGS: 27 16:02:02 -230.014845 0.1542 BFGS: 28 16:02:03 -230.023388 0.1045 BFGS: 29 16:02:03 -230.029854 0.0973 BFGS: 30 16:02:04 -230.034519 0.0984 BFGS: 31 16:02:05 -230.035539 0.1154 BFGS: 32 16:02:05 -230.038055 0.0361 BFGS: 33 16:02:05 -230.038414 0.0259 BFGS: 34 16:02:06 -230.038650 0.0196 BFGS: 35 16:02:06 -230.038895 0.0217 BFGS: 36 16:02:06 -230.039161 0.0273 BFGS: 37 16:02:07 -230.039492 0.0289 BFGS: 38 16:02:07 -230.039972 0.0351 BFGS: 39 16:02:07 -230.040773 0.0479 BFGS: 40 16:02:08 -230.042132 0.0600 BFGS: 41 16:02:09 -230.044274 0.0776 BFGS: 42 16:02:09 -230.047175 0.0792 BFGS: 43 16:02:09 -230.050673 0.0688 BFGS: 44 16:02:10 -230.054753 0.0973 BFGS: 45 16:02:10 -230.059497 0.1142 BFGS: 46 16:02:11 -230.065039 0.1095 BFGS: 47 16:02:11 -230.071154 0.1037 BFGS: 48 16:02:12 -230.072887 0.1076 BFGS: 49 16:02:12 -230.076803 0.1063 BFGS: 50 16:02:13 -230.077884 0.0545 BFGS: 51 16:02:13 -230.078747 0.0430 BFGS: 52 16:02:14 -230.079410 0.0605 BFGS: 53 16:02:14 -230.081506 0.1298 BFGS: 54 16:02:15 -230.084368 0.1708 BFGS: 55 16:02:15 -230.088979 0.1808 BFGS: 56 16:02:16 -230.094711 0.1869 BFGS: 57 16:02:16 -230.101353 0.1308 BFGS: 58 16:02:16 -230.106255 0.1032 BFGS: 59 16:02:17 -230.111015 0.1226 BFGS: 60 16:02:18 -230.113373 0.0639 BFGS: 61 16:02:18 -230.115276 0.0813 BFGS: 62 16:02:18 -230.116910 0.0702 BFGS: 63 16:02:19 -230.118289 0.0775 BFGS: 64 16:02:20 -230.120327 0.0662 BFGS: 65 16:02:20 -230.121248 0.0468 BFGS: 66 16:02:21 -230.122069 0.0528 BFGS: 67 16:02:21 -230.123316 0.0798 BFGS: 68 16:02:23 -230.125592 0.1130 BFGS: 69 16:02:23 -230.129170 0.1749 BFGS: 70 16:02:25 -230.132440 0.1403 BFGS: 71 16:02:25 -230.137566 0.1934 BFGS: 72 16:02:26 -230.140423 0.0855 BFGS: 73 16:02:26 -230.146103 0.1132 BFGS: 74 16:02:27 -230.151800 0.1337 BFGS: 75 16:02:27 -230.160189 0.2274 BFGS: 76 16:02:28 -230.165614 0.1697 BFGS: 77 16:02:29 -230.173716 0.1496 BFGS: 78 16:02:29 -230.184050 0.1860 BFGS: 79 16:02:29 -230.190276 0.1699 BFGS: 80 16:02:30 -230.195680 0.2067 BFGS: 81 16:02:30 -230.199853 0.1036 BFGS: 82 16:02:31 -230.205321 0.1574 BFGS: 83 16:02:31 -230.210185 0.1460 BFGS: 84 16:02:32 -230.216450 0.0971 BFGS: 85 16:02:32 -230.221754 0.1031 BFGS: 86 16:02:33 -230.225546 0.1406 BFGS: 87 16:02:33 -230.228669 0.0832 BFGS: 88 16:02:34 -230.230596 0.0634 BFGS: 89 16:02:34 -230.231483 0.0517 BFGS: 90 16:02:35 -230.231946 0.0505 BFGS: 91 16:02:35 -230.232339 0.0412 BFGS: 92 16:02:36 -230.232707 0.0230 BFGS: 93 16:02:36 -230.233052 0.0252 BFGS: 94 16:02:37 -230.233297 0.0186 BFGS: 95 16:02:37 -230.233472 0.0174 BFGS: 96 16:02:38 -230.233627 0.0159 BFGS: 97 16:02:38 -230.233780 0.0168 BFGS: 98 16:02:39 -230.233903 0.0182 BFGS: 99 16:02:39 -230.233999 0.0210 BFGS: 100 16:02:39 -230.234112 0.0232 BFGS: 101 16:02:40 -230.234320 0.0244 BFGS: 102 16:02:40 -230.234724 0.0274 BFGS: 103 16:02:41 -230.235450 0.0354 BFGS: 104 16:02:42 -230.236587 0.0640 BFGS: 105 16:02:43 -230.238137 0.1037 BFGS: 106 16:02:43 -230.239844 0.1365 BFGS: 107 16:02:44 -230.241703 0.1586 BFGS: 108 16:02:45 -230.243675 0.1719 BFGS: 109 16:02:45 -230.245727 0.1785 BFGS: 110 16:02:46 -230.247827 0.1799 BFGS: 111 16:02:46 -230.249945 0.1773 BFGS: 112 16:02:47 -230.252051 0.1712 BFGS: 113 16:02:47 -230.254117 0.1622 BFGS: 114 16:02:48 -230.256117 0.1509 BFGS: 115 16:02:49 -230.258028 0.1376 BFGS: 116 16:02:50 -230.259850 0.1228 BFGS: 117 16:02:50 -230.261525 0.1153 BFGS: 118 16:02:51 -230.263062 0.1126 BFGS: 119 16:02:51 -230.264457 0.1091 BFGS: 120 16:02:52 -230.265708 0.1050 BFGS: 121 16:02:52 -230.266823 0.1001 BFGS: 122 16:02:53 -230.267809 0.0955 BFGS: 123 16:02:54 -230.268694 0.0889 BFGS: 124 16:02:55 -230.269463 0.0882 BFGS: 125 16:02:55 -230.270213 0.0696 BFGS: 126 16:02:56 -230.270759 0.0914 BFGS: 127 16:02:57 -230.271381 0.0772 BFGS: 128 16:02:58 -230.271910 0.0899 BFGS: 129 16:02:58 -230.272473 0.0778 BFGS: 130 16:02:59 -230.272972 0.0899 BFGS: 131 16:03:00 -230.273491 0.0882 BFGS: 132 16:03:00 -230.274006 0.0891 BFGS: 133 16:03:01 -230.274506 0.0952 BFGS: 134 16:03:02 -230.275063 0.0934 BFGS: 135 16:03:03 -230.275589 0.0953 BFGS: 136 16:03:04 -230.276161 0.0932 BFGS: 137 16:03:05 -230.276715 0.0936 BFGS: 138 16:03:05 -230.277312 0.0913 BFGS: 139 16:03:06 -230.277889 0.0910 BFGS: 140 16:03:06 -230.278518 0.0883 BFGS: 141 16:03:07 -230.279110 0.0878 BFGS: 142 16:03:07 -230.279756 0.0852 BFGS: 143 16:03:08 -230.280387 0.0830 BFGS: 144 16:03:09 -230.281046 0.0801 BFGS: 145 16:03:10 -230.281705 0.0770 BFGS: 146 16:03:10 -230.282380 0.0734 BFGS: 147 16:03:11 -230.283054 0.0700 BFGS: 148 16:03:12 -230.283740 0.0656 BFGS: 149 16:03:12 -230.284416 0.0623 BFGS: 150 16:03:13 -230.285114 0.0560 BFGS: 151 16:03:14 -230.285761 0.0559 BFGS: 152 16:03:15 -230.286411 0.0608 BFGS: 153 16:03:15 -230.287232 0.0617 BFGS: 154 16:03:16 -230.287770 0.0587 BFGS: 155 16:03:16 -230.288324 0.0578 BFGS: 156 16:03:17 -230.288827 0.0542 BFGS: 157 16:03:18 -230.289309 0.0502 BFGS: 158 16:03:18 -230.289760 0.0518 BFGS: 159 16:03:19 -230.290184 0.0437 BFGS: 160 16:03:19 -230.290620 0.0484 BFGS: 161 16:03:20 -230.291068 0.0457 BFGS: 162 16:03:20 -230.291596 0.0518 BFGS: 163 16:03:21 -230.292176 0.0490 BFGS: 164 16:03:21 -230.292928 0.0585 BFGS: 165 16:03:22 -230.293715 0.0557 BFGS: 166 16:03:23 -230.294755 0.0613 BFGS: 167 16:03:23 -230.295938 0.0622 BFGS: 168 16:03:24 -230.297412 0.0660 BFGS: 169 16:03:24 -230.299035 0.0694 BFGS: 170 16:03:26 -230.301030 0.0770 BFGS: 171 16:03:26 -230.302989 0.0817 BFGS: 172 16:03:27 -230.304799 0.0856 BFGS: 173 16:03:28 -230.307214 0.0960 BFGS: 174 16:03:28 -230.309586 0.1009 BFGS: 175 16:03:29 -230.312337 0.1078 BFGS: 176 16:03:30 -230.315236 0.1123 BFGS: 177 16:03:30 -230.318482 0.1181 BFGS: 178 16:03:31 -230.321900 0.1225 BFGS: 179 16:03:31 -230.325653 0.1328 BFGS: 180 16:03:32 -230.329563 0.1437 BFGS: 181 16:03:32 -230.333766 0.1568 BFGS: 182 16:03:33 -230.338119 0.1681 BFGS: 183 16:03:33 -230.342779 0.1833 BFGS: 184 16:03:34 -230.347562 0.1946 BFGS: 185 16:03:35 -230.352695 0.2127 BFGS: 186 16:03:35 -230.357895 0.2236 BFGS: 187 16:03:36 -230.363513 0.2449 BFGS: 188 16:03:36 -230.369156 0.2562 BFGS: 189 16:03:37 -230.375261 0.2789 BFGS: 190 16:03:37 -230.381409 0.2921 BFGS: 191 16:03:38 -230.388027 0.3150 BFGS: 192 16:03:39 -230.394728 0.3300 BFGS: 193 16:03:39 -230.401890 0.3531 BFGS: 194 16:03:40 -230.409200 0.3690 BFGS: 195 16:03:40 -230.416862 0.3913 BFGS: 196 16:03:41 -230.424893 0.4078 BFGS: 197 16:03:42 -230.432927 0.4267 BFGS: 198 16:03:43 -230.441793 0.4416 BFGS: 199 16:03:44 -230.450003 0.4541 BFGS: 200 16:03:44 -230.459733 0.4623 BFGS: 201 16:03:45 -230.467757 0.4639 BFGS: 202 16:03:46 -230.478049 0.4717 BFGS: 203 16:03:46 -230.485850 0.4677 BFGS: 204 16:03:47 -230.495162 0.4798 BFGS: 205 16:03:48 -230.503877 0.4317 BFGS: 206 16:03:49 -230.511119 0.4498 BFGS: 207 16:03:49 -230.520341 0.3904 BFGS: 208 16:03:50 -230.527102 0.3815 BFGS: 209 16:03:51 -230.534723 0.3469 BFGS: 210 16:03:52 -230.541005 0.3261 BFGS: 211 16:03:52 -230.547328 0.3045 BFGS: 212 16:03:53 -230.553171 0.2914 BFGS: 213 16:03:54 -230.558682 0.2803 BFGS: 214 16:03:54 -230.564296 0.2655 BFGS: 215 16:03:55 -230.569257 0.2595 BFGS: 216 16:03:56 -230.574730 0.2437 BFGS: 217 16:03:56 -230.579384 0.2405 BFGS: 218 16:03:57 -230.584661 0.2262 BFGS: 219 16:03:58 -230.589175 0.2234 BFGS: 220 16:03:58 -230.594219 0.2125 BFGS: 221 16:03:59 -230.598707 0.2080 BFGS: 222 16:04:00 -230.603507 0.2031 BFGS: 223 16:04:00 -230.608011 0.1991 BFGS: 224 16:04:01 -230.612619 0.2005 BFGS: 225 16:04:02 -230.617110 0.1931 BFGS: 226 16:04:03 -230.621572 0.1958 BFGS: 227 16:04:04 -230.626016 0.1865 BFGS: 228 16:04:04 -230.630344 0.1893 BFGS: 229 16:04:05 -230.634722 0.1791 BFGS: 230 16:04:06 -230.638891 0.1817 BFGS: 231 16:04:07 -230.643200 0.1701 BFGS: 232 16:04:08 -230.647110 0.1770 BFGS: 233 16:04:09 -230.651456 0.1602 BFGS: 234 16:04:10 -230.655098 0.1684 BFGS: 235 16:04:10 -230.659135 0.1585 BFGS: 236 16:04:11 -230.662777 0.1581 BFGS: 237 16:04:12 -230.666476 0.1549 BFGS: 238 16:04:13 -230.669995 0.1504 BFGS: 239 16:04:13 -230.673437 0.1483 BFGS: 240 16:04:14 -230.676723 0.1430 BFGS: 241 16:04:15 -230.679889 0.1396 BFGS: 242 16:04:15 -230.682900 0.1357 BFGS: 243 16:04:16 -230.685783 0.1290 BFGS: 244 16:04:16 -230.688496 0.1288 BFGS: 245 16:04:17 -230.691099 0.1170 BFGS: 246 16:04:18 -230.693507 0.1220 BFGS: 247 16:04:19 -230.695844 0.1043 BFGS: 248 16:04:19 -230.697962 0.1146 BFGS: 249 16:04:20 -230.700062 0.0940 BFGS: 250 16:04:21 -230.701944 0.1047 BFGS: 251 16:04:21 -230.703865 0.0875 BFGS: 252 16:04:22 -230.705632 0.0947 BFGS: 253 16:04:22 -230.707155 0.0973 BFGS: 254 16:04:23 -230.708969 0.0866 BFGS: 255 16:04:24 -230.710520 0.0890 BFGS: 256 16:04:25 -230.712236 0.0859 BFGS: 257 16:04:25 -230.713901 0.0864 BFGS: 258 16:04:26 -230.715679 0.0840 BFGS: 259 16:04:27 -230.717471 0.0873 BFGS: 260 16:04:27 -230.719411 0.0838 BFGS: 261 16:04:28 -230.721373 0.0885 BFGS: 262 16:04:29 -230.723504 0.0854 BFGS: 263 16:04:30 -230.725688 0.0895 BFGS: 264 16:04:30 -230.728035 0.0874 BFGS: 265 16:04:31 -230.730437 0.0976 BFGS: 266 16:04:32 -230.733022 0.1107 BFGS: 267 16:04:33 -230.735596 0.1215 BFGS: 268 16:04:33 -230.738437 0.1328 BFGS: 269 16:04:34 -230.741116 0.1472 BFGS: 270 16:04:34 -230.744164 0.1528 BFGS: 271 16:04:35 -230.747039 0.1700 BFGS: 272 16:04:36 -230.750252 0.1709 BFGS: 273 16:04:37 -230.753365 0.1866 BFGS: 274 16:04:38 -230.756740 0.1842 BFGS: 275 16:04:38 -230.760101 0.1946 BFGS: 276 16:04:39 -230.763559 0.1921 BFGS: 277 16:04:40 -230.767281 0.1909 BFGS: 278 16:04:41 -230.770501 0.1981 BFGS: 279 16:04:41 -230.774655 0.1836 BFGS: 280 16:04:42 -230.777902 0.1862 BFGS: 281 16:04:42 -230.781817 0.1763 BFGS: 282 16:04:43 -230.785843 0.1630 BFGS: 283 16:04:44 -230.789664 0.1590 BFGS: 284 16:04:44 -230.793532 0.1422 BFGS: 285 16:04:45 -230.797416 0.1325 BFGS: 286 16:04:46 -230.801254 0.1189 BFGS: 287 16:04:47 -230.805220 0.1135 BFGS: 288 16:04:48 -230.808958 0.1073 BFGS: 289 16:04:48 -230.813015 0.1024 BFGS: 290 16:04:49 -230.816546 0.0923 BFGS: 291 16:04:50 -230.820585 0.1055 BFGS: 292 16:04:51 -230.823975 0.0956 BFGS: 293 16:04:51 -230.827753 0.1024 BFGS: 294 16:04:52 -230.831062 0.1002 BFGS: 295 16:04:53 -230.834665 0.1105 BFGS: 296 16:04:54 -230.837832 0.1181 BFGS: 297 16:04:55 -230.841563 0.1535 BFGS: 298 16:04:56 -230.844625 0.1593 BFGS: 299 16:04:57 -230.849133 0.1923 BFGS: 300 16:04:58 -230.853868 0.1888 BFGS: 301 16:04:59 -230.860374 0.1724 BFGS: 302 16:05:00 -230.865155 0.1312 BFGS: 303 16:05:00 -230.868280 0.1158 BFGS: 304 16:05:01 -230.870881 0.0597 BFGS: 305 16:05:01 -230.873698 0.0676 BFGS: 306 16:05:02 -230.876540 0.0639 BFGS: 307 16:05:03 -230.880186 0.0745 BFGS: 308 16:05:04 -230.883255 0.0879 BFGS: 309 16:05:05 -230.886291 0.0677 BFGS: 310 16:05:06 -230.890327 0.1068 BFGS: 311 16:05:06 -230.892758 0.0876 BFGS: 312 16:05:07 -230.896653 0.0897 BFGS: 313 16:05:08 -230.899233 0.1033 BFGS: 314 16:05:08 -230.901987 0.1049 BFGS: 315 16:05:09 -230.905131 0.1216 BFGS: 316 16:05:09 -230.909234 0.0994 BFGS: 317 16:05:10 -230.911871 0.0939 BFGS: 318 16:05:11 -230.913760 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16:41:10 -231.228196 0.0000 BFGS: 3860 16:41:11 -231.228196 0.0000 BFGS: 3861 16:41:11 -231.228196 0.0000 BFGS: 3862 16:41:12 -231.228196 0.0000 BFGS: 3863 16:41:13 -231.228196 0.0000 BFGS: 3864 16:41:14 -231.228196 0.0000 BFGS: 3865 16:41:14 -231.228196 0.0000 BFGS: 3866 16:41:15 -231.228196 0.0000 BFGS: 3867 16:41:16 -231.228196 0.0000 BFGS: 3868 16:41:17 -231.228196 0.0000 BFGS: 3869 16:41:17 -231.228196 0.0000 BFGS: 3870 16:41:18 -231.228196 0.0000 BFGS: 3871 16:41:18 -231.228196 0.0000 BFGS: 3872 16:41:18 -231.228196 0.0000 BFGS: 3873 16:41:19 -231.228196 0.0000 BFGS: 3874 16:41:19 -231.228196 0.0000 BFGS: 3875 16:41:20 -231.228196 0.0000 BFGS: 3876 16:41:20 -231.228196 0.0000 BFGS: 3877 16:41:21 -231.228196 0.0000 BFGS: 3878 16:41:21 -231.228196 0.0000 BFGS: 3879 16:41:22 -231.228196 0.0000 BFGS: 3880 16:41:22 -231.228196 0.0000 BFGS: 3881 16:41:23 -231.228196 0.0000 BFGS: 3882 16:41:23 -231.228196 0.0000 BFGS: 3883 16:41:23 -231.228196 0.0000 BFGS: 3884 16:41:24 -231.228196 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16:41:39 -231.228196 0.0000 BFGS: 3911 16:41:40 -231.228196 0.0000 BFGS: 3912 16:41:40 -231.228196 0.0000 BFGS: 3913 16:41:41 -231.228196 0.0000 BFGS: 3914 16:41:41 -231.228196 0.0000 BFGS: 3915 16:41:42 -231.228196 0.0000 BFGS: 3916 16:41:43 -231.228196 0.0000 BFGS: 3917 16:41:43 -231.228196 0.0000 BFGS: 3918 16:41:44 -231.228196 0.0000 BFGS: 3919 16:41:44 -231.228196 0.0000 BFGS: 3920 16:41:44 -231.228196 0.0000 BFGS: 3921 16:41:45 -231.228196 0.0000 BFGS: 3922 16:41:45 -231.228196 0.0000 BFGS: 3923 16:41:46 -231.228196 0.0000 BFGS: 3924 16:41:46 -231.228196 0.0000 BFGS: 3925 16:41:46 -231.228196 0.0000 BFGS: 3926 16:41:47 -231.228196 0.0000 BFGS: 3927 16:41:47 -231.228196 0.0000 BFGS: 3928 16:41:48 -231.228196 0.0000 BFGS: 3929 16:41:48 -231.228196 0.0000 BFGS: 3930 16:41:49 -231.228196 0.0000 BFGS: 3931 16:41:49 -231.228196 0.0000 BFGS: 3932 16:41:50 -231.228196 0.0000 BFGS: 3933 16:41:50 -231.228196 0.0000 BFGS: 3934 16:41:51 -231.228196 0.0000 BFGS: 3935 16:41:51 -231.228196 0.0000 BFGS: 3936 16:41:52 -231.228196 0.0000 BFGS: 3937 16:41:52 -231.228196 0.0000 BFGS: 3938 16:41:53 -231.228196 0.0000 BFGS: 3939 16:41:54 -231.228196 0.0000 BFGS: 3940 16:41:54 -231.228196 0.0000 BFGS: 3941 16:41:55 -231.228196 0.0000 BFGS: 3942 16:41:55 -231.228196 0.0000 BFGS: 3943 16:41:56 -231.228196 0.0000 BFGS: 3944 16:41:57 -231.228196 0.0000 BFGS: 3945 16:41:57 -231.228196 0.0000 BFGS: 3946 16:41:58 -231.228196 0.0000 BFGS: 3947 16:41:58 -231.228196 0.0000 BFGS: 3948 16:41:58 -231.228196 0.0000 BFGS: 3949 16:41:59 -231.228196 0.0000 BFGS: 3950 16:42:00 -231.228196 0.0000 BFGS: 3951 16:42:00 -231.228196 0.0000 BFGS: 3952 16:42:00 -231.228196 0.0000 BFGS: 3953 16:42:01 -231.228196 0.0000 BFGS: 3954 16:42:01 -231.228196 0.0000 BFGS: 3955 16:42:02 -231.228196 0.0000 BFGS: 3956 16:42:02 -231.228196 0.0000 BFGS: 3957 16:42:03 -231.228196 0.0000 BFGS: 3958 16:42:03 -231.228196 0.0000 BFGS: 3959 16:42:04 -231.228196 0.0000 BFGS: 3960 16:42:05 -231.228196 0.0000 BFGS: 3961 16:42:05 -231.228196 0.0000 BFGS: 3962 16:42:06 -231.228196 0.0000 BFGS: 3963 16:42:06 -231.228196 0.0000 BFGS: 3964 16:42:07 -231.228196 0.0000 BFGS: 3965 16:42:07 -231.228196 0.0000 BFGS: 3966 16:42:08 -231.228196 0.0000 BFGS: 3967 16:42:08 -231.228196 0.0000 BFGS: 3968 16:42:09 -231.228196 0.0000 BFGS: 3969 16:42:09 -231.228196 0.0000 BFGS: 3970 16:42:10 -231.228196 0.0000 BFGS: 3971 16:42:10 -231.228196 0.0000 BFGS: 3972 16:42:11 -231.228196 0.0000 BFGS: 3973 16:42:11 -231.228196 0.0000 BFGS: 3974 16:42:12 -231.228196 0.0000 BFGS: 3975 16:42:12 -231.228196 0.0000 BFGS: 3976 16:42:13 -231.228196 0.0000 BFGS: 3977 16:42:13 -231.228196 0.0000 BFGS: 3978 16:42:14 -231.228196 0.0000 BFGS: 3979 16:42:14 -231.228196 0.0000 BFGS: 3980 16:42:15 -231.228196 0.0000 BFGS: 3981 16:42:15 -231.228196 0.0000 BFGS: 3982 16:42:16 -231.228196 0.0000 BFGS: 3983 16:42:16 -231.228196 0.0000 BFGS: 3984 16:42:17 -231.228196 0.0000 BFGS: 3985 16:42:18 -231.228196 0.0000 BFGS: 3986 16:42:18 -231.228196 0.0000 BFGS: 3987 16:42:19 -231.228196 0.0000 BFGS: 3988 16:42:20 -231.228196 0.0000 BFGS: 3989 16:42:21 -231.228196 0.0000 BFGS: 3990 16:42:21 -231.228196 0.0000 BFGS: 3991 16:42:22 -231.228196 0.0000 BFGS: 3992 16:42:22 -231.228196 0.0000 BFGS: 3993 16:42:23 -231.228196 0.0000 BFGS: 3994 16:42:23 -231.228196 0.0000 BFGS: 3995 16:42:24 -231.228196 0.0000 BFGS: 3996 16:42:24 -231.228196 0.0000 BFGS: 3997 16:42:25 -231.228196 0.0000 BFGS: 3998 16:42:25 -231.228196 0.0000 BFGS: 3999 16:42:25 -231.228196 0.0000 BFGS: 4000 16:42:25 -231.228196 0.0000 BFGS: 4001 16:42:26 -231.228196 0.0000 BFGS: 4002 16:42:26 -231.228196 0.0000 BFGS: 4003 16:42:26 -231.228196 0.0000 BFGS: 4004 16:42:27 -231.228196 0.0000 BFGS: 4005 16:42:28 -231.228196 0.0000 BFGS: 4006 16:42:28 -231.228196 0.0000 BFGS: 4007 16:42:29 -231.228196 0.0000 BFGS: 4008 16:42:29 -231.228196 0.0000 BFGS: 4009 16:42:30 -231.228196 0.0000 BFGS: 4010 16:42:30 -231.228196 0.0000 BFGS: 4011 16:42:31 -231.228196 0.0000 BFGS: 4012 16:42:31 -231.228196 0.0000 BFGS: 4013 16:42:32 -231.228196 0.0000 BFGS: 4014 16:42:33 -231.228196 0.0000 BFGS: 4015 16:42:34 -231.228196 0.0000 BFGS: 4016 16:42:35 -231.228196 0.0000 BFGS: 4017 16:42:36 -231.228196 0.0000 BFGS: 4018 16:42:37 -231.228196 0.0000 BFGS: 4019 16:42:38 -231.228196 0.0000 BFGS: 4020 16:42:38 -231.228196 0.0000 BFGS: 4021 16:42:39 -231.228196 0.0000 BFGS: 4022 16:42:39 -231.228196 0.0000 BFGS: 4023 16:42:40 -231.228196 0.0000 BFGS: 4024 16:42:41 -231.228196 0.0000 BFGS: 4025 16:42:42 -231.228196 0.0000 BFGS: 4026 16:42:42 -231.228196 0.0000 BFGS: 4027 16:42:43 -231.228196 0.0000 BFGS: 4028 16:42:44 -231.228196 0.0000 BFGS: 4029 16:42:44 -231.228196 0.0000 BFGS: 4030 16:42:45 -231.228196 0.0000 BFGS: 4031 16:42:46 -231.228196 0.0000 BFGS: 4032 16:42:46 -231.228196 0.0000 BFGS: 4033 16:42:47 -231.228196 0.0000 BFGS: 4034 16:42:47 -231.228196 0.0000 BFGS: 4035 16:42:48 -231.228196 0.0000 BFGS: 4036 16:42:48 -231.228196 0.0000 BFGS: 4037 16:42:49 -231.228196 0.0000 BFGS: 4038 16:42:49 -231.228196 0.0000 BFGS: 4039 16:42:50 -231.228196 0.0000 BFGS: 4040 16:42:50 -231.228196 0.0000 BFGS: 4041 16:42:51 -231.228196 0.0000 BFGS: 4042 16:42:52 -231.228196 0.0000 BFGS: 4043 16:42:53 -231.228196 0.0000 BFGS: 4044 16:42:53 -231.228196 0.0000 BFGS: 4045 16:42:54 -231.228196 0.0000 BFGS: 4046 16:42:55 -231.228196 0.0000 BFGS: 4047 16:42:56 -231.228196 0.0000 BFGS: 4048 16:42:56 -231.228196 0.0000 BFGS: 4049 16:42:56 -231.228196 0.0000 BFGS: 4050 16:42:57 -231.228196 0.0000 BFGS: 4051 16:42:58 -231.228196 0.0000 BFGS: 4052 16:42:59 -231.228196 0.0000 BFGS: 4053 16:42:59 -231.228196 0.0000 BFGS: 4054 16:42:59 -231.228196 0.0000 BFGS: 4055 16:43:00 -231.228196 0.0000 BFGS: 4056 16:43:00 -231.228196 0.0000 BFGS: 4057 16:43:01 -231.228196 0.0000 BFGS: 4058 16:43:01 -231.228196 0.0000 BFGS: 4059 16:43:02 -231.228196 0.0000 BFGS: 4060 16:43:03 -231.228196 0.0000 BFGS: 4061 16:43:03 -231.228196 0.0000 BFGS: 4062 16:43:04 -231.228196 0.0000 BFGS: 4063 16:43:04 -231.228196 0.0000 BFGS: 4064 16:43:05 -231.228196 0.0000 BFGS: 4065 16:43:05 -231.228196 0.0000 BFGS: 4066 16:43:06 -231.228196 0.0000 BFGS: 4067 16:43:06 -231.228196 0.0000 BFGS: 4068 16:43:07 -231.228196 0.0000 BFGS: 4069 16:43:07 -231.228196 0.0000 BFGS: 4070 16:43:07 -231.228196 0.0000 BFGS: 4071 16:43:08 -231.228196 0.0000 BFGS: 4072 16:43:08 -231.228196 0.0000 BFGS: 4073 16:43:09 -231.228196 0.0000 BFGS: 4074 16:43:09 -231.228196 0.0000 BFGS: 4075 16:43:10 -231.228196 0.0000 BFGS: 4076 16:43:11 -231.228196 0.0000 BFGS: 4077 16:43:11 -231.228196 0.0000 BFGS: 4078 16:43:11 -231.228196 0.0000 BFGS: 4079 16:43:12 -231.228196 0.0000 BFGS: 4080 16:43:13 -231.228196 0.0000 BFGS: 4081 16:43:13 -231.228196 0.0000 BFGS: 4082 16:43:13 -231.228196 0.0000 BFGS: 4083 16:43:13 -231.228196 0.0000 BFGS: 4084 16:43:14 -231.228196 0.0000 BFGS: 4085 16:43:15 -231.228196 0.0000 BFGS: 4086 16:43:15 -231.228196 0.0000 BFGS: 4087 16:43:15 -231.228196 0.0000 BFGS: 4088 16:43:16 -231.228196 0.0000 BFGS: 4089 16:43:16 -231.228196 0.0000 BFGS: 4090 16:43:17 -231.228196 0.0000 BFGS: 4091 16:43:17 -231.228196 0.0000 BFGS: 4092 16:43:18 -231.228196 0.0000 BFGS: 4093 16:43:18 -231.228196 0.0000 BFGS: 4094 16:43:18 -231.228196 0.0000 BFGS: 4095 16:43:19 -231.228196 0.0000 BFGS: 4096 16:43:19 -231.228196 0.0000 BFGS: 4097 16:43:20 -231.228196 0.0000 BFGS: 4098 16:43:20 -231.228196 0.0000 BFGS: 4099 16:43:20 -231.228196 0.0000 BFGS: 4100 16:43:21 -231.228196 0.0000 BFGS: 4101 16:43:22 -231.228196 0.0000 BFGS: 4102 16:43:23 -231.228196 0.0000 BFGS: 4103 16:43:23 -231.228196 0.0000 BFGS: 4104 16:43:23 -231.228196 0.0000 BFGS: 4105 16:43:24 -231.228196 0.0000 BFGS: 4106 16:43:25 -231.228196 0.0000 BFGS: 4107 16:43:25 -231.228196 0.0000 BFGS: 4108 16:43:26 -231.228196 0.0000 BFGS: 4109 16:43:26 -231.228196 0.0000 BFGS: 4110 16:43:27 -231.228196 0.0000 BFGS: 4111 16:43:27 -231.228196 0.0000 BFGS: 4112 16:43:27 -231.228196 0.0000 BFGS: 4113 16:43:28 -231.228196 0.0000 BFGS: 4114 16:43:28 -231.228196 0.0000 BFGS: 4115 16:43:29 -231.228196 0.0000 BFGS: 4116 16:43:29 -231.228196 0.0000 BFGS: 4117 16:43:30 -231.228196 0.0000 BFGS: 4118 16:43:30 -231.228196 0.0000 BFGS: 4119 16:43:30 -231.228196 0.0000 BFGS: 4120 16:43:31 -231.228196 0.0000 BFGS: 4121 16:43:31 -231.228196 0.0000 BFGS: 4122 16:43:32 -231.228196 0.0000 BFGS: 4123 16:43:32 -231.228196 0.0000 BFGS: 4124 16:43:33 -231.228196 0.0000 BFGS: 4125 16:43:33 -231.228196 0.0000 BFGS: 4126 16:43:34 -231.228196 0.0000 BFGS: 4127 16:43:35 -231.228196 0.0000 BFGS: 4128 16:43:35 -231.228196 0.0000 BFGS: 4129 16:43:36 -231.228196 0.0000 BFGS: 4130 16:43:37 -231.228196 0.0000 BFGS: 4131 16:43:37 -231.228196 0.0000 BFGS: 4132 16:43:37 -231.228196 0.0000 BFGS: 4133 16:43:38 -231.228196 0.0000 BFGS: 4134 16:43:38 -231.228196 0.0000 BFGS: 4135 16:43:39 -231.228196 0.0000 BFGS: 4136 16:43:39 -231.228196 0.0000 BFGS: 4137 16:43:40 -231.228196 0.0000 BFGS: 4138 16:43:40 -231.228196 0.0000 BFGS: 4139 16:43:41 -231.228196 0.0000 BFGS: 4140 16:43:41 -231.228196 0.0000 BFGS: 4141 16:43:42 -231.228196 0.0000 BFGS: 4142 16:43:42 -231.228196 0.0000 BFGS: 4143 16:43:43 -231.228196 0.0000 BFGS: 4144 16:43:44 -231.228196 0.0000 BFGS: 4145 16:43:44 -231.228196 0.0000 BFGS: 4146 16:43:44 -231.228196 0.0000 BFGS: 4147 16:43:45 -231.228196 0.0000 BFGS: 4148 16:43:46 -231.228196 0.0000 BFGS: 4149 16:43:46 -231.228196 0.0000 BFGS: 4150 16:43:46 -231.228196 0.0000 BFGS: 4151 16:43:47 -231.228196 0.0000 BFGS: 4152 16:43:47 -231.228196 0.0000 BFGS: 4153 16:43:47 -231.228196 0.0000 BFGS: 4154 16:43:48 -231.228196 0.0000 BFGS: 4155 16:43:49 -231.228196 0.0000 BFGS: 4156 16:43:49 -231.228196 0.0000 BFGS: 4157 16:43:50 -231.228196 0.0000 BFGS: 4158 16:43:50 -231.228196 0.0000 BFGS: 4159 16:43:51 -231.228196 0.0000 BFGS: 4160 16:43:51 -231.228196 0.0000 BFGS: 4161 16:43:52 -231.228196 0.0000 BFGS: 4162 16:43:52 -231.228196 0.0000 BFGS: 4163 16:43:53 -231.228196 0.0000 BFGS: 4164 16:43:53 -231.228196 0.0000 BFGS: 4165 16:43:54 -231.228196 0.0000 BFGS: 4166 16:43:54 -231.228196 0.0000 BFGS: 4167 16:43:54 -231.228196 0.0000 BFGS: 4168 16:43:55 -231.228196 0.0000 BFGS: 4169 16:43:55 -231.228196 0.0000 BFGS: 4170 16:43:56 -231.228196 0.0000 BFGS: 4171 16:43:56 -231.228196 0.0000 BFGS: 4172 16:43:57 -231.228196 0.0000 BFGS: 4173 16:43:57 -231.228196 0.0000 BFGS: 4174 16:43:58 -231.228196 0.0000 BFGS: 4175 16:43:58 -231.228196 0.0000 BFGS: 4176 16:43:59 -231.228196 0.0000 BFGS: 4177 16:43:59 -231.228196 0.0000 BFGS: 4178 16:44:00 -231.228196 0.0000 BFGS: 4179 16:44:00 -231.228196 0.0000 Minimization converged after 4179 steps. Maximum force component: 1.2284383292418048e-08 eV/Angstrom Maximum stress component: 2.471766951330908e-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 = [[6.99440080e-01 5.61612713e-01 3.52977376e-01] [3.00559920e-01 6.16127125e-02 1.47022624e-01] [3.00559920e-01 4.38387287e-01 6.47022624e-01] [6.99440080e-01 9.38387287e-01 8.52977376e-01] [8.34966588e-01 8.23026981e-01 5.84146171e-01] [1.65033412e-01 3.23026981e-01 9.15853829e-01] [1.65033412e-01 1.76973019e-01 4.15853829e-01] [8.34966588e-01 6.76973019e-01 8.41461711e-02] [2.00425629e-01 8.40908469e-01 7.34000440e-01] [7.99574371e-01 3.40908469e-01 7.65999560e-01] [7.99574371e-01 1.59091531e-01 2.65999560e-01] [2.00425629e-01 6.59091531e-01 2.34000440e-01] [5.95863361e-01 5.14890533e-01 3.65681147e-01] [4.04136639e-01 1.48905328e-02 1.34318853e-01] [4.04136639e-01 4.85109467e-01 6.34318853e-01] [5.95863361e-01 9.85109467e-01 8.65681147e-01] [8.70941658e-01 5.00061074e-01 4.97539607e-01] [1.29058342e-01 6.10735935e-05 2.46039334e-03] [1.29058342e-01 4.99938926e-01 5.02460393e-01] [8.70941658e-01 9.99938926e-01 9.97539607e-01] [6.19705789e-01 5.09825934e-01 1.92226410e-01] [3.80294211e-01 9.82593350e-03 3.07773590e-01] [3.80294211e-01 4.90174066e-01 8.07773590e-01] [6.19705789e-01 9.90174066e-01 6.92226410e-01] [7.55635699e-01 7.73907162e-01 6.23352939e-01] [2.44364301e-01 2.73907162e-01 8.76647061e-01] [2.44364301e-01 2.26092838e-01 3.76647061e-01] [7.55635699e-01 7.26092838e-01 1.23352939e-01] [8.24873222e-01 9.67544155e-01 5.77814207e-01] [1.75126778e-01 4.67544155e-01 9.22185793e-01] [1.75126778e-01 3.24558453e-02 4.22185793e-01] [8.24873222e-01 5.32455845e-01 7.78142069e-02] [1.97674686e-01 9.85611702e-01 7.37909466e-01] [8.02325314e-01 4.85611702e-01 7.62090534e-01] [8.02325314e-01 1.43882983e-02 2.62090534e-01] [1.97674686e-01 5.14388298e-01 2.37909466e-01] [1.19731005e-01 8.06987444e-01 5.67530184e-01] [8.80268995e-01 3.06987444e-01 9.32469816e-01] [8.80268995e-01 1.93012556e-01 4.32469816e-01] [1.19731005e-01 6.93012556e-01 6.75301842e-02] [3.82336024e-01 7.98192191e-01 8.70546253e-01] [6.17663976e-01 2.98192191e-01 6.29453747e-01] [6.17663976e-01 2.01807809e-01 1.29453747e-01] [3.82336024e-01 7.01807809e-01 3.70546253e-01] [7.16620244e-01 7.54691498e-01 3.63965903e-01] [2.83379756e-01 2.54691498e-01 1.36034097e-01] [2.83379756e-01 2.45308502e-01 6.36034097e-01] [7.16620244e-01 7.45308502e-01 8.63965903e-01] [7.54262860e-02 7.60689735e-01 7.59734147e-01] [9.24573714e-01 2.60689735e-01 7.40265853e-01] [9.24573714e-01 2.39310265e-01 2.40265853e-01] [7.54262860e-02 7.39310265e-01 2.59734147e-01]] cellpar = Cell([[9.074364184576178, -6.894817752494914e-18, 0.9554501877954044], [-1.1706169602513648e-17, 7.567658226385536, -1.3825281427743685e-16], [-7.713336912274252, -6.622839939731347e-17, 5.01830580654853]]) forces = [[ 2.27044260e-09 1.22843833e-08 1.45171087e-09] [-2.27044260e-09 1.22843833e-08 -1.45171087e-09] [-2.27044260e-09 -1.22843833e-08 -1.45171087e-09] [ 2.27044260e-09 -1.22843833e-08 1.45171087e-09] [-4.07200152e-09 -1.19086402e-08 3.22792567e-09] [ 4.07200152e-09 -1.19086402e-08 -3.22792567e-09] [ 4.07200152e-09 1.19086402e-08 -3.22792567e-09] [-4.07200152e-09 1.19086402e-08 3.22792567e-09] [ 3.01474571e-09 -1.07445177e-10 4.51634796e-09] [-3.01474571e-09 -1.07445177e-10 -4.51634796e-09] [-3.01474571e-09 1.07445177e-10 -4.51634796e-09] [ 3.01474571e-09 1.07445177e-10 4.51634796e-09] [-3.31700912e-09 -2.61060975e-09 1.70701257e-10] [ 3.31700912e-09 -2.61060975e-09 -1.70701257e-10] [ 3.31700912e-09 2.61060975e-09 -1.70701257e-10] [-3.31700912e-09 2.61060975e-09 1.70701257e-10] [-1.37971292e-09 5.14986898e-10 1.25501194e-10] [ 1.37971292e-09 5.14986898e-10 -1.25501194e-10] [ 1.37971292e-09 -5.14986898e-10 -1.25501194e-10] [-1.37971292e-09 -5.14986898e-10 1.25501194e-10] [ 5.26159823e-10 -2.83622824e-09 -2.23866827e-09] [-5.26159823e-10 -2.83622824e-09 2.23866827e-09] [-5.26159823e-10 2.83622824e-09 2.23866827e-09] [ 5.26159823e-10 2.83622824e-09 -2.23866827e-09] [-8.59275862e-10 2.88625540e-09 -1.58184362e-09] [ 8.59275862e-10 2.88625540e-09 1.58184362e-09] [ 8.59275862e-10 -2.88625540e-09 1.58184362e-09] [-8.59275862e-10 -2.88625540e-09 -1.58184362e-09] [ 3.15866057e-09 1.46845730e-09 1.16593721e-09] [-3.15866057e-09 1.46845730e-09 -1.16593721e-09] [-3.15866057e-09 -1.46845730e-09 -1.16593721e-09] [ 3.15866057e-09 -1.46845730e-09 1.16593721e-09] [-6.59868692e-10 7.86299821e-10 -1.21120484e-09] [ 6.59868692e-10 7.86299821e-10 1.21120484e-09] [ 6.59868692e-10 -7.86299821e-10 1.21120484e-09] [-6.59868692e-10 -7.86299821e-10 -1.21120484e-09] [ 2.73254323e-09 1.30554317e-09 -1.93239430e-09] [-2.73254323e-09 1.30554317e-09 1.93239430e-09] [-2.73254323e-09 -1.30554317e-09 1.93239430e-09] [ 2.73254323e-09 -1.30554317e-09 -1.93239430e-09] [-7.44117780e-09 -1.42399870e-09 -1.99768879e-09] [ 7.44117780e-09 -1.42399870e-09 1.99768879e-09] [ 7.44117780e-09 1.42399870e-09 1.99768879e-09] [-7.44117780e-09 1.42399870e-09 -1.99768879e-09] [-2.97754430e-10 -1.56671928e-09 1.21248408e-09] [ 2.97754430e-10 -1.56671928e-09 -1.21248408e-09] [ 2.97754430e-10 1.56671928e-09 -1.21248408e-09] [-2.97754430e-10 1.56671928e-09 1.21248408e-09] [ 2.52637883e-09 1.53652700e-09 1.67843132e-10] [-2.52637883e-09 1.53652700e-09 -1.67843132e-10] [-2.52637883e-09 -1.53652700e-09 -1.67843132e-10] [ 2.52637883e-09 -1.53652700e-09 1.67843132e-10]] stress = [-2.24982303e-10 2.47176695e-10 4.20347359e-11 6.47715435e-29 1.43359151e-10 -5.51170230e-28] energy per atom = -4.405244436280858 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0