element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:55:53 -884.585726 7.4336 BFGS: 1 16:55:54 -898.654468 5.2132 BFGS: 2 16:55:55 -899.955499 12.5307 BFGS: 3 16:55:56 -900.159209 7.4500 BFGS: 4 16:55:57 -903.115421 5.2937 BFGS: 5 16:55:58 -903.635828 6.6026 BFGS: 6 16:55:58 -904.201606 3.2303 BFGS: 7 16:56:00 -904.535819 3.9941 BFGS: 8 16:56:01 -905.249190 4.4380 BFGS: 9 16:56:01 -905.506577 1.9580 BFGS: 10 16:56:02 -905.615346 1.5471 BFGS: 11 16:56:03 -905.648933 1.7114 BFGS: 12 16:56:04 -905.744751 1.2123 BFGS: 13 16:56:06 -905.733132 1.2074 BFGS: 14 16:56:07 -905.829798 0.5192 BFGS: 15 16:56:08 -905.837860 0.6340 BFGS: 16 16:56:09 -905.857262 0.2601 BFGS: 17 16:56:09 -905.860086 0.2113 BFGS: 18 16:56:11 -905.865602 0.0692 BFGS: 19 16:56:11 -905.867526 0.0802 BFGS: 20 16:56:12 -905.871724 0.0881 BFGS: 21 16:56:13 -905.882243 0.1161 BFGS: 22 16:56:14 -905.884748 0.0911 BFGS: 23 16:56:15 -905.886342 0.0936 BFGS: 24 16:56:16 -905.888281 0.0939 BFGS: 25 16:56:17 -905.890768 0.1006 BFGS: 26 16:56:18 -905.892463 0.1087 BFGS: 27 16:56:19 -905.893158 0.1054 BFGS: 28 16:56:20 -905.894041 0.1040 BFGS: 29 16:56:21 -905.895767 0.0992 BFGS: 30 16:56:22 -905.899540 0.0909 BFGS: 31 16:56:22 -905.903615 0.0908 BFGS: 32 16:56:23 -905.907587 0.0936 BFGS: 33 16:56:24 -905.911556 0.0985 BFGS: 34 16:56:25 -905.915606 0.1032 BFGS: 35 16:56:26 -905.919791 0.1073 BFGS: 36 16:56:27 -905.924124 0.1107 BFGS: 37 16:56:27 -905.928594 0.1134 BFGS: 38 16:56:28 -905.933181 0.1156 BFGS: 39 16:56:29 -905.937863 0.1173 BFGS: 40 16:56:30 -905.942620 0.1187 BFGS: 41 16:56:31 -905.947436 0.1197 BFGS: 42 16:56:32 -905.952294 0.1205 BFGS: 43 16:56:33 -905.957182 0.1211 BFGS: 44 16:56:33 -905.962090 0.1216 BFGS: 45 16:56:34 -905.967007 0.1219 BFGS: 46 16:56:35 -905.971928 0.1221 BFGS: 47 16:56:36 -905.976844 0.1222 BFGS: 48 16:56:37 -905.981756 0.1225 BFGS: 49 16:56:38 -905.986649 0.1233 BFGS: 50 16:56:38 -905.991529 0.1238 BFGS: 51 16:56:39 -905.996388 0.1240 BFGS: 52 16:56:40 -906.001220 0.1240 BFGS: 53 16:56:41 -906.006029 0.1238 BFGS: 54 16:56:42 -906.010763 0.1235 BFGS: 55 16:56:43 -906.015506 0.1231 BFGS: 56 16:56:44 -906.020219 0.1225 BFGS: 57 16:56:45 -906.024893 0.1217 BFGS: 58 16:56:45 -906.029527 0.1209 BFGS: 59 16:56:46 -906.034117 0.1199 BFGS: 60 16:56:47 -906.038663 0.1193 BFGS: 61 16:56:48 -906.043162 0.1189 BFGS: 62 16:56:48 -906.047613 0.1185 BFGS: 63 16:56:49 -906.052015 0.1181 BFGS: 64 16:56:49 -906.056366 0.1177 BFGS: 65 16:56:50 -906.060665 0.1173 BFGS: 66 16:56:50 -906.064909 0.1169 BFGS: 67 16:56:51 -906.069099 0.1165 BFGS: 68 16:56:51 -906.073233 0.1161 BFGS: 69 16:56:52 -906.077309 0.1156 BFGS: 70 16:56:53 -906.081327 0.1152 BFGS: 71 16:56:54 -906.085284 0.1148 BFGS: 72 16:56:54 -906.089181 0.1144 BFGS: 73 16:56:55 -906.093016 0.1139 BFGS: 74 16:56:56 -906.096788 0.1135 BFGS: 75 16:56:57 -906.100496 0.1131 BFGS: 76 16:56:57 -906.104140 0.1126 BFGS: 77 16:56:58 -906.107718 0.1122 BFGS: 78 16:56:58 -906.111231 0.1118 BFGS: 79 16:56:59 -906.114677 0.1114 BFGS: 80 16:56:59 -906.118055 0.1109 BFGS: 81 16:57:00 -906.121366 0.1105 BFGS: 82 16:57:01 -906.124609 0.1101 BFGS: 83 16:57:01 -906.127783 0.1096 BFGS: 84 16:57:01 -906.130889 0.1092 BFGS: 85 16:57:02 -906.133926 0.1088 BFGS: 86 16:57:03 -906.136895 0.1084 BFGS: 87 16:57:03 -906.139794 0.1079 BFGS: 88 16:57:04 -906.142625 0.1076 BFGS: 89 16:57:04 -906.145387 0.1096 BFGS: 90 16:57:05 -906.148081 0.1115 BFGS: 91 16:57:05 -906.150715 0.1136 BFGS: 92 16:57:06 -906.153298 0.1153 BFGS: 93 16:57:06 -906.155802 0.1173 BFGS: 94 16:57:07 -906.158235 0.1192 BFGS: 95 16:57:07 -906.160602 0.1211 BFGS: 96 16:57:07 -906.162902 0.1230 BFGS: 97 16:57:08 -906.165139 0.1249 BFGS: 98 16:57:08 -906.167302 0.1269 BFGS: 99 16:57:09 -906.169421 0.1288 BFGS: 100 16:57:09 -906.171479 0.1306 BFGS: 101 16:57:10 -906.173476 0.1325 BFGS: 102 16:57:10 -906.175415 0.1343 BFGS: 103 16:57:11 -906.177297 0.1361 BFGS: 104 16:57:11 -906.179125 0.1379 BFGS: 105 16:57:12 -906.180900 0.1396 BFGS: 106 16:57:12 -906.182625 0.1414 BFGS: 107 16:57:13 -906.184302 0.1431 BFGS: 108 16:57:14 -906.185932 0.1449 BFGS: 109 16:57:14 -906.187520 0.1466 BFGS: 110 16:57:14 -906.189067 0.1483 BFGS: 111 16:57:15 -906.190577 0.1500 BFGS: 112 16:57:16 -906.192051 0.1517 BFGS: 113 16:57:16 -906.193493 0.1533 BFGS: 114 16:57:17 -906.194906 0.1550 BFGS: 115 16:57:17 -906.196294 0.1566 BFGS: 116 16:57:17 -906.197658 0.1582 BFGS: 117 16:57:18 -906.199003 0.1598 BFGS: 118 16:57:18 -906.200331 0.1614 BFGS: 119 16:57:18 -906.201646 0.1629 BFGS: 120 16:57:19 -906.202952 0.1644 BFGS: 121 16:57:19 -906.204252 0.1660 BFGS: 122 16:57:20 -906.205548 0.1674 BFGS: 123 16:57:21 -906.206844 0.1689 BFGS: 124 16:57:21 -906.208144 0.1704 BFGS: 125 16:57:22 -906.209450 0.1718 BFGS: 126 16:57:22 -906.210765 0.1732 BFGS: 127 16:57:23 -906.212092 0.1746 BFGS: 128 16:57:23 -906.213434 0.1760 BFGS: 129 16:57:24 -906.214793 0.1774 BFGS: 130 16:57:24 -906.216172 0.1787 BFGS: 131 16:57:25 -906.217573 0.1800 BFGS: 132 16:57:25 -906.218998 0.1813 BFGS: 133 16:57:26 -906.220448 0.1826 BFGS: 134 16:57:26 -906.221926 0.1839 BFGS: 135 16:57:27 -906.223432 0.1851 BFGS: 136 16:57:27 -906.224969 0.1863 BFGS: 137 16:57:28 -906.226537 0.1875 BFGS: 138 16:57:29 -906.228138 0.1887 BFGS: 139 16:57:29 -906.229771 0.1899 BFGS: 140 16:57:30 -906.231439 0.1910 BFGS: 141 16:57:30 -906.233142 0.1922 BFGS: 142 16:57:31 -906.234879 0.1933 BFGS: 143 16:57:31 -906.236652 0.1944 BFGS: 144 16:57:32 -906.238461 0.1955 BFGS: 145 16:57:33 -906.240306 0.1965 BFGS: 146 16:57:33 -906.242187 0.1976 BFGS: 147 16:57:34 -906.244105 0.1986 BFGS: 148 16:57:34 -906.246058 0.1997 BFGS: 149 16:57:35 -906.248048 0.2007 BFGS: 150 16:57:35 -906.250074 0.2016 BFGS: 151 16:57:36 -906.252136 0.2026 BFGS: 152 16:57:36 -906.254233 0.2036 BFGS: 153 16:57:37 -906.256365 0.2045 BFGS: 154 16:57:37 -906.258533 0.2055 BFGS: 155 16:57:38 -906.260736 0.2064 BFGS: 156 16:57:38 -906.262973 0.2073 BFGS: 157 16:57:39 -906.265244 0.2082 BFGS: 158 16:57:40 -906.267549 0.2091 BFGS: 159 16:57:40 -906.269888 0.2099 BFGS: 160 16:57:41 -906.272259 0.2108 BFGS: 161 16:57:41 -906.274663 0.2116 BFGS: 162 16:57:42 -906.277099 0.2125 BFGS: 163 16:57:42 -906.279567 0.2133 BFGS: 164 16:57:43 -906.282067 0.2141 BFGS: 165 16:57:43 -906.284597 0.2149 BFGS: 166 16:57:44 -906.287158 0.2157 BFGS: 167 16:57:44 -906.289749 0.2165 BFGS: 168 16:57:45 -906.292370 0.2172 BFGS: 169 16:57:46 -906.295020 0.2180 BFGS: 170 16:57:46 -906.297699 0.2187 BFGS: 171 16:57:47 -906.300406 0.2194 BFGS: 172 16:57:47 -906.303141 0.2202 BFGS: 173 16:57:48 -906.305905 0.2209 BFGS: 174 16:57:48 -906.308695 0.2216 BFGS: 175 16:57:49 -906.311513 0.2223 BFGS: 176 16:57:50 -906.314357 0.2230 BFGS: 177 16:57:50 -906.317227 0.2236 BFGS: 178 16:57:51 -906.320123 0.2243 BFGS: 179 16:57:51 -906.323044 0.2250 BFGS: 180 16:57:52 -906.325991 0.2256 BFGS: 181 16:57:53 -906.328962 0.2263 BFGS: 182 16:57:53 -906.331958 0.2269 BFGS: 183 16:57:54 -906.334977 0.2275 BFGS: 184 16:57:54 -906.338021 0.2281 BFGS: 185 16:57:55 -906.341088 0.2287 BFGS: 186 16:57:55 -906.344178 0.2293 BFGS: 187 16:57:56 -906.347291 0.2299 BFGS: 188 16:57:56 -906.350426 0.2305 BFGS: 189 16:57:57 -906.353584 0.2311 BFGS: 190 16:57:58 -906.356764 0.2317 BFGS: 191 16:57:58 -906.359965 0.2322 BFGS: 192 16:57:59 -906.363188 0.2328 BFGS: 193 16:58:00 -906.366432 0.2333 BFGS: 194 16:58:00 -906.369697 0.2338 BFGS: 195 16:58:01 -906.372983 0.2344 BFGS: 196 16:58:01 -906.376289 0.2349 BFGS: 197 16:58:02 -906.379615 0.2354 BFGS: 198 16:58:02 -906.382961 0.2359 BFGS: 199 16:58:03 -906.386327 0.2364 BFGS: 200 16:58:03 -906.389712 0.2369 BFGS: 201 16:58:04 -906.393117 0.2374 BFGS: 202 16:58:04 -906.396541 0.2379 BFGS: 203 16:58:05 -906.399984 0.2383 BFGS: 204 16:58:05 -906.403445 0.2388 BFGS: 205 16:58:06 -906.406926 0.2393 BFGS: 206 16:58:07 -906.410424 0.2397 BFGS: 207 16:58:07 -906.413941 0.2402 BFGS: 208 16:58:08 -906.417475 0.2406 BFGS: 209 16:58:08 -906.421028 0.2410 BFGS: 210 16:58:09 -906.424598 0.2415 BFGS: 211 16:58:10 -906.428185 0.2419 BFGS: 212 16:58:11 -906.431790 0.2423 BFGS: 213 16:58:11 -906.435412 0.2427 BFGS: 214 16:58:11 -906.439052 0.2431 BFGS: 215 16:58:12 -906.442708 0.2435 BFGS: 216 16:58:12 -906.446381 0.2439 BFGS: 217 16:58:13 -906.450070 0.2442 BFGS: 218 16:58:13 -906.453776 0.2446 BFGS: 219 16:58:14 -906.457499 0.2450 BFGS: 220 16:58:15 -906.461237 0.2453 BFGS: 221 16:58:16 -906.464992 0.2457 BFGS: 222 16:58:16 -906.468763 0.2460 BFGS: 223 16:58:16 -906.472550 0.2464 BFGS: 224 16:58:17 -906.476353 0.2467 BFGS: 225 16:58:18 -906.480171 0.2470 BFGS: 226 16:58:18 -906.484005 0.2474 BFGS: 227 16:58:19 -906.487854 0.2477 BFGS: 228 16:58:19 -906.491719 0.2480 BFGS: 229 16:58:20 -906.495599 0.2483 BFGS: 230 16:58:20 -906.499495 0.2486 BFGS: 231 16:58:21 -906.503405 0.2489 BFGS: 232 16:58:22 -906.507331 0.2491 BFGS: 233 16:58:22 -906.511271 0.2494 BFGS: 234 16:58:23 -906.515226 0.2497 BFGS: 235 16:58:23 -906.519197 0.2499 BFGS: 236 16:58:24 -906.523181 0.2502 BFGS: 237 16:58:24 -906.527181 0.2504 BFGS: 238 16:58:25 -906.531195 0.2507 BFGS: 239 16:58:25 -906.535224 0.2509 BFGS: 240 16:58:26 -906.539267 0.2511 BFGS: 241 16:58:27 -906.543324 0.2514 BFGS: 242 16:58:27 -906.547396 0.2516 BFGS: 243 16:58:28 -906.551482 0.2518 BFGS: 244 16:58:28 -906.555582 0.2520 BFGS: 245 16:58:29 -906.559696 0.2522 BFGS: 246 16:58:29 -906.563825 0.2524 BFGS: 247 16:58:30 -906.567967 0.2526 BFGS: 248 16:58:30 -906.572123 0.2527 BFGS: 249 16:58:31 -906.576294 0.2529 BFGS: 250 16:58:32 -906.580478 0.2531 BFGS: 251 16:58:32 -906.584676 0.2532 BFGS: 252 16:58:32 -906.588888 0.2534 BFGS: 253 16:58:32 -906.593113 0.2535 BFGS: 254 16:58:32 -906.597352 0.2536 BFGS: 255 16:58:33 -906.601605 0.2538 BFGS: 256 16:58:33 -906.605872 0.2539 BFGS: 257 16:58:33 -906.610152 0.2540 BFGS: 258 16:58:34 -906.614445 0.2541 BFGS: 259 16:58:34 -906.618752 0.2542 BFGS: 260 16:58:35 -906.623073 0.2543 BFGS: 261 16:58:35 -906.627406 0.2544 BFGS: 262 16:58:36 -906.631754 0.2545 BFGS: 263 16:58:36 -906.636114 0.2545 BFGS: 264 16:58:36 -906.640488 0.2546 BFGS: 265 16:58:37 -906.644876 0.2546 BFGS: 266 16:58:38 -906.649276 0.2547 BFGS: 267 16:58:38 -906.653690 0.2547 BFGS: 268 16:58:39 -906.658117 0.2548 BFGS: 269 16:58:39 -906.662557 0.2548 BFGS: 270 16:58:40 -906.667011 0.2548 BFGS: 271 16:58:40 -906.671478 0.2548 BFGS: 272 16:58:41 -906.675957 0.2548 BFGS: 273 16:58:41 -906.680450 0.2548 BFGS: 274 16:58:42 -906.684956 0.2548 BFGS: 275 16:58:42 -906.689475 0.2548 BFGS: 276 16:58:43 -906.694008 0.2547 BFGS: 277 16:58:43 -906.698553 0.2547 BFGS: 278 16:58:44 -906.703111 0.2546 BFGS: 279 16:58:44 -906.707682 0.2546 BFGS: 280 16:58:44 -906.712267 0.2545 BFGS: 281 16:58:45 -906.716864 0.2545 BFGS: 282 16:58:45 -906.721474 0.2544 BFGS: 283 16:58:46 -906.726098 0.2543 BFGS: 284 16:58:46 -906.730734 0.2542 BFGS: 285 16:58:47 -906.735384 0.2541 BFGS: 286 16:58:47 -906.740046 0.2540 BFGS: 287 16:58:47 -906.744721 0.2538 BFGS: 288 16:58:48 -906.749409 0.2537 BFGS: 289 16:58:48 -906.754111 0.2536 BFGS: 290 16:58:49 -906.758825 0.2534 BFGS: 291 16:58:49 -906.763552 0.2532 BFGS: 292 16:58:49 -906.768292 0.2531 BFGS: 293 16:58:50 -906.773045 0.2529 BFGS: 294 16:58:50 -906.777811 0.2527 BFGS: 295 16:58:51 -906.782591 0.2525 BFGS: 296 16:58:51 -906.787383 0.2523 BFGS: 297 16:58:52 -906.792188 0.2521 BFGS: 298 16:58:52 -906.797006 0.2519 BFGS: 299 16:58:52 -906.801837 0.2516 BFGS: 300 16:58:53 -906.806681 0.2514 BFGS: 301 16:58:53 -906.811538 0.2511 BFGS: 302 16:58:54 -906.816408 0.2508 BFGS: 303 16:58:54 -906.821291 0.2506 BFGS: 304 16:58:55 -906.826188 0.2503 BFGS: 305 16:58:55 -906.831097 0.2500 BFGS: 306 16:58:56 -906.836019 0.2497 BFGS: 307 16:58:56 -906.840955 0.2493 BFGS: 308 16:58:57 -906.845904 0.2490 BFGS: 309 16:58:57 -906.850865 0.2487 BFGS: 310 16:58:58 -906.855840 0.2483 BFGS: 311 16:58:58 -906.860829 0.2480 BFGS: 312 16:58:58 -906.865830 0.2476 BFGS: 313 16:58:59 -906.870845 0.2472 BFGS: 314 16:58:59 -906.875872 0.2468 BFGS: 315 16:59:00 -906.880914 0.2464 BFGS: 316 16:59:00 -906.885968 0.2459 BFGS: 317 16:59:01 -906.891036 0.2455 BFGS: 318 16:59:02 -906.896117 0.2451 BFGS: 319 16:59:02 -906.901212 0.2446 BFGS: 320 16:59:02 -906.906320 0.2441 BFGS: 321 16:59:03 -906.911441 0.2436 BFGS: 322 16:59:03 -906.916577 0.2431 BFGS: 323 16:59:04 -906.921725 0.2426 BFGS: 324 16:59:04 -906.926887 0.2421 BFGS: 325 16:59:05 -906.932063 0.2415 BFGS: 326 16:59:05 -906.937253 0.2410 BFGS: 327 16:59:05 -906.942456 0.2404 BFGS: 328 16:59:06 -906.947673 0.2398 BFGS: 329 16:59:06 -906.952904 0.2392 BFGS: 330 16:59:07 -906.958148 0.2386 BFGS: 331 16:59:07 -906.963407 0.2380 BFGS: 332 16:59:08 -906.968679 0.2373 BFGS: 333 16:59:08 -906.973966 0.2367 BFGS: 334 16:59:09 -906.979267 0.2360 BFGS: 335 16:59:09 -906.984581 0.2353 BFGS: 336 16:59:10 -906.989910 0.2346 BFGS: 337 16:59:11 -906.995254 0.2339 BFGS: 338 16:59:11 -907.000611 0.2331 BFGS: 339 16:59:12 -907.005983 0.2324 BFGS: 340 16:59:13 -907.011369 0.2316 BFGS: 341 16:59:13 -907.016770 0.2308 BFGS: 342 16:59:14 -907.022186 0.2300 BFGS: 343 16:59:14 -907.027616 0.2292 BFGS: 344 16:59:15 -907.033061 0.2283 BFGS: 345 16:59:15 -907.038521 0.2274 BFGS: 346 16:59:16 -907.043996 0.2266 BFGS: 347 16:59:16 -907.049486 0.2257 BFGS: 348 16:59:17 -907.054991 0.2247 BFGS: 349 16:59:17 -907.060511 0.2238 BFGS: 350 16:59:18 -907.066047 0.2228 BFGS: 351 16:59:18 -907.071598 0.2218 BFGS: 352 16:59:19 -907.077165 0.2208 BFGS: 353 16:59:20 -907.082747 0.2198 BFGS: 354 16:59:20 -907.088345 0.2187 BFGS: 355 16:59:21 -907.093959 0.2177 BFGS: 356 16:59:21 -907.099590 0.2166 BFGS: 357 16:59:22 -907.105236 0.2154 BFGS: 358 16:59:22 -907.110899 0.2143 BFGS: 359 16:59:23 -907.116578 0.2131 BFGS: 360 16:59:24 -907.122275 0.2119 BFGS: 361 16:59:24 -907.127987 0.2107 BFGS: 362 16:59:25 -907.133717 0.2094 BFGS: 363 16:59:25 -907.139465 0.2081 BFGS: 364 16:59:26 -907.145229 0.2068 BFGS: 365 16:59:26 -907.151012 0.2055 BFGS: 366 16:59:27 -907.156812 0.2041 BFGS: 367 16:59:28 -907.162630 0.2027 BFGS: 368 16:59:28 -907.168467 0.2013 BFGS: 369 16:59:28 -907.174322 0.1998 BFGS: 370 16:59:29 -907.180196 0.1983 BFGS: 371 16:59:29 -907.186089 0.1968 BFGS: 372 16:59:30 -907.192002 0.1953 BFGS: 373 16:59:30 -907.197934 0.1937 BFGS: 374 16:59:31 -907.203887 0.1920 BFGS: 375 16:59:31 -907.209860 0.1903 BFGS: 376 16:59:32 -907.215854 0.1886 BFGS: 377 16:59:32 -907.221870 0.1869 BFGS: 378 16:59:33 -907.227907 0.1851 BFGS: 379 16:59:34 -907.233966 0.1832 BFGS: 380 16:59:34 -907.240049 0.1813 BFGS: 381 16:59:34 -907.246154 0.1794 BFGS: 382 16:59:35 -907.252284 0.1774 BFGS: 383 16:59:35 -907.258438 0.1754 BFGS: 384 16:59:36 -907.264618 0.1733 BFGS: 385 16:59:36 -907.270823 0.1711 BFGS: 386 16:59:36 -907.277056 0.1689 BFGS: 387 16:59:37 -907.283316 0.1666 BFGS: 388 16:59:37 -907.289605 0.1642 BFGS: 389 16:59:37 -907.295924 0.1618 BFGS: 390 16:59:38 -907.302274 0.1593 BFGS: 391 16:59:38 -907.308657 0.1567 BFGS: 392 16:59:38 -907.315073 0.1540 BFGS: 393 16:59:39 -907.321524 0.1516 BFGS: 394 16:59:39 -907.328012 0.1535 BFGS: 395 16:59:39 -907.334540 0.1553 BFGS: 396 16:59:40 -907.341108 0.1573 BFGS: 397 16:59:40 -907.347720 0.1593 BFGS: 398 16:59:40 -907.354378 0.1613 BFGS: 399 16:59:41 -907.361082 0.1637 BFGS: 400 16:59:41 -907.367840 0.1658 BFGS: 401 16:59:41 -907.374650 0.1681 BFGS: 402 16:59:42 -907.381537 0.1704 BFGS: 403 16:59:42 -907.388464 0.1732 BFGS: 404 16:59:43 -907.395322 0.1756 BFGS: 405 16:59:43 -907.401775 0.1785 BFGS: 406 16:59:43 -907.407789 0.1807 BFGS: 407 16:59:44 -907.413469 0.1836 BFGS: 408 16:59:44 -907.418759 0.1854 BFGS: 409 16:59:44 -907.423793 0.1883 BFGS: 410 16:59:45 -907.428482 0.1895 BFGS: 411 16:59:45 -907.432994 0.1925 BFGS: 412 16:59:45 -907.437201 0.1930 BFGS: 413 16:59:46 -907.441307 0.1959 BFGS: 414 16:59:46 -907.445148 0.1957 BFGS: 415 16:59:46 -907.448948 0.1983 BFGS: 416 16:59:47 -907.452541 0.1978 BFGS: 417 16:59:47 -907.456129 0.1997 BFGS: 418 16:59:47 -907.459583 0.1991 BFGS: 419 16:59:48 -907.463057 0.2002 BFGS: 420 16:59:48 -907.466470 0.1994 BFGS: 421 16:59:48 -907.469929 0.1996 BFGS: 422 16:59:49 -907.473389 0.1986 BFGS: 423 16:59:49 -907.476917 0.1982 BFGS: 424 16:59:49 -907.480503 0.1968 BFGS: 425 16:59:50 -907.484153 0.1959 BFGS: 426 16:59:50 -907.487377 0.1939 BFGS: 427 16:59:50 -907.490363 0.1924 BFGS: 428 16:59:51 -907.493120 0.1905 BFGS: 429 16:59:51 -907.495728 0.1887 BFGS: 430 16:59:52 -907.498206 0.1867 BFGS: 431 16:59:52 -907.500589 0.1848 BFGS: 432 16:59:53 -907.502887 0.1827 BFGS: 433 16:59:53 -907.505115 0.1806 BFGS: 434 16:59:54 -907.507278 0.1785 BFGS: 435 16:59:54 -907.509384 0.1763 BFGS: 436 16:59:54 -907.511434 0.1741 BFGS: 437 16:59:55 -907.513430 0.1718 BFGS: 438 16:59:55 -907.515375 0.1694 BFGS: 439 16:59:55 -907.517268 0.1670 BFGS: 440 16:59:56 -907.519110 0.1641 BFGS: 441 16:59:56 -907.520914 0.1619 BFGS: 442 16:59:56 -907.522644 0.1592 BFGS: 443 16:59:57 -907.524331 0.1566 BFGS: 444 16:59:57 -907.525966 0.1538 BFGS: 445 16:59:57 -907.527557 0.1511 BFGS: 446 16:59:57 -907.529104 0.1482 BFGS: 447 16:59:58 -907.530615 0.1452 BFGS: 448 16:59:58 -907.532099 0.1421 BFGS: 449 16:59:58 -907.533571 0.1388 BFGS: 450 16:59:58 -907.535052 0.1353 BFGS: 451 16:59:58 -907.536576 0.1316 BFGS: 452 16:59:58 -907.538192 0.1275 BFGS: 453 16:59:59 -907.539981 0.1229 BFGS: 454 16:59:59 -907.542082 0.1177 BFGS: 455 16:59:59 -907.544572 0.1118 BFGS: 456 16:59:59 -907.547226 0.1062 BFGS: 457 16:59:59 -907.550186 0.1008 BFGS: 458 16:59:59 -907.553533 0.0957 BFGS: 459 16:59:59 -907.557300 0.0909 BFGS: 460 17:00:00 -907.561488 0.0863 BFGS: 461 17:00:00 -907.566079 0.0820 BFGS: 462 17:00:00 -907.571045 0.0779 BFGS: 463 17:00:00 -907.576354 0.0739 BFGS: 464 17:00:00 -907.581972 0.0702 BFGS: 465 17:00:00 -907.587535 0.0707 BFGS: 466 17:00:01 -907.592823 0.0713 BFGS: 467 17:00:01 -907.597959 0.0718 BFGS: 468 17:00:01 -907.602889 0.0717 BFGS: 469 17:00:01 -907.607708 0.0716 BFGS: 470 17:00:01 -907.612423 0.0712 BFGS: 471 17:00:01 -907.617053 0.0708 BFGS: 472 17:00:02 -907.621607 0.0703 BFGS: 473 17:00:02 -907.626087 0.0696 BFGS: 474 17:00:02 -907.630499 0.0688 BFGS: 475 17:00:02 -907.634845 0.0680 BFGS: 476 17:00:03 -907.639126 0.0670 BFGS: 477 17:00:03 -907.643342 0.0660 BFGS: 478 17:00:03 -907.647493 0.0648 BFGS: 479 17:00:04 -907.651577 0.0636 BFGS: 480 17:00:04 -907.655592 0.0624 BFGS: 481 17:00:05 -907.659536 0.0611 BFGS: 482 17:00:05 -907.663407 0.0597 BFGS: 483 17:00:05 -907.667203 0.0582 BFGS: 484 17:00:05 -907.670920 0.0567 BFGS: 485 17:00:06 -907.674555 0.0552 BFGS: 486 17:00:06 -907.678106 0.0536 BFGS: 487 17:00:07 -907.681569 0.0519 BFGS: 488 17:00:07 -907.684941 0.0502 BFGS: 489 17:00:07 -907.688218 0.0485 BFGS: 490 17:00:08 -907.691398 0.0467 BFGS: 491 17:00:08 -907.694476 0.0449 BFGS: 492 17:00:09 -907.697449 0.0430 BFGS: 493 17:00:09 -907.700312 0.0411 BFGS: 494 17:00:10 -907.703064 0.0392 BFGS: 495 17:00:10 -907.705699 0.0372 BFGS: 496 17:00:10 -907.708213 0.0352 BFGS: 497 17:00:11 -907.710603 0.0331 BFGS: 498 17:00:11 -907.712863 0.0310 BFGS: 499 17:00:11 -907.714991 0.0289 BFGS: 500 17:00:12 -907.716981 0.0267 BFGS: 501 17:00:12 -907.718829 0.0245 BFGS: 502 17:00:13 -907.720529 0.0223 BFGS: 503 17:00:13 -907.722076 0.0200 BFGS: 504 17:00:13 -907.723464 0.0176 BFGS: 505 17:00:13 -907.724688 0.0153 BFGS: 506 17:00:14 -907.725739 0.0128 BFGS: 507 17:00:14 -907.726612 0.0108 BFGS: 508 17:00:14 -907.727295 0.0089 BFGS: 509 17:00:15 -907.727778 0.0069 BFGS: 510 17:00:15 -907.728043 0.0046 BFGS: 511 17:00:16 -907.728088 0.0030 BFGS: 512 17:00:16 -907.728093 0.0027 BFGS: 513 17:00:17 -907.728117 0.0010 BFGS: 514 17:00:17 -907.728119 0.0005 BFGS: 515 17:00:17 -907.728120 0.0003 BFGS: 516 17:00:18 -907.728120 0.0002 BFGS: 517 17:00:18 -907.728120 0.0003 BFGS: 518 17:00:19 -907.728120 0.0002 BFGS: 519 17:00:19 -907.728120 0.0001 BFGS: 520 17:00:20 -907.728120 0.0001 BFGS: 521 17:00:20 -907.728120 0.0002 BFGS: 522 17:00:20 -907.728120 0.0002 BFGS: 523 17:00:21 -907.728120 0.0001 BFGS: 524 17:00:21 -907.728120 0.0000 BFGS: 525 17:00:21 -907.728120 0.0000 BFGS: 526 17:00:22 -907.728120 0.0000 BFGS: 527 17:00:22 -907.728120 0.0000 BFGS: 528 17:00:22 -907.728120 0.0000 BFGS: 529 17:00:23 -907.728120 0.0000 BFGS: 530 17:00:23 -907.728120 0.0000 BFGS: 531 17:00:24 -907.728120 0.0000 BFGS: 532 17:00:24 -907.728120 0.0000 BFGS: 533 17:00:24 -907.728120 0.0000 BFGS: 534 17:00:25 -907.728120 0.0000 BFGS: 535 17:00:25 -907.728120 0.0000 BFGS: 536 17:00:26 -907.728120 0.0000 BFGS: 537 17:00:26 -907.728120 0.0000 BFGS: 538 17:00:26 -907.728120 0.0000 BFGS: 539 17:00:27 -907.728120 0.0000 BFGS: 540 17:00:27 -907.728120 0.0000 BFGS: 541 17:00:28 -907.728120 0.0000 BFGS: 542 17:00:28 -907.728120 0.0000 BFGS: 543 17:00:29 -907.728120 0.0000 Minimization converged after 543 steps. Maximum force component: 8.262842121939647e-09 eV/Angstrom Maximum stress component: 6.94773003083438e-11 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'] basis = [[6.00868633e-35 5.88705703e-01 8.87324889e-02] [2.14322011e-35 4.11294297e-01 8.87324889e-02] [0.00000000e+00 5.88705703e-01 9.11267511e-01] [0.00000000e+00 4.11294297e-01 9.11267511e-01] [5.00000000e-01 8.87057032e-02 5.88732489e-01] [5.00000000e-01 9.11294297e-01 5.88732489e-01] [5.00000000e-01 8.87057032e-02 4.11267511e-01] [5.00000000e-01 9.11294297e-01 4.11267511e-01] [7.52018615e-01 9.20271126e-01 1.94349764e-16] [2.47981385e-01 7.97288742e-02 1.94349764e-16] [2.47981385e-01 9.20271126e-01 1.94349764e-16] [7.52018615e-01 7.97288742e-02 1.94349764e-16] [2.52018615e-01 4.20271126e-01 5.00000000e-01] [7.47981385e-01 5.79728874e-01 5.00000000e-01] [7.47981385e-01 4.20271126e-01 5.00000000e-01] [2.52018615e-01 5.79728874e-01 5.00000000e-01] [9.42876436e-01 0.00000000e+00 4.11078983e-01] [5.71235640e-02 0.00000000e+00 4.11078983e-01] [5.71235640e-02 0.00000000e+00 5.88921017e-01] [9.42876436e-01 0.00000000e+00 5.88921017e-01] [4.42876436e-01 5.00000000e-01 9.11078983e-01] [5.57123564e-01 5.00000000e-01 9.11078983e-01] [5.57123564e-01 5.00000000e-01 8.89210169e-02] [4.42876436e-01 5.00000000e-01 8.89210169e-02] [3.16629981e-01 4.19745625e-01 7.56043769e-01] [6.83370019e-01 5.80254375e-01 7.56043769e-01] [6.83370019e-01 4.19745625e-01 2.43956231e-01] [3.16629981e-01 5.80254375e-01 2.43956231e-01] [8.16629981e-01 9.19745625e-01 2.56043769e-01] [1.83370019e-01 8.02543750e-02 2.56043769e-01] [1.83370019e-01 9.19745625e-01 7.43956231e-01] [8.16629981e-01 8.02543750e-02 7.43956231e-01] [6.83370019e-01 5.80254375e-01 2.43956231e-01] [3.16629981e-01 4.19745625e-01 2.43956231e-01] [3.16629981e-01 5.80254375e-01 7.56043769e-01] [6.83370019e-01 4.19745625e-01 7.56043769e-01] [1.83370019e-01 8.02543750e-02 7.43956231e-01] [8.16629981e-01 9.19745625e-01 7.43956231e-01] [8.16629981e-01 8.02543750e-02 2.56043769e-01] [1.83370019e-01 9.19745625e-01 2.56043769e-01] [3.96780709e-01 3.70175742e-01 8.38911923e-01] [6.03219291e-01 6.29824258e-01 8.38911923e-01] [6.03219291e-01 3.70175742e-01 1.61088077e-01] [3.96780709e-01 6.29824258e-01 1.61088077e-01] [8.96780709e-01 8.70175742e-01 3.38911923e-01] [1.03219291e-01 1.29824258e-01 3.38911923e-01] [1.03219291e-01 8.70175742e-01 6.61088077e-01] [8.96780709e-01 1.29824258e-01 6.61088077e-01] [6.03219291e-01 6.29824258e-01 1.61088077e-01] [3.96780709e-01 3.70175742e-01 1.61088077e-01] [3.96780709e-01 6.29824258e-01 8.38911923e-01] [6.03219291e-01 3.70175742e-01 8.38911923e-01] [1.03219291e-01 1.29824258e-01 6.61088077e-01] [8.96780709e-01 8.70175742e-01 6.61088077e-01] [8.96780709e-01 1.29824258e-01 3.38911923e-01] [1.03219291e-01 8.70175742e-01 3.38911923e-01] [2.85041256e-01 3.40758322e-01 6.27220592e-01] [7.14958744e-01 6.59241678e-01 6.27220592e-01] [7.14958744e-01 3.40758322e-01 3.72779408e-01] [2.85041256e-01 6.59241678e-01 3.72779408e-01] [7.85041256e-01 8.40758322e-01 1.27220592e-01] [2.14958744e-01 1.59241678e-01 1.27220592e-01] [2.14958744e-01 8.40758322e-01 8.72779408e-01] [7.85041256e-01 1.59241678e-01 8.72779408e-01] [7.14958744e-01 6.59241678e-01 3.72779408e-01] [2.85041256e-01 3.40758322e-01 3.72779408e-01] [2.85041256e-01 6.59241678e-01 6.27220592e-01] [7.14958744e-01 3.40758322e-01 6.27220592e-01] [2.14958744e-01 1.59241678e-01 8.72779408e-01] [7.85041256e-01 8.40758322e-01 8.72779408e-01] [7.85041256e-01 1.59241678e-01 1.27220592e-01] [2.14958744e-01 8.40758322e-01 1.27220592e-01] [4.47714593e-01 2.43363056e-01 7.87774945e-01] [5.52285407e-01 7.56636944e-01 7.87774945e-01] [5.52285407e-01 2.43363056e-01 2.12225055e-01] [4.47714593e-01 7.56636944e-01 2.12225055e-01] [9.47714593e-01 7.43363056e-01 2.87774945e-01] [5.22854067e-02 2.56636944e-01 2.87774945e-01] [5.22854067e-02 7.43363056e-01 7.12225055e-01] [9.47714593e-01 2.56636944e-01 7.12225055e-01] [5.52285407e-01 7.56636944e-01 2.12225055e-01] [4.47714593e-01 2.43363056e-01 2.12225055e-01] [4.47714593e-01 7.56636944e-01 7.87774945e-01] [5.52285407e-01 2.43363056e-01 7.87774945e-01] [5.22854067e-02 2.56636944e-01 7.12225055e-01] [9.47714593e-01 7.43363056e-01 7.12225055e-01] [9.47714593e-01 2.56636944e-01 2.87774945e-01] [5.22854067e-02 7.43363056e-01 2.87774945e-01] [3.36494116e-01 2.11097956e-01 5.80082826e-01] [6.63505884e-01 7.88902044e-01 5.80082826e-01] [6.63505884e-01 2.11097956e-01 4.19917174e-01] [3.36494116e-01 7.88902044e-01 4.19917174e-01] [8.36494116e-01 7.11097956e-01 8.00828258e-02] [1.63505884e-01 2.88902044e-01 8.00828258e-02] [1.63505884e-01 7.11097956e-01 9.19917174e-01] [8.36494116e-01 2.88902044e-01 9.19917174e-01] [6.63505884e-01 7.88902044e-01 4.19917174e-01] [3.36494116e-01 2.11097956e-01 4.19917174e-01] [3.36494116e-01 7.88902044e-01 5.80082826e-01] [6.63505884e-01 2.11097956e-01 5.80082826e-01] [1.63505884e-01 2.88902044e-01 9.19917174e-01] [8.36494116e-01 7.11097956e-01 9.19917174e-01] [8.36494116e-01 2.88902044e-01 8.00828258e-02] [1.63505884e-01 7.11097956e-01 8.00828258e-02] [4.16906035e-01 1.60892296e-01 6.61976697e-01] [5.83093965e-01 8.39107704e-01 6.61976697e-01] [5.83093965e-01 1.60892296e-01 3.38023303e-01] [4.16906035e-01 8.39107704e-01 3.38023303e-01] [9.16906035e-01 6.60892296e-01 1.61976697e-01] [8.30939648e-02 3.39107704e-01 1.61976697e-01] [8.30939648e-02 6.60892296e-01 8.38023303e-01] [9.16906035e-01 3.39107704e-01 8.38023303e-01] [5.83093965e-01 8.39107704e-01 3.38023303e-01] [4.16906035e-01 1.60892296e-01 3.38023303e-01] [4.16906035e-01 8.39107704e-01 6.61976697e-01] [5.83093965e-01 1.60892296e-01 6.61976697e-01] [8.30939648e-02 3.39107704e-01 8.38023303e-01] [9.16906035e-01 6.60892296e-01 8.38023303e-01] [9.16906035e-01 3.39107704e-01 1.61976697e-01] [8.30939648e-02 6.60892296e-01 1.61976697e-01]] cellpar = Cell([[14.190126926973011, 0.0, 0.0], [0.0, 9.173837965232337, -1.7641557260110282e-33], [0.0, 2.243612623545292e-31, 9.197272959677711]]) forces = [[ 0.00000000e+00 -1.92561719e-09 3.87710727e-09] [ 0.00000000e+00 1.92561719e-09 3.87710727e-09] [ 0.00000000e+00 -1.92561719e-09 -3.87710727e-09] [ 0.00000000e+00 1.92561719e-09 -3.87710727e-09] [ 0.00000000e+00 -1.92561719e-09 3.87710727e-09] [ 0.00000000e+00 1.92561719e-09 3.87710727e-09] [ 0.00000000e+00 -1.92561719e-09 -3.87710727e-09] [ 0.00000000e+00 1.92561719e-09 -3.87710727e-09] [ 2.66171235e-09 8.55342007e-10 -1.64484756e-43] [-2.66171235e-09 -8.55342007e-10 1.64484756e-43] [-2.66171235e-09 8.55342007e-10 -1.64484756e-43] [ 2.66171235e-09 -8.55342007e-10 1.64484756e-43] [ 2.66171235e-09 8.55342007e-10 -1.64484756e-43] [-2.66171235e-09 -8.55342007e-10 1.64484756e-43] [-2.66171235e-09 8.55342007e-10 -1.64484756e-43] [ 2.66171235e-09 -8.55342007e-10 1.64484756e-43] [ 8.26284212e-09 -5.61116327e-41 -2.30019210e-09] [-8.26284212e-09 -5.61116327e-41 -2.30019210e-09] [-8.26284212e-09 5.61116327e-41 2.30019210e-09] [ 8.26284212e-09 5.61116327e-41 2.30019210e-09] [ 8.26284212e-09 -5.61116327e-41 -2.30019210e-09] [-8.26284212e-09 -5.61116327e-41 -2.30019210e-09] [-8.26284212e-09 5.61116327e-41 2.30019210e-09] [ 8.26284212e-09 5.61116327e-41 2.30019210e-09] [ 6.00843533e-10 1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 -1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 -1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 -1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 -1.71189342e-11 1.76362312e-09] [-6.00843533e-10 -1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 -1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 -1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 -1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 1.71189342e-11 -1.76362312e-09] [-4.40772739e-09 -1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 -1.11534442e-10 2.47753458e-09] [-4.40772739e-09 1.11534442e-10 2.47753458e-09] [-4.40772739e-09 -1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 -1.11534442e-10 2.47753458e-09] [-4.40772739e-09 1.11534442e-10 2.47753458e-09] [ 4.40772739e-09 1.11534442e-10 2.47753458e-09] [-4.40772739e-09 -1.11534442e-10 2.47753458e-09] [-4.40772739e-09 1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 -1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 1.11534442e-10 2.47753458e-09] [-4.40772739e-09 -1.11534442e-10 2.47753458e-09] [-4.40772739e-09 1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 -1.11534442e-10 -2.47753458e-09] [ 2.45446320e-09 1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 -1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 -1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 -1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 -1.41335528e-09 1.36404255e-09] [-2.45446320e-09 -1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 -1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 -1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 -1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 1.41335528e-09 -1.36404255e-09] [ 1.54771567e-09 3.42942360e-10 2.06103935e-09] [-1.54771567e-09 -3.42942360e-10 2.06103935e-09] [-1.54771567e-09 3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 -3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 3.42942360e-10 2.06103935e-09] [-1.54771567e-09 -3.42942360e-10 2.06103935e-09] [-1.54771567e-09 3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 -3.42942360e-10 -2.06103935e-09] [-1.54771567e-09 -3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 -3.42942360e-10 2.06103935e-09] [-1.54771567e-09 3.42942360e-10 2.06103935e-09] [-1.54771567e-09 -3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 -3.42942360e-10 2.06103935e-09] [-1.54771567e-09 3.42942360e-10 2.06103935e-09] [-4.99571975e-09 3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 -3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 3.51048023e-09 4.24696036e-09] [-4.99571975e-09 -3.51048023e-09 4.24696036e-09] [-4.99571975e-09 3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 -3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 3.51048023e-09 4.24696036e-09] [-4.99571975e-09 -3.51048023e-09 4.24696036e-09] [ 4.99571975e-09 -3.51048023e-09 4.24696036e-09] [-4.99571975e-09 3.51048023e-09 4.24696036e-09] [-4.99571975e-09 -3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 -3.51048023e-09 4.24696036e-09] [-4.99571975e-09 3.51048023e-09 4.24696036e-09] [-4.99571975e-09 -3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 3.51048023e-09 -4.24696036e-09] [-3.05285572e-09 3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 -3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 -3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 -3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 -3.07564253e-09 -2.70277315e-09] [ 3.05285572e-09 -3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 -3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 -3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 -3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 3.07564253e-09 2.70277315e-09]] stress = [-6.94773003e-11 2.67775565e-11 2.05286645e-11 -9.34954105e-33 0.00000000e+00 0.00000000e+00] energy per atom = -7.46672474651656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0