element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:03:36 -1417.248590 9.4898 BFGS: 1 16:03:37 -1446.930888 11.5489 BFGS: 2 16:03:37 -1458.317559 6.8585 BFGS: 3 16:03:39 -1462.110790 5.9257 BFGS: 4 16:03:41 -1465.227909 6.6958 BFGS: 5 16:03:42 -1471.896222 4.9576 BFGS: 6 16:03:43 -1454.633212 10.2137 BFGS: 7 16:03:45 -1469.612942 4.3374 BFGS: 8 16:03:45 -1454.744098 13.4800 BFGS: 9 16:03:46 -1472.173973 5.3053 BFGS: 10 16:03:46 -1463.845690 11.2074 BFGS: 11 16:03:47 -1470.703583 7.7067 BFGS: 12 16:03:48 -1464.175656 7.6042 BFGS: 13 16:03:49 -1474.413874 2.2718 BFGS: 14 16:03:50 -1473.903879 3.6209 BFGS: 15 16:03:52 -1474.844042 2.5593 BFGS: 16 16:03:54 -1474.116358 4.0490 BFGS: 17 16:03:56 -1475.134970 0.6805 BFGS: 18 16:03:58 -1475.182067 0.9095 BFGS: 19 16:03:59 -1475.262691 0.9090 BFGS: 20 16:04:01 -1475.120192 3.1889 BFGS: 21 16:04:04 -1475.396477 0.7442 BFGS: 22 16:04:06 -1475.423802 0.6066 BFGS: 23 16:04:08 -1475.468197 0.3283 BFGS: 24 16:04:10 -1475.486779 0.2236 BFGS: 25 16:04:12 -1475.500201 0.2593 BFGS: 26 16:04:14 -1475.519882 0.3424 BFGS: 27 16:04:16 -1475.533928 0.2784 BFGS: 28 16:04:17 -1475.542401 0.2749 BFGS: 29 16:04:19 -1475.554434 0.2462 BFGS: 30 16:04:21 -1475.574400 0.2219 BFGS: 31 16:04:24 -1475.593713 0.2157 BFGS: 32 16:04:26 -1475.614046 0.2155 BFGS: 33 16:04:27 -1475.635330 0.2170 BFGS: 34 16:04:30 -1475.657338 0.2164 BFGS: 35 16:04:32 -1475.679876 0.2155 BFGS: 36 16:04:34 -1475.702746 0.2127 BFGS: 37 16:04:36 -1475.725797 0.2093 BFGS: 38 16:04:38 -1475.748874 0.2048 BFGS: 39 16:04:40 -1475.771848 0.1997 BFGS: 40 16:04:41 -1475.794591 0.1938 BFGS: 41 16:04:43 -1475.816997 0.1875 BFGS: 42 16:04:44 -1475.838962 0.1807 BFGS: 43 16:04:46 -1475.860401 0.1766 BFGS: 44 16:04:47 -1475.881235 0.1718 BFGS: 45 16:04:49 -1475.901397 0.1664 BFGS: 46 16:04:51 -1475.920831 0.1604 BFGS: 47 16:04:54 -1475.939487 0.1539 BFGS: 48 16:04:55 -1475.957167 0.1472 BFGS: 49 16:04:57 -1475.973849 0.1385 BFGS: 50 16:04:59 -1475.989750 0.1309 BFGS: 51 16:05:01 -1476.004691 0.1225 BFGS: 52 16:05:02 -1476.018463 0.1146 BFGS: 53 16:05:04 -1476.031738 0.1063 BFGS: 54 16:05:05 -1476.043757 0.0968 BFGS: 55 16:05:07 -1476.054653 0.0970 BFGS: 56 16:05:09 -1476.064469 0.0976 BFGS: 57 16:05:10 -1476.073235 0.0979 BFGS: 58 16:05:12 -1476.080961 0.0983 BFGS: 59 16:05:14 -1476.087655 0.0987 BFGS: 60 16:05:16 -1476.093320 0.0991 BFGS: 61 16:05:17 -1476.097959 0.0995 BFGS: 62 16:05:19 -1476.101578 0.0999 BFGS: 63 16:05:21 -1476.104190 0.1002 BFGS: 64 16:05:22 -1476.105823 0.1004 BFGS: 65 16:05:24 -1476.106567 0.1002 BFGS: 66 16:05:25 -1476.106835 0.0999 BFGS: 67 16:05:27 -1476.108933 0.0991 BFGS: 68 16:05:28 -1476.111508 0.1008 BFGS: 69 16:05:30 -1476.114714 0.1019 BFGS: 70 16:05:31 -1476.118338 0.1054 BFGS: 71 16:05:32 -1476.121991 0.1077 BFGS: 72 16:05:34 -1476.125590 0.1118 BFGS: 73 16:05:35 -1476.129222 0.1142 BFGS: 74 16:05:36 -1476.132983 0.1167 BFGS: 75 16:05:38 -1476.136873 0.1183 BFGS: 76 16:05:39 -1476.140886 0.1197 BFGS: 77 16:05:40 -1476.145004 0.1208 BFGS: 78 16:05:42 -1476.149212 0.1217 BFGS: 79 16:05:43 -1476.153497 0.1224 BFGS: 80 16:05:45 -1476.157848 0.1230 BFGS: 81 16:05:46 -1476.162257 0.1234 BFGS: 82 16:05:48 -1476.166715 0.1239 BFGS: 83 16:05:50 -1476.171218 0.1242 BFGS: 84 16:05:51 -1476.175759 0.1245 BFGS: 85 16:05:53 -1476.180335 0.1248 BFGS: 86 16:05:54 -1476.184942 0.1250 BFGS: 87 16:05:55 -1476.189576 0.1252 BFGS: 88 16:05:56 -1476.194236 0.1253 BFGS: 89 16:05:58 -1476.198918 0.1254 BFGS: 90 16:06:00 -1476.203622 0.1255 BFGS: 91 16:06:03 -1476.208344 0.1256 BFGS: 92 16:06:05 -1476.213083 0.1257 BFGS: 93 16:06:06 -1476.217838 0.1257 BFGS: 94 16:06:08 -1476.222608 0.1257 BFGS: 95 16:06:10 -1476.227391 0.1257 BFGS: 96 16:06:11 -1476.232187 0.1256 BFGS: 97 16:06:12 -1476.236994 0.1256 BFGS: 98 16:06:14 -1476.241812 0.1255 BFGS: 99 16:06:15 -1476.246640 0.1254 BFGS: 100 16:06:17 -1476.251476 0.1253 BFGS: 101 16:06:19 -1476.256322 0.1252 BFGS: 102 16:06:21 -1476.261175 0.1251 BFGS: 103 16:06:23 -1476.266036 0.1250 BFGS: 104 16:06:25 -1476.270903 0.1248 BFGS: 105 16:06:26 -1476.275777 0.1246 BFGS: 106 16:06:28 -1476.280657 0.1245 BFGS: 107 16:06:30 -1476.285543 0.1243 BFGS: 108 16:06:32 -1476.290433 0.1241 BFGS: 109 16:06:34 -1476.295329 0.1239 BFGS: 110 16:06:36 -1476.300229 0.1236 BFGS: 111 16:06:38 -1476.305134 0.1234 BFGS: 112 16:06:40 -1476.310043 0.1231 BFGS: 113 16:06:41 -1476.314955 0.1229 BFGS: 114 16:06:43 -1476.319871 0.1226 BFGS: 115 16:06:45 -1476.324790 0.1223 BFGS: 116 16:06:47 -1476.329713 0.1220 BFGS: 117 16:06:48 -1476.334639 0.1217 BFGS: 118 16:06:50 -1476.339567 0.1214 BFGS: 119 16:06:52 -1476.344498 0.1211 BFGS: 120 16:06:53 -1476.349432 0.1208 BFGS: 121 16:06:54 -1476.354368 0.1204 BFGS: 122 16:06:55 -1476.359306 0.1201 BFGS: 123 16:06:57 -1476.364246 0.1197 BFGS: 124 16:06:58 -1476.369188 0.1194 BFGS: 125 16:06:59 -1476.374133 0.1190 BFGS: 126 16:07:00 -1476.379078 0.1187 BFGS: 127 16:07:02 -1476.384026 0.1183 BFGS: 128 16:07:03 -1476.388975 0.1179 BFGS: 129 16:07:04 -1476.393926 0.1175 BFGS: 130 16:07:05 -1476.398877 0.1171 BFGS: 131 16:07:07 -1476.403830 0.1167 BFGS: 132 16:07:08 -1476.408784 0.1163 BFGS: 133 16:07:10 -1476.413740 0.1159 BFGS: 134 16:07:11 -1476.418696 0.1155 BFGS: 135 16:07:13 -1476.423652 0.1150 BFGS: 136 16:07:14 -1476.428610 0.1146 BFGS: 137 16:07:15 -1476.433568 0.1142 BFGS: 138 16:07:16 -1476.438527 0.1137 BFGS: 139 16:07:17 -1476.443487 0.1133 BFGS: 140 16:07:18 -1476.448446 0.1128 BFGS: 141 16:07:20 -1476.453406 0.1124 BFGS: 142 16:07:21 -1476.458367 0.1119 BFGS: 143 16:07:23 -1476.463327 0.1115 BFGS: 144 16:07:25 -1476.468288 0.1110 BFGS: 145 16:07:26 -1476.473248 0.1105 BFGS: 146 16:07:28 -1476.478209 0.1100 BFGS: 147 16:07:29 -1476.483169 0.1095 BFGS: 148 16:07:30 -1476.488129 0.1090 BFGS: 149 16:07:31 -1476.493088 0.1086 BFGS: 150 16:07:32 -1476.498047 0.1080 BFGS: 151 16:07:34 -1476.503006 0.1075 BFGS: 152 16:07:35 -1476.507964 0.1070 BFGS: 153 16:07:36 -1476.512921 0.1065 BFGS: 154 16:07:38 -1476.517878 0.1060 BFGS: 155 16:07:39 -1476.522834 0.1055 BFGS: 156 16:07:41 -1476.527789 0.1049 BFGS: 157 16:07:42 -1476.532742 0.1044 BFGS: 158 16:07:44 -1476.537695 0.1039 BFGS: 159 16:07:45 -1476.542647 0.1033 BFGS: 160 16:07:47 -1476.547597 0.1028 BFGS: 161 16:07:49 -1476.552546 0.1022 BFGS: 162 16:07:50 -1476.557494 0.1017 BFGS: 163 16:07:51 -1476.562440 0.1011 BFGS: 164 16:07:52 -1476.567385 0.1006 BFGS: 165 16:07:54 -1476.572328 0.1006 BFGS: 166 16:07:56 -1476.577269 0.1012 BFGS: 167 16:07:57 -1476.582209 0.1019 BFGS: 168 16:07:59 -1476.587147 0.1025 BFGS: 169 16:08:01 -1476.592082 0.1032 BFGS: 170 16:08:03 -1476.597016 0.1038 BFGS: 171 16:08:04 -1476.601948 0.1044 BFGS: 172 16:08:06 -1476.606877 0.1051 BFGS: 173 16:08:08 -1476.611804 0.1057 BFGS: 174 16:08:10 -1476.616729 0.1064 BFGS: 175 16:08:12 -1476.621651 0.1070 BFGS: 176 16:08:13 -1476.626571 0.1077 BFGS: 177 16:08:15 -1476.631488 0.1083 BFGS: 178 16:08:16 -1476.636402 0.1090 BFGS: 179 16:08:18 -1476.641314 0.1096 BFGS: 180 16:08:20 -1476.646223 0.1103 BFGS: 181 16:08:20 -1476.651129 0.1109 BFGS: 182 16:08:23 -1476.656031 0.1116 BFGS: 183 16:08:25 -1476.660931 0.1122 BFGS: 184 16:08:26 -1476.665828 0.1129 BFGS: 185 16:08:27 -1476.670721 0.1135 BFGS: 186 16:08:29 -1476.675611 0.1142 BFGS: 187 16:08:31 -1476.680497 0.1148 BFGS: 188 16:08:33 -1476.685380 0.1155 BFGS: 189 16:08:34 -1476.690260 0.1161 BFGS: 190 16:08:36 -1476.695135 0.1168 BFGS: 191 16:08:37 -1476.700007 0.1174 BFGS: 192 16:08:39 -1476.704875 0.1181 BFGS: 193 16:08:40 -1476.709740 0.1188 BFGS: 194 16:08:42 -1476.714600 0.1194 BFGS: 195 16:08:43 -1476.719456 0.1201 BFGS: 196 16:08:44 -1476.724307 0.1207 BFGS: 197 16:08:45 -1476.729155 0.1214 BFGS: 198 16:08:46 -1476.733998 0.1220 BFGS: 199 16:08:48 -1476.738837 0.1228 BFGS: 200 16:08:49 -1476.743671 0.1235 BFGS: 201 16:08:50 -1476.748500 0.1242 BFGS: 202 16:08:52 -1476.753325 0.1250 BFGS: 203 16:08:53 -1476.758145 0.1257 BFGS: 204 16:08:54 -1476.762960 0.1265 BFGS: 205 16:08:55 -1476.767770 0.1272 BFGS: 206 16:08:57 -1476.772575 0.1279 BFGS: 207 16:08:59 -1476.777375 0.1287 BFGS: 208 16:09:00 -1476.782170 0.1294 BFGS: 209 16:09:02 -1476.786959 0.1301 BFGS: 210 16:09:03 -1476.791743 0.1309 BFGS: 211 16:09:04 -1476.796522 0.1316 BFGS: 212 16:09:05 -1476.801295 0.1323 BFGS: 213 16:09:06 -1476.806062 0.1331 BFGS: 214 16:09:07 -1476.810824 0.1338 BFGS: 215 16:09:09 -1476.815579 0.1345 BFGS: 216 16:09:10 -1476.820329 0.1353 BFGS: 217 16:09:11 -1476.825073 0.1360 BFGS: 218 16:09:12 -1476.829810 0.1367 BFGS: 219 16:09:13 -1476.834542 0.1374 BFGS: 220 16:09:15 -1476.839267 0.1382 BFGS: 221 16:09:16 -1476.843985 0.1389 BFGS: 222 16:09:17 -1476.848698 0.1396 BFGS: 223 16:09:19 -1476.853403 0.1403 BFGS: 224 16:09:20 -1476.858102 0.1411 BFGS: 225 16:09:22 -1476.862795 0.1418 BFGS: 226 16:09:23 -1476.867480 0.1425 BFGS: 227 16:09:24 -1476.872159 0.1432 BFGS: 228 16:09:26 -1476.876831 0.1440 BFGS: 229 16:09:27 -1476.881495 0.1447 BFGS: 230 16:09:29 -1476.886153 0.1454 BFGS: 231 16:09:30 -1476.890803 0.1461 BFGS: 232 16:09:31 -1476.895446 0.1468 BFGS: 233 16:09:32 -1476.900081 0.1475 BFGS: 234 16:09:33 -1476.904709 0.1483 BFGS: 235 16:09:34 -1476.909329 0.1490 BFGS: 236 16:09:35 -1476.913941 0.1497 BFGS: 237 16:09:36 -1476.918546 0.1504 BFGS: 238 16:09:37 -1476.923143 0.1511 BFGS: 239 16:09:38 -1476.927732 0.1518 BFGS: 240 16:09:39 -1476.932313 0.1525 BFGS: 241 16:09:40 -1476.936885 0.1532 BFGS: 242 16:09:41 -1476.941450 0.1539 BFGS: 243 16:09:42 -1476.946006 0.1546 BFGS: 244 16:09:43 -1476.950554 0.1553 BFGS: 245 16:09:44 -1476.955093 0.1560 BFGS: 246 16:09:46 -1476.959623 0.1567 BFGS: 247 16:09:47 -1476.964145 0.1574 BFGS: 248 16:09:47 -1476.968658 0.1581 BFGS: 249 16:09:48 -1476.973163 0.1588 BFGS: 250 16:09:48 -1476.977658 0.1595 BFGS: 251 16:09:49 -1476.982145 0.1602 BFGS: 252 16:09:49 -1476.986622 0.1608 BFGS: 253 16:09:50 -1476.991090 0.1615 BFGS: 254 16:09:50 -1476.995548 0.1622 BFGS: 255 16:09:51 -1476.999998 0.1629 BFGS: 256 16:09:53 -1477.004438 0.1635 BFGS: 257 16:09:54 -1477.008868 0.1642 BFGS: 258 16:09:55 -1477.013289 0.1649 BFGS: 259 16:09:56 -1477.017700 0.1656 BFGS: 260 16:09:56 -1477.022101 0.1662 BFGS: 261 16:09:58 -1477.026492 0.1669 BFGS: 262 16:09:59 -1477.030874 0.1675 BFGS: 263 16:10:00 -1477.035245 0.1682 BFGS: 264 16:10:01 -1477.039606 0.1689 BFGS: 265 16:10:02 -1477.043957 0.1695 BFGS: 266 16:10:03 -1477.048297 0.1702 BFGS: 267 16:10:04 -1477.052627 0.1708 BFGS: 268 16:10:05 -1477.056947 0.1714 BFGS: 269 16:10:06 -1477.061256 0.1721 BFGS: 270 16:10:06 -1477.065554 0.1727 BFGS: 271 16:10:07 -1477.069842 0.1733 BFGS: 272 16:10:08 -1477.074119 0.1740 BFGS: 273 16:10:09 -1477.078385 0.1746 BFGS: 274 16:10:09 -1477.082640 0.1752 BFGS: 275 16:10:10 -1477.086884 0.1758 BFGS: 276 16:10:11 -1477.091116 0.1765 BFGS: 277 16:10:11 -1477.095338 0.1771 BFGS: 278 16:10:12 -1477.099548 0.1777 BFGS: 279 16:10:13 -1477.103747 0.1783 BFGS: 280 16:10:14 -1477.107934 0.1789 BFGS: 281 16:10:15 -1477.112110 0.1795 BFGS: 282 16:10:15 -1477.116274 0.1801 BFGS: 283 16:10:16 -1477.120427 0.1806 BFGS: 284 16:10:16 -1477.124567 0.1812 BFGS: 285 16:10:17 -1477.128696 0.1818 BFGS: 286 16:10:17 -1477.132813 0.1824 BFGS: 287 16:10:17 -1477.136918 0.1829 BFGS: 288 16:10:18 -1477.141011 0.1835 BFGS: 289 16:10:18 -1477.145091 0.1841 BFGS: 290 16:10:18 -1477.149160 0.1846 BFGS: 291 16:10:19 -1477.153216 0.1852 BFGS: 292 16:10:20 -1477.157260 0.1857 BFGS: 293 16:10:20 -1477.161291 0.1862 BFGS: 294 16:10:21 -1477.165310 0.1868 BFGS: 295 16:10:22 -1477.169316 0.1873 BFGS: 296 16:10:23 -1477.173309 0.1878 BFGS: 297 16:10:23 -1477.177290 0.1883 BFGS: 298 16:10:24 -1477.181258 0.1888 BFGS: 299 16:10:25 -1477.185213 0.1894 BFGS: 300 16:10:26 -1477.189155 0.1898 BFGS: 301 16:10:26 -1477.193084 0.1903 BFGS: 302 16:10:27 -1477.197001 0.1908 BFGS: 303 16:10:28 -1477.200904 0.1913 BFGS: 304 16:10:29 -1477.204793 0.1918 BFGS: 305 16:10:30 -1477.208670 0.1922 BFGS: 306 16:10:30 -1477.212533 0.1927 BFGS: 307 16:10:31 -1477.216383 0.1932 BFGS: 308 16:10:32 -1477.220219 0.1936 BFGS: 309 16:10:33 -1477.224042 0.1940 BFGS: 310 16:10:34 -1477.227851 0.1945 BFGS: 311 16:10:35 -1477.231647 0.1949 BFGS: 312 16:10:36 -1477.235429 0.1953 BFGS: 313 16:10:37 -1477.239197 0.1957 BFGS: 314 16:10:38 -1477.242952 0.1961 BFGS: 315 16:10:38 -1477.246692 0.1965 BFGS: 316 16:10:39 -1477.250419 0.1969 BFGS: 317 16:10:39 -1477.254132 0.1973 BFGS: 318 16:10:40 -1477.257830 0.1976 BFGS: 319 16:10:41 -1477.261515 0.1980 BFGS: 320 16:10:42 -1477.265186 0.1983 BFGS: 321 16:10:42 -1477.268842 0.1987 BFGS: 322 16:10:43 -1477.272485 0.1990 BFGS: 323 16:10:44 -1477.276113 0.1993 BFGS: 324 16:10:44 -1477.279726 0.1996 BFGS: 325 16:10:45 -1477.283326 0.1999 BFGS: 326 16:10:45 -1477.286911 0.2002 BFGS: 327 16:10:46 -1477.290482 0.2005 BFGS: 328 16:10:47 -1477.294038 0.2008 BFGS: 329 16:10:48 -1477.297580 0.2010 BFGS: 330 16:10:49 -1477.301107 0.2013 BFGS: 331 16:10:49 -1477.304620 0.2015 BFGS: 332 16:10:50 -1477.308118 0.2017 BFGS: 333 16:10:51 -1477.311601 0.2020 BFGS: 334 16:10:51 -1477.315070 0.2022 BFGS: 335 16:10:52 -1477.318524 0.2024 BFGS: 336 16:10:53 -1477.321964 0.2025 BFGS: 337 16:10:54 -1477.325388 0.2027 BFGS: 338 16:10:54 -1477.328798 0.2029 BFGS: 339 16:10:55 -1477.332193 0.2030 BFGS: 340 16:10:56 -1477.335574 0.2031 BFGS: 341 16:10:56 -1477.338939 0.2033 BFGS: 342 16:10:57 -1477.342290 0.2034 BFGS: 343 16:10:58 -1477.345625 0.2034 BFGS: 344 16:10:58 -1477.348946 0.2035 BFGS: 345 16:10:59 -1477.352252 0.2036 BFGS: 346 16:11:00 -1477.355543 0.2036 BFGS: 347 16:11:01 -1477.358819 0.2037 BFGS: 348 16:11:01 -1477.362080 0.2037 BFGS: 349 16:11:02 -1477.365326 0.2037 BFGS: 350 16:11:03 -1477.368557 0.2037 BFGS: 351 16:11:03 -1477.371773 0.2037 BFGS: 352 16:11:04 -1477.374975 0.2036 BFGS: 353 16:11:04 -1477.378161 0.2035 BFGS: 354 16:11:05 -1477.381332 0.2035 BFGS: 355 16:11:05 -1477.384488 0.2034 BFGS: 356 16:11:06 -1477.387629 0.2033 BFGS: 357 16:11:07 -1477.390755 0.2031 BFGS: 358 16:11:08 -1477.393866 0.2030 BFGS: 359 16:11:08 -1477.396962 0.2028 BFGS: 360 16:11:09 -1477.400043 0.2026 BFGS: 361 16:11:10 -1477.403109 0.2024 BFGS: 362 16:11:11 -1477.406160 0.2022 BFGS: 363 16:11:11 -1477.409197 0.2020 BFGS: 364 16:11:12 -1477.412218 0.2017 BFGS: 365 16:11:13 -1477.415224 0.2014 BFGS: 366 16:11:13 -1477.418215 0.2011 BFGS: 367 16:11:14 -1477.421191 0.2008 BFGS: 368 16:11:15 -1477.424153 0.2004 BFGS: 369 16:11:15 -1477.427099 0.2001 BFGS: 370 16:11:16 -1477.430031 0.1997 BFGS: 371 16:11:17 -1477.432947 0.1993 BFGS: 372 16:11:17 -1477.435849 0.1988 BFGS: 373 16:11:18 -1477.438736 0.1984 BFGS: 374 16:11:19 -1477.441608 0.1979 BFGS: 375 16:11:19 -1477.444466 0.1973 BFGS: 376 16:11:20 -1477.447308 0.1968 BFGS: 377 16:11:20 -1477.450136 0.1962 BFGS: 378 16:11:21 -1477.452949 0.1956 BFGS: 379 16:11:21 -1477.455748 0.1950 BFGS: 380 16:11:22 -1477.458531 0.1944 BFGS: 381 16:11:23 -1477.461300 0.1937 BFGS: 382 16:11:24 -1477.464055 0.1930 BFGS: 383 16:11:24 -1477.466795 0.1922 BFGS: 384 16:11:25 -1477.469520 0.1915 BFGS: 385 16:11:26 -1477.472230 0.1907 BFGS: 386 16:11:27 -1477.474926 0.1898 BFGS: 387 16:11:27 -1477.477608 0.1890 BFGS: 388 16:11:28 -1477.480275 0.1881 BFGS: 389 16:11:28 -1477.482928 0.1871 BFGS: 390 16:11:28 -1477.485566 0.1861 BFGS: 391 16:11:29 -1477.488189 0.1851 BFGS: 392 16:11:29 -1477.490798 0.1841 BFGS: 393 16:11:30 -1477.493393 0.1830 BFGS: 394 16:11:30 -1477.495973 0.1819 BFGS: 395 16:11:30 -1477.498539 0.1807 BFGS: 396 16:11:31 -1477.501090 0.1795 BFGS: 397 16:11:31 -1477.503628 0.1783 BFGS: 398 16:11:31 -1477.506150 0.1770 BFGS: 399 16:11:32 -1477.508658 0.1756 BFGS: 400 16:11:32 -1477.511152 0.1742 BFGS: 401 16:11:32 -1477.513631 0.1728 BFGS: 402 16:11:33 -1477.516096 0.1713 BFGS: 403 16:11:33 -1477.518547 0.1698 BFGS: 404 16:11:34 -1477.520983 0.1682 BFGS: 405 16:11:34 -1477.523404 0.1665 BFGS: 406 16:11:35 -1477.525810 0.1648 BFGS: 407 16:11:35 -1477.528202 0.1631 BFGS: 408 16:11:35 -1477.530580 0.1613 BFGS: 409 16:11:35 -1477.532942 0.1594 BFGS: 410 16:11:36 -1477.535290 0.1574 BFGS: 411 16:11:36 -1477.537622 0.1554 BFGS: 412 16:11:36 -1477.539940 0.1534 BFGS: 413 16:11:36 -1477.542242 0.1512 BFGS: 414 16:11:37 -1477.544529 0.1490 BFGS: 415 16:11:37 -1477.546800 0.1467 BFGS: 416 16:11:38 -1477.549056 0.1443 BFGS: 417 16:11:38 -1477.551295 0.1418 BFGS: 418 16:11:38 -1477.553519 0.1392 BFGS: 419 16:11:38 -1477.555726 0.1366 BFGS: 420 16:11:39 -1477.557917 0.1338 BFGS: 421 16:11:39 -1477.560091 0.1309 BFGS: 422 16:11:39 -1477.562247 0.1279 BFGS: 423 16:11:39 -1477.564386 0.1248 BFGS: 424 16:11:40 -1477.566507 0.1216 BFGS: 425 16:11:40 -1477.568610 0.1182 BFGS: 426 16:11:40 -1477.570694 0.1146 BFGS: 427 16:11:40 -1477.572758 0.1111 BFGS: 428 16:11:41 -1477.574803 0.1070 BFGS: 429 16:11:41 -1477.576826 0.1033 BFGS: 430 16:11:41 -1477.578830 0.0986 BFGS: 431 16:11:41 -1477.580809 0.0948 BFGS: 432 16:11:42 -1477.582772 0.0890 BFGS: 433 16:11:42 -1477.584701 0.0856 BFGS: 434 16:11:42 -1477.586622 0.0776 BFGS: 435 16:11:42 -1477.588492 0.0759 BFGS: 436 16:11:43 -1477.590373 0.0632 BFGS: 437 16:11:43 -1477.592166 0.0654 BFGS: 438 16:11:43 -1477.593995 0.0465 BFGS: 439 16:11:43 -1477.595714 0.0491 BFGS: 440 16:11:44 -1477.597495 0.0289 BFGS: 441 16:11:44 -1477.599243 0.0269 BFGS: 442 16:11:44 -1477.600566 0.0218 BFGS: 443 16:11:44 -1477.601694 0.0265 BFGS: 444 16:11:44 -1477.602482 0.0253 BFGS: 445 16:11:45 -1477.603193 0.0243 BFGS: 446 16:11:45 -1477.603851 0.0225 BFGS: 447 16:11:45 -1477.604457 0.0206 BFGS: 448 16:11:45 -1477.605012 0.0185 BFGS: 449 16:11:45 -1477.605514 0.0164 BFGS: 450 16:11:46 -1477.605964 0.0143 BFGS: 451 16:11:46 -1477.606361 0.0122 BFGS: 452 16:11:46 -1477.606705 0.0102 BFGS: 453 16:11:46 -1477.606995 0.0081 BFGS: 454 16:11:46 -1477.607234 0.0062 BFGS: 455 16:11:47 -1477.607419 0.0043 BFGS: 456 16:11:47 -1477.607553 0.0025 BFGS: 457 16:11:47 -1477.607635 0.0012 BFGS: 458 16:11:47 -1477.607666 0.0011 BFGS: 459 16:11:47 -1477.607666 0.0005 BFGS: 460 16:11:47 -1477.607666 0.0006 BFGS: 461 16:11:48 -1477.607666 0.0002 BFGS: 462 16:11:48 -1477.607666 0.0000 BFGS: 463 16:11:48 -1477.607666 0.0000 BFGS: 464 16:11:48 -1477.607666 0.0000 BFGS: 465 16:11:48 -1477.607666 0.0000 BFGS: 466 16:11:49 -1477.607666 0.0000 BFGS: 467 16:11:49 -1477.607666 0.0000 BFGS: 468 16:11:49 -1477.607666 0.0000 BFGS: 469 16:11:49 -1477.607666 0.0000 BFGS: 470 16:11:49 -1477.607666 0.0000 BFGS: 471 16:11:50 -1477.607666 0.0000 BFGS: 472 16:11:50 -1477.607666 0.0000 BFGS: 473 16:11:50 -1477.607666 0.0000 BFGS: 474 16:11:50 -1477.607666 0.0000 BFGS: 475 16:11:50 -1477.607666 0.0000 Minimization converged after 475 steps. Maximum force component: 7.418025075099117e-09 eV/Angstrom Maximum stress component: 1.954367532546894e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.08082883e-01 8.91917117e-01 1.43764495e-01] [1.08082883e-01 2.16165767e-01 1.43764495e-01] [7.83834233e-01 8.91917117e-01 1.43764495e-01] [8.91917117e-01 1.08082883e-01 8.56235505e-01] [2.16165767e-01 1.08082883e-01 8.56235505e-01] [8.91917117e-01 7.83834233e-01 8.56235505e-01] [7.74749550e-01 2.25250450e-01 4.77097829e-01] [7.74749550e-01 5.49499100e-01 4.77097829e-01] [4.50500900e-01 2.25250450e-01 4.77097829e-01] [5.58583783e-01 4.41416217e-01 1.89568838e-01] [8.82832433e-01 4.41416217e-01 1.89568838e-01] [5.58583783e-01 1.17167567e-01 1.89568838e-01] [4.41416217e-01 5.58583783e-01 8.10431162e-01] [4.41416217e-01 8.82832433e-01 8.10431162e-01] [1.17167567e-01 5.58583783e-01 8.10431162e-01] [2.25250450e-01 7.74749550e-01 5.22902171e-01] [5.49499100e-01 7.74749550e-01 5.22902171e-01] [2.25250450e-01 4.50500900e-01 5.22902171e-01] [1.45190575e-01 8.54809425e-01 8.94655116e-02] [1.45190575e-01 2.90381150e-01 8.94655116e-02] [7.09618850e-01 8.54809425e-01 8.94655116e-02] [8.54809425e-01 1.45190575e-01 9.10534488e-01] [2.90381150e-01 1.45190575e-01 9.10534488e-01] [8.54809425e-01 7.09618850e-01 9.10534488e-01] [8.11857241e-01 1.88142759e-01 4.22798845e-01] [8.11857241e-01 6.23714483e-01 4.22798845e-01] [3.76285517e-01 1.88142759e-01 4.22798845e-01] [5.21476092e-01 4.78523908e-01 2.43867822e-01] [9.57047816e-01 4.78523908e-01 2.43867822e-01] [5.21476092e-01 4.29521837e-02 2.43867822e-01] [4.78523908e-01 5.21476092e-01 7.56132178e-01] [4.78523908e-01 9.57047816e-01 7.56132178e-01] [4.29521837e-02 5.21476092e-01 7.56132178e-01] [1.88142759e-01 8.11857241e-01 5.77201155e-01] [6.23714483e-01 8.11857241e-01 5.77201155e-01] [1.88142759e-01 3.76285517e-01 5.77201155e-01] [6.94167865e-01 1.24591944e-01 1.54511646e-01] [8.75408056e-01 5.69575921e-01 1.54511646e-01] [4.30424079e-01 3.05832135e-01 1.54511646e-01] [1.24591944e-01 6.94167865e-01 8.45488354e-01] [5.69575921e-01 8.75408056e-01 8.45488354e-01] [3.05832135e-01 4.30424079e-01 8.45488354e-01] [3.60834532e-01 4.57925277e-01 4.87844979e-01] [5.42074723e-01 9.02909254e-01 4.87844979e-01] [9.70907456e-02 6.39165468e-01 4.87844979e-01] [7.91258611e-01 2.75011986e-02 1.78821688e-01] [2.36242588e-01 2.08741389e-01 1.78821688e-01] [9.72498801e-01 7.63757412e-01 1.78821688e-01] [2.75011986e-02 7.91258611e-01 8.21178312e-01] [2.08741389e-01 2.36242588e-01 8.21178312e-01] [7.63757412e-01 9.72498801e-01 8.21178312e-01] [4.57925277e-01 3.60834532e-01 5.12155021e-01] [9.02909254e-01 5.42074723e-01 5.12155021e-01] [6.39165468e-01 9.70907456e-02 5.12155021e-01] [3.05832135e-01 8.75408056e-01 8.45488354e-01] [1.24591944e-01 4.30424079e-01 8.45488354e-01] [5.69575921e-01 6.94167865e-01 8.45488354e-01] [8.75408056e-01 3.05832135e-01 1.54511646e-01] [4.30424079e-01 1.24591944e-01 1.54511646e-01] [6.94167865e-01 5.69575921e-01 1.54511646e-01] [9.72498801e-01 2.08741389e-01 1.78821688e-01] [7.91258611e-01 7.63757412e-01 1.78821688e-01] [2.36242588e-01 2.75011986e-02 1.78821688e-01] [5.42074723e-01 6.39165468e-01 4.87844979e-01] [9.70907456e-02 4.57925277e-01 4.87844979e-01] [3.60834532e-01 9.02909254e-01 4.87844979e-01] [6.39165468e-01 5.42074723e-01 5.12155021e-01] [4.57925277e-01 9.70907456e-02 5.12155021e-01] [9.02909254e-01 3.60834532e-01 5.12155021e-01] [2.08741389e-01 9.72498801e-01 8.21178312e-01] [7.63757412e-01 7.91258611e-01 8.21178312e-01] [2.75011986e-02 2.36242588e-01 8.21178312e-01] [6.06098799e-01 5.92171803e-02 9.88734460e-02] [9.40782820e-01 5.46881619e-01 9.88734460e-02] [4.53118381e-01 3.93901201e-01 9.88734460e-02] [5.92171803e-02 6.06098799e-01 9.01126554e-01] [5.46881619e-01 9.40782820e-01 9.01126554e-01] [3.93901201e-01 4.53118381e-01 9.01126554e-01] [2.72765466e-01 3.92550514e-01 4.32206779e-01] [6.07449486e-01 8.80214953e-01 4.32206779e-01] [1.19785047e-01 7.27234534e-01 4.32206779e-01] [7.25883847e-01 9.39432133e-01 2.34459887e-01] [2.13548286e-01 2.74116153e-01 2.34459887e-01] [6.05678672e-02 7.86451714e-01 2.34459887e-01] [9.39432133e-01 7.25883847e-01 7.65540113e-01] [2.74116153e-01 2.13548286e-01 7.65540113e-01] [7.86451714e-01 6.05678672e-02 7.65540113e-01] [3.92550514e-01 2.72765466e-01 5.67793221e-01] [8.80214953e-01 6.07449486e-01 5.67793221e-01] [7.27234534e-01 1.19785047e-01 5.67793221e-01] [3.93901201e-01 9.40782820e-01 9.01126554e-01] [5.92171803e-02 4.53118381e-01 9.01126554e-01] [5.46881619e-01 6.06098799e-01 9.01126554e-01] [9.40782820e-01 3.93901201e-01 9.88734460e-02] [4.53118381e-01 5.92171803e-02 9.88734460e-02] [6.06098799e-01 5.46881619e-01 9.88734460e-02] [6.05678672e-02 2.74116153e-01 2.34459887e-01] [7.25883847e-01 7.86451714e-01 2.34459887e-01] [2.13548286e-01 9.39432133e-01 2.34459887e-01] [6.07449486e-01 7.27234534e-01 4.32206779e-01] [1.19785047e-01 3.92550514e-01 4.32206779e-01] [2.72765466e-01 8.80214953e-01 4.32206779e-01] [7.27234534e-01 6.07449486e-01 5.67793221e-01] [3.92550514e-01 1.19785047e-01 5.67793221e-01] [8.80214953e-01 2.72765466e-01 5.67793221e-01] [2.74116153e-01 6.05678672e-02 7.65540113e-01] [7.86451714e-01 7.25883847e-01 7.65540113e-01] [9.39432133e-01 2.13548286e-01 7.65540113e-01] [6.24393919e-01 6.85440571e-01 6.68072388e-02] [3.14559429e-01 9.38953348e-01 6.68072388e-02] [6.10466516e-02 3.75606081e-01 6.68072388e-02] [6.85440571e-01 6.24393919e-01 9.33192761e-01] [9.38953348e-01 3.14559429e-01 9.33192761e-01] [3.75606081e-01 6.10466516e-02 9.33192761e-01] [2.91060586e-01 1.87739039e-02 4.00140572e-01] [9.81226096e-01 2.72286682e-01 4.00140572e-01] [7.27713318e-01 7.08939414e-01 4.00140572e-01] [3.52107237e-01 9.57727252e-01 2.66526094e-01] [6.05620015e-01 6.47892763e-01 2.66526094e-01] [4.22727478e-02 3.94379985e-01 2.66526094e-01] [9.57727252e-01 3.52107237e-01 7.33473906e-01] [6.47892763e-01 6.05620015e-01 7.33473906e-01] [3.94379985e-01 4.22727478e-02 7.33473906e-01] [1.87739039e-02 2.91060586e-01 5.99859428e-01] [2.72286682e-01 9.81226096e-01 5.99859428e-01] [7.08939414e-01 7.27713318e-01 5.99859428e-01] [3.75606081e-01 3.14559429e-01 9.33192761e-01] [6.85440571e-01 6.10466516e-02 9.33192761e-01] [9.38953348e-01 6.24393919e-01 9.33192761e-01] [3.14559429e-01 3.75606081e-01 6.68072388e-02] [6.10466516e-02 6.85440571e-01 6.68072388e-02] [6.24393919e-01 9.38953348e-01 6.68072388e-02] [4.22727478e-02 6.47892763e-01 2.66526094e-01] [3.52107237e-01 3.94379985e-01 2.66526094e-01] [6.05620015e-01 9.57727252e-01 2.66526094e-01] [9.81226096e-01 7.08939414e-01 4.00140572e-01] [7.27713318e-01 1.87739039e-02 4.00140572e-01] [2.91060586e-01 2.72286682e-01 4.00140572e-01] [7.08939414e-01 9.81226096e-01 5.99859428e-01] [1.87739039e-02 7.27713318e-01 5.99859428e-01] [2.72286682e-01 2.91060586e-01 5.99859428e-01] [6.47892763e-01 4.22727478e-02 7.33473906e-01] [3.94379985e-01 3.52107237e-01 7.33473906e-01] [9.57727252e-01 6.05620015e-01 7.33473906e-01] [4.88706264e-01 8.22328138e-01 3.10598223e-02] [1.77671862e-01 6.66378125e-01 3.10598223e-02] [3.33621875e-01 5.11293736e-01 3.10598223e-02] [8.22328138e-01 4.88706264e-01 9.68940178e-01] [6.66378125e-01 1.77671862e-01 9.68940178e-01] [5.11293736e-01 3.33621875e-01 9.68940178e-01] [1.55372930e-01 1.55661472e-01 3.64393156e-01] [8.44338528e-01 9.99711459e-01 3.64393156e-01] [2.88541208e-04 8.44627070e-01 3.64393156e-01] [4.88994805e-01 8.22039597e-01 3.02273511e-01] [3.33044792e-01 5.11005195e-01 3.02273511e-01] [1.77960403e-01 6.66955208e-01 3.02273511e-01] [8.22039597e-01 4.88994805e-01 6.97726489e-01] [5.11005195e-01 3.33044792e-01 6.97726489e-01] [6.66955208e-01 1.77960403e-01 6.97726489e-01] [1.55661472e-01 1.55372930e-01 6.35606844e-01] [9.99711459e-01 8.44338528e-01 6.35606844e-01] [8.44627070e-01 2.88541208e-04 6.35606844e-01] [5.11293736e-01 1.77671862e-01 9.68940178e-01] [8.22328138e-01 3.33621875e-01 9.68940178e-01] [6.66378125e-01 4.88706264e-01 9.68940178e-01] [1.77671862e-01 5.11293736e-01 3.10598223e-02] [3.33621875e-01 8.22328138e-01 3.10598223e-02] [4.88706264e-01 6.66378125e-01 3.10598223e-02] [1.77960403e-01 5.11005195e-01 3.02273511e-01] [4.88994805e-01 6.66955208e-01 3.02273511e-01] [3.33044792e-01 8.22039597e-01 3.02273511e-01] [8.44338528e-01 8.44627070e-01 3.64393156e-01] [2.88541208e-04 1.55661472e-01 3.64393156e-01] [1.55372930e-01 9.99711459e-01 3.64393156e-01] [8.44627070e-01 8.44338528e-01 6.35606844e-01] [1.55661472e-01 2.88541208e-04 6.35606844e-01] [9.99711459e-01 1.55372930e-01 6.35606844e-01] [5.11005195e-01 1.77960403e-01 6.97726489e-01] [6.66955208e-01 4.88994805e-01 6.97726489e-01] [8.22039597e-01 3.33044792e-01 6.97726489e-01]] cellpar = Cell([[9.334313824428385, -1.1361604956857496e-17, -4.6782104576056534e-33], [-4.6671569122141925, 8.083752898851252, -9.358619988417652e-33], [-1.250223227643575e-32, -3.596070274456768e-32, 23.563905167817662]]) forces = [[-1.28502754e-09 7.41910997e-10 -3.04401501e-09] [ 1.20018865e-25 -1.48382199e-09 -3.04401501e-09] [ 1.28502754e-09 7.41910997e-10 -3.04401501e-09] [ 1.28502754e-09 -7.41910997e-10 3.04401501e-09] [-1.28502754e-09 -7.41910997e-10 3.04401501e-09] [ 2.24665069e-25 1.48382199e-09 3.04401501e-09] [-1.28502754e-09 7.41910997e-10 -3.04401501e-09] [-3.62553850e-25 -1.48382199e-09 -3.04401501e-09] [ 1.28502754e-09 7.41910997e-10 -3.04401501e-09] [ 1.28502754e-09 -7.41910997e-10 3.04401501e-09] [-1.28502754e-09 -7.41910997e-10 3.04401501e-09] [ 2.24665069e-25 1.48382199e-09 3.04401501e-09] [-1.28502754e-09 7.41910997e-10 -3.04401501e-09] [-4.65951426e-25 -1.48382199e-09 -3.04401501e-09] [ 1.28502754e-09 7.41910997e-10 -3.04401501e-09] [ 1.28502754e-09 -7.41910997e-10 3.04401501e-09] [-1.28502754e-09 -7.41910997e-10 3.04401501e-09] [ 3.62553850e-25 1.48382199e-09 3.04401501e-09] [ 2.14683983e-09 -1.23947856e-09 4.70404108e-09] [-4.28284492e-25 2.47895711e-09 4.70404108e-09] [-2.14683983e-09 -1.23947856e-09 4.70404108e-09] [-2.14683983e-09 1.23947856e-09 -4.70404108e-09] [ 2.14683983e-09 1.23947856e-09 -4.70404108e-09] [ 7.04062053e-25 -2.47895711e-09 -4.70404108e-09] [ 2.14683983e-09 -1.23947856e-09 4.70404108e-09] [-4.28284492e-25 2.47895711e-09 4.70404108e-09] [-2.14683983e-09 -1.23947856e-09 4.70404108e-09] [-2.14683983e-09 1.23947856e-09 -4.70404108e-09] [ 2.14683983e-09 1.23947856e-09 -4.70404108e-09] [-2.26592171e-25 -2.47895711e-09 -4.70404108e-09] [ 2.14683983e-09 -1.23947856e-09 4.70404108e-09] [ 2.26592171e-25 2.47895711e-09 4.70404108e-09] [-2.14683983e-09 -1.23947856e-09 4.70404108e-09] [-2.14683983e-09 1.23947856e-09 -4.70404108e-09] [ 2.14683983e-09 1.23947856e-09 -4.70404108e-09] [-1.97970182e-26 -2.47895711e-09 -4.70404108e-09] [ 8.90315974e-10 1.39007601e-09 7.11272695e-09] [-1.64899913e-09 7.59982454e-11 7.11272695e-09] [ 7.58683152e-10 -1.46607426e-09 7.11272695e-09] [ 7.58683152e-10 1.46607426e-09 -7.11272695e-09] [ 8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [-1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [ 8.90315974e-10 1.39007601e-09 7.11272695e-09] [-1.64899913e-09 7.59982454e-11 7.11272695e-09] [ 7.58683152e-10 -1.46607426e-09 7.11272695e-09] [ 7.58683152e-10 1.46607426e-09 -7.11272695e-09] [ 8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [-1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [ 8.90315974e-10 1.39007601e-09 7.11272695e-09] [-1.64899913e-09 7.59982454e-11 7.11272695e-09] [ 7.58683152e-10 -1.46607426e-09 7.11272695e-09] [ 7.58683152e-10 1.46607426e-09 -7.11272695e-09] [ 8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [-1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [-8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [ 1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [-7.58683152e-10 1.46607426e-09 -7.11272695e-09] [-7.58683152e-10 -1.46607426e-09 7.11272695e-09] [-8.90315974e-10 1.39007601e-09 7.11272695e-09] [ 1.64899913e-09 7.59982454e-11 7.11272695e-09] [-8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [ 1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [-7.58683152e-10 1.46607426e-09 -7.11272695e-09] [-7.58683152e-10 -1.46607426e-09 7.11272695e-09] [-8.90315974e-10 1.39007601e-09 7.11272695e-09] [ 1.64899913e-09 7.59982454e-11 7.11272695e-09] [-8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [ 1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [-7.58683152e-10 1.46607426e-09 -7.11272695e-09] [-7.58683152e-10 -1.46607426e-09 7.11272695e-09] [-8.90315974e-10 1.39007601e-09 7.11272695e-09] [ 1.64899913e-09 7.59982454e-11 7.11272695e-09] [ 3.69422874e-09 2.54573438e-09 3.41598462e-10] [-4.05178502e-09 1.92642875e-09 3.41598462e-10] [ 3.57556276e-10 -4.47216313e-09 3.41598462e-10] [ 3.57556276e-10 4.47216313e-09 -3.41598462e-10] [ 3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [-4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [ 3.69422874e-09 2.54573438e-09 3.41598462e-10] [-4.05178502e-09 1.92642875e-09 3.41598462e-10] [ 3.57556276e-10 -4.47216313e-09 3.41598462e-10] [ 3.57556276e-10 4.47216313e-09 -3.41598462e-10] [ 3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [-4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [ 3.69422874e-09 2.54573438e-09 3.41598462e-10] [-4.05178502e-09 1.92642875e-09 3.41598462e-10] [ 3.57556276e-10 -4.47216313e-09 3.41598462e-10] [ 3.57556276e-10 4.47216313e-09 -3.41598462e-10] [ 3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [-4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [-3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [ 4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [-3.57556276e-10 4.47216313e-09 -3.41598462e-10] [-3.57556276e-10 -4.47216313e-09 3.41598462e-10] [-3.69422874e-09 2.54573438e-09 3.41598462e-10] [ 4.05178502e-09 1.92642875e-09 3.41598462e-10] [-3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [ 4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [-3.57556276e-10 4.47216313e-09 -3.41598462e-10] [-3.57556276e-10 -4.47216313e-09 3.41598462e-10] [-3.69422874e-09 2.54573438e-09 3.41598462e-10] [ 4.05178502e-09 1.92642875e-09 3.41598462e-10] [-3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [ 4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [-3.57556276e-10 4.47216313e-09 -3.41598462e-10] [-3.57556276e-10 -4.47216313e-09 3.41598462e-10] [-3.69422874e-09 2.54573438e-09 3.41598462e-10] [ 4.05178502e-09 1.92642875e-09 3.41598462e-10] [ 2.73006309e-09 6.98939489e-09 2.03834837e-10] [-7.41802508e-09 -1.13039345e-09 2.03834837e-10] [ 4.68796199e-09 -5.85900143e-09 2.03834837e-10] [ 4.68796199e-09 5.85900143e-09 -2.03834837e-10] [ 2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [-7.41802508e-09 1.13039345e-09 -2.03834837e-10] [ 2.73006309e-09 6.98939489e-09 2.03834837e-10] [-7.41802508e-09 -1.13039345e-09 2.03834837e-10] [ 4.68796199e-09 -5.85900143e-09 2.03834837e-10] [ 4.68796199e-09 5.85900143e-09 -2.03834837e-10] [ 2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [-7.41802508e-09 1.13039345e-09 -2.03834837e-10] [ 2.73006309e-09 6.98939489e-09 2.03834837e-10] [-7.41802508e-09 -1.13039345e-09 2.03834837e-10] [ 4.68796199e-09 -5.85900143e-09 2.03834837e-10] [ 4.68796199e-09 5.85900143e-09 -2.03834837e-10] [ 2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [-7.41802508e-09 1.13039345e-09 -2.03834837e-10] [-2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [ 7.41802508e-09 1.13039345e-09 -2.03834837e-10] [-4.68796199e-09 5.85900143e-09 -2.03834837e-10] [-4.68796199e-09 -5.85900143e-09 2.03834837e-10] [-2.73006309e-09 6.98939489e-09 2.03834837e-10] [ 7.41802508e-09 -1.13039345e-09 2.03834837e-10] [-2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [ 7.41802508e-09 1.13039345e-09 -2.03834837e-10] [-4.68796199e-09 5.85900143e-09 -2.03834837e-10] [-4.68796199e-09 -5.85900143e-09 2.03834837e-10] [-2.73006309e-09 6.98939489e-09 2.03834837e-10] [ 7.41802508e-09 -1.13039345e-09 2.03834837e-10] [-2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [ 7.41802508e-09 1.13039345e-09 -2.03834837e-10] [-4.68796199e-09 5.85900143e-09 -2.03834837e-10] [-4.68796199e-09 -5.85900143e-09 2.03834837e-10] [-2.73006309e-09 6.98939489e-09 2.03834837e-10] [ 7.41802508e-09 -1.13039345e-09 2.03834837e-10] [-6.16036440e-10 1.12611240e-09 -2.75305977e-09] [-6.67223726e-10 -1.09655941e-09 -2.75305977e-09] [ 1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 1.28326017e-09 2.95529938e-11 2.75305977e-09] [-6.16036440e-10 -1.12611240e-09 2.75305977e-09] [-6.67223726e-10 1.09655941e-09 2.75305977e-09] [-6.16036440e-10 1.12611240e-09 -2.75305977e-09] [-6.67223726e-10 -1.09655941e-09 -2.75305977e-09] [ 1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 1.28326017e-09 2.95529938e-11 2.75305977e-09] [-6.16036440e-10 -1.12611240e-09 2.75305977e-09] [-6.67223726e-10 1.09655941e-09 2.75305977e-09] [-6.16036440e-10 1.12611240e-09 -2.75305977e-09] [-6.67223726e-10 -1.09655941e-09 -2.75305977e-09] [ 1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 1.28326017e-09 2.95529938e-11 2.75305977e-09] [-6.16036440e-10 -1.12611240e-09 2.75305977e-09] [-6.67223726e-10 1.09655941e-09 2.75305977e-09] [ 6.16036440e-10 -1.12611240e-09 2.75305977e-09] [ 6.67223726e-10 1.09655941e-09 2.75305977e-09] [-1.28326017e-09 2.95529938e-11 2.75305977e-09] [-1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 6.16036440e-10 1.12611240e-09 -2.75305977e-09] [ 6.67223726e-10 -1.09655941e-09 -2.75305977e-09] [ 6.16036440e-10 -1.12611240e-09 2.75305977e-09] [ 6.67223726e-10 1.09655941e-09 2.75305977e-09] [-1.28326017e-09 2.95529938e-11 2.75305977e-09] [-1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 6.16036440e-10 1.12611240e-09 -2.75305977e-09] [ 6.67223726e-10 -1.09655941e-09 -2.75305977e-09] [ 6.16036440e-10 -1.12611240e-09 2.75305977e-09] [ 6.67223726e-10 1.09655941e-09 2.75305977e-09] [-1.28326017e-09 2.95529938e-11 2.75305977e-09] [-1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 6.16036440e-10 1.12611240e-09 -2.75305977e-09] [ 6.67223726e-10 -1.09655941e-09 -2.75305977e-09]] stress = [-1.95436753e-10 -1.95436753e-10 -3.65707721e-11 -2.38149092e-42 -8.25343091e-43 2.55992538e-26] energy per atom = -8.100695441836871 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0