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_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_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 16:55:11 -822.711423 1.4497 BFGS: 1 16:55:11 -823.540409 0.7228 BFGS: 2 16:55:11 -823.732994 0.4837 BFGS: 3 16:55:12 -823.914779 0.3201 BFGS: 4 16:55:12 -824.074173 0.2742 BFGS: 5 16:55:13 -824.127265 0.1455 BFGS: 6 16:55:14 -824.139132 0.1214 BFGS: 7 16:55:14 -824.148253 0.1209 BFGS: 8 16:55:14 -824.159985 0.1138 BFGS: 9 16:55:15 -824.173324 0.1149 BFGS: 10 16:55:15 -824.181173 0.1169 BFGS: 11 16:55:15 -824.189840 0.1239 BFGS: 12 16:55:16 -824.195634 0.1255 BFGS: 13 16:55:16 -824.198836 0.1222 BFGS: 14 16:55:17 -824.200942 0.1153 BFGS: 15 16:55:17 -824.202891 0.1053 BFGS: 16 16:55:18 -824.204479 0.0966 BFGS: 17 16:55:19 -824.205358 0.0928 BFGS: 18 16:55:19 -824.206535 0.0923 BFGS: 19 16:55:20 -824.208607 0.0930 BFGS: 20 16:55:20 -824.212720 0.0976 BFGS: 21 16:55:21 -824.217156 0.1019 BFGS: 22 16:55:22 -824.221556 0.1046 BFGS: 23 16:55:22 -824.225796 0.1047 BFGS: 24 16:55:23 -824.229979 0.1157 BFGS: 25 16:55:23 -824.234269 0.1221 BFGS: 26 16:55:24 -824.238727 0.1231 BFGS: 27 16:55:25 -824.243336 0.1203 BFGS: 28 16:55:25 -824.248055 0.1151 BFGS: 29 16:55:26 -824.252833 0.1084 BFGS: 30 16:55:26 -824.257621 0.1006 BFGS: 31 16:55:27 -824.262374 0.0923 BFGS: 32 16:55:27 -824.267049 0.0836 BFGS: 33 16:55:28 -824.271609 0.0749 BFGS: 34 16:55:28 -824.276016 0.0696 BFGS: 35 16:55:29 -824.280235 0.0662 BFGS: 36 16:55:29 -824.284230 0.0621 BFGS: 37 16:55:30 -824.287966 0.0575 BFGS: 38 16:55:30 -824.291408 0.0524 BFGS: 39 16:55:31 -824.294519 0.0467 BFGS: 40 16:55:31 -824.297264 0.0405 BFGS: 41 16:55:32 -824.299602 0.0338 BFGS: 42 16:55:32 -824.301493 0.0302 BFGS: 43 16:55:33 -824.302890 0.0316 BFGS: 44 16:55:33 -824.303734 0.0331 BFGS: 45 16:55:34 -824.303961 0.0341 BFGS: 46 16:55:34 -824.304024 0.0343 BFGS: 47 16:55:35 -824.304176 0.0345 BFGS: 48 16:55:35 -824.304235 0.0344 BFGS: 49 16:55:35 -824.304336 0.0342 BFGS: 50 16:55:36 -824.304535 0.0339 BFGS: 51 16:55:37 -824.305082 0.0335 BFGS: 52 16:55:37 -824.306421 0.0339 BFGS: 53 16:55:38 -824.307843 0.0409 BFGS: 54 16:55:38 -824.309327 0.0454 BFGS: 55 16:55:39 -824.310869 0.0486 BFGS: 56 16:55:40 -824.312454 0.0511 BFGS: 57 16:55:40 -824.314073 0.0530 BFGS: 58 16:55:41 -824.315717 0.0546 BFGS: 59 16:55:42 -824.317381 0.0559 BFGS: 60 16:55:43 -824.319060 0.0570 BFGS: 61 16:55:43 -824.320751 0.0580 BFGS: 62 16:55:44 -824.322451 0.0587 BFGS: 63 16:55:44 -824.324158 0.0594 BFGS: 64 16:55:45 -824.325870 0.0600 BFGS: 65 16:55:45 -824.327585 0.0604 BFGS: 66 16:55:45 -824.329302 0.0608 BFGS: 67 16:55:46 -824.331021 0.0612 BFGS: 68 16:55:46 -824.332737 0.0614 BFGS: 69 16:55:47 -824.334450 0.0616 BFGS: 70 16:55:48 -824.336160 0.0618 BFGS: 71 16:55:48 -824.337867 0.0619 BFGS: 72 16:55:49 -824.339568 0.0619 BFGS: 73 16:55:50 -824.341263 0.0620 BFGS: 74 16:55:50 -824.342952 0.0619 BFGS: 75 16:55:51 -824.344635 0.0619 BFGS: 76 16:55:51 -824.346309 0.0617 BFGS: 77 16:55:52 -824.347976 0.0616 BFGS: 78 16:55:53 -824.349634 0.0615 BFGS: 79 16:55:53 -824.351284 0.0613 BFGS: 80 16:55:54 -824.352925 0.0611 BFGS: 81 16:55:55 -824.354557 0.0609 BFGS: 82 16:55:55 -824.356179 0.0606 BFGS: 83 16:55:56 -824.357792 0.0604 BFGS: 84 16:55:57 -824.359395 0.0601 BFGS: 85 16:55:58 -824.360989 0.0599 BFGS: 86 16:55:59 -824.362573 0.0596 BFGS: 87 16:55:59 -824.364148 0.0593 BFGS: 88 16:56:00 -824.365712 0.0590 BFGS: 89 16:56:01 -824.367267 0.0587 BFGS: 90 16:56:01 -824.368813 0.0584 BFGS: 91 16:56:02 -824.370348 0.0581 BFGS: 92 16:56:03 -824.371874 0.0578 BFGS: 93 16:56:03 -824.373390 0.0575 BFGS: 94 16:56:04 -824.374897 0.0572 BFGS: 95 16:56:05 -824.376395 0.0569 BFGS: 96 16:56:05 -824.377883 0.0566 BFGS: 97 16:56:06 -824.379361 0.0563 BFGS: 98 16:56:07 -824.380830 0.0559 BFGS: 99 16:56:07 -824.382291 0.0556 BFGS: 100 16:56:08 -824.383742 0.0553 BFGS: 101 16:56:08 -824.385184 0.0550 BFGS: 102 16:56:09 -824.386617 0.0547 BFGS: 103 16:56:10 -824.388042 0.0543 BFGS: 104 16:56:11 -824.389458 0.0540 BFGS: 105 16:56:11 -824.390865 0.0537 BFGS: 106 16:56:12 -824.392264 0.0534 BFGS: 107 16:56:13 -824.393655 0.0531 BFGS: 108 16:56:13 -824.395037 0.0528 BFGS: 109 16:56:14 -824.396412 0.0524 BFGS: 110 16:56:15 -824.397778 0.0527 BFGS: 111 16:56:15 -824.399136 0.0534 BFGS: 112 16:56:16 -824.400487 0.0541 BFGS: 113 16:56:17 -824.401830 0.0548 BFGS: 114 16:56:17 -824.403166 0.0555 BFGS: 115 16:56:18 -824.404494 0.0561 BFGS: 116 16:56:19 -824.405814 0.0568 BFGS: 117 16:56:19 -824.407128 0.0575 BFGS: 118 16:56:20 -824.408435 0.0582 BFGS: 119 16:56:21 -824.409734 0.0588 BFGS: 120 16:56:22 -824.411027 0.0595 BFGS: 121 16:56:22 -824.412313 0.0602 BFGS: 122 16:56:23 -824.413593 0.0609 BFGS: 123 16:56:24 -824.414866 0.0615 BFGS: 124 16:56:25 -824.416133 0.0622 BFGS: 125 16:56:25 -824.417393 0.0629 BFGS: 126 16:56:26 -824.418648 0.0635 BFGS: 127 16:56:27 -824.419896 0.0642 BFGS: 128 16:56:28 -824.421139 0.0649 BFGS: 129 16:56:29 -824.422376 0.0655 BFGS: 130 16:56:29 -824.423607 0.0662 BFGS: 131 16:56:30 -824.424833 0.0669 BFGS: 132 16:56:30 -824.426053 0.0675 BFGS: 133 16:56:31 -824.427268 0.0682 BFGS: 134 16:56:32 -824.428477 0.0689 BFGS: 135 16:56:32 -824.429682 0.0695 BFGS: 136 16:56:33 -824.430882 0.0702 BFGS: 137 16:56:34 -824.432077 0.0709 BFGS: 138 16:56:34 -824.433266 0.0715 BFGS: 139 16:56:35 -824.434452 0.0722 BFGS: 140 16:56:36 -824.435632 0.0728 BFGS: 141 16:56:36 -824.436809 0.0735 BFGS: 142 16:56:37 -824.437980 0.0742 BFGS: 143 16:56:37 -824.439148 0.0748 BFGS: 144 16:56:38 -824.440311 0.0755 BFGS: 145 16:56:38 -824.441470 0.0761 BFGS: 146 16:56:39 -824.442626 0.0768 BFGS: 147 16:56:40 -824.443777 0.0775 BFGS: 148 16:56:40 -824.444924 0.0781 BFGS: 149 16:56:41 -824.446068 0.0788 BFGS: 150 16:56:42 -824.447207 0.0794 BFGS: 151 16:56:43 -824.448343 0.0801 BFGS: 152 16:56:43 -824.449476 0.0807 BFGS: 153 16:56:44 -824.450604 0.0814 BFGS: 154 16:56:45 -824.451724 0.0821 BFGS: 155 16:56:46 -824.452837 0.0827 BFGS: 156 16:56:46 -824.453944 0.0834 BFGS: 157 16:56:47 -824.455045 0.0841 BFGS: 158 16:56:48 -824.456137 0.0847 BFGS: 159 16:56:48 -824.457222 0.0853 BFGS: 160 16:56:49 -824.458299 0.0860 BFGS: 161 16:56:50 -824.459368 0.0866 BFGS: 162 16:56:50 -824.460429 0.0872 BFGS: 163 16:56:51 -824.461480 0.0877 BFGS: 164 16:56:51 -824.462523 0.0883 BFGS: 165 16:56:52 -824.463558 0.0889 BFGS: 166 16:56:52 -824.464583 0.0895 BFGS: 167 16:56:52 -824.465600 0.0900 BFGS: 168 16:56:53 -824.466608 0.0906 BFGS: 169 16:56:53 -824.467607 0.0911 BFGS: 170 16:56:54 -824.468598 0.0917 BFGS: 171 16:56:54 -824.469580 0.0922 BFGS: 172 16:56:55 -824.470554 0.0928 BFGS: 173 16:56:55 -824.471520 0.0933 BFGS: 174 16:56:56 -824.472477 0.0939 BFGS: 175 16:56:56 -824.473426 0.0944 BFGS: 176 16:56:57 -824.474368 0.0950 BFGS: 177 16:56:57 -824.475301 0.0955 BFGS: 178 16:56:57 -824.476228 0.0961 BFGS: 179 16:56:58 -824.477146 0.0966 BFGS: 180 16:56:58 -824.478058 0.0971 BFGS: 181 16:56:58 -824.478963 0.0977 BFGS: 182 16:56:59 -824.479861 0.0982 BFGS: 183 16:56:59 -824.480752 0.0988 BFGS: 184 16:57:00 -824.481636 0.0993 BFGS: 185 16:57:00 -824.482514 0.0998 BFGS: 186 16:57:00 -824.483387 0.1004 BFGS: 187 16:57:01 -824.484253 0.1009 BFGS: 188 16:57:02 -824.485113 0.1015 BFGS: 189 16:57:03 -824.485968 0.1020 BFGS: 190 16:57:03 -824.486817 0.1026 BFGS: 191 16:57:04 -824.487660 0.1031 BFGS: 192 16:57:05 -824.488499 0.1036 BFGS: 193 16:57:05 -824.489333 0.1042 BFGS: 194 16:57:06 -824.490161 0.1047 BFGS: 195 16:57:07 -824.490985 0.1053 BFGS: 196 16:57:07 -824.491805 0.1058 BFGS: 197 16:57:08 -824.492620 0.1063 BFGS: 198 16:57:08 -824.493431 0.1069 BFGS: 199 16:57:09 -824.494237 0.1074 BFGS: 200 16:57:09 -824.495040 0.1080 BFGS: 201 16:57:09 -824.495838 0.1085 BFGS: 202 16:57:10 -824.496633 0.1091 BFGS: 203 16:57:10 -824.497425 0.1096 BFGS: 204 16:57:10 -824.498212 0.1101 BFGS: 205 16:57:11 -824.498997 0.1107 BFGS: 206 16:57:11 -824.499778 0.1112 BFGS: 207 16:57:12 -824.500550 0.1118 BFGS: 208 16:57:12 -824.501314 0.1124 BFGS: 209 16:57:12 -824.502071 0.1131 BFGS: 210 16:57:13 -824.502822 0.1137 BFGS: 211 16:57:13 -824.503567 0.1143 BFGS: 212 16:57:14 -824.504304 0.1148 BFGS: 213 16:57:14 -824.505033 0.1153 BFGS: 214 16:57:14 -824.505755 0.1158 BFGS: 215 16:57:15 -824.506470 0.1163 BFGS: 216 16:57:15 -824.507177 0.1168 BFGS: 217 16:57:15 -824.507877 0.1173 BFGS: 218 16:57:16 -824.508569 0.1177 BFGS: 219 16:57:17 -824.509254 0.1181 BFGS: 220 16:57:17 -824.509932 0.1186 BFGS: 221 16:57:17 -824.510603 0.1190 BFGS: 222 16:57:18 -824.511268 0.1194 BFGS: 223 16:57:18 -824.511927 0.1198 BFGS: 224 16:57:19 -824.512579 0.1202 BFGS: 225 16:57:19 -824.513226 0.1206 BFGS: 226 16:57:19 -824.513868 0.1209 BFGS: 227 16:57:19 -824.514504 0.1213 BFGS: 228 16:57:19 -824.515136 0.1217 BFGS: 229 16:57:20 -824.515764 0.1220 BFGS: 230 16:57:20 -824.516389 0.1224 BFGS: 231 16:57:20 -824.517009 0.1227 BFGS: 232 16:57:20 -824.517627 0.1231 BFGS: 233 16:57:21 -824.518242 0.1235 BFGS: 234 16:57:21 -824.518854 0.1238 BFGS: 235 16:57:21 -824.519465 0.1241 BFGS: 236 16:57:21 -824.520074 0.1245 BFGS: 237 16:57:22 -824.520681 0.1248 BFGS: 238 16:57:22 -824.521288 0.1252 BFGS: 239 16:57:22 -824.521894 0.1255 BFGS: 240 16:57:23 -824.522499 0.1259 BFGS: 241 16:57:23 -824.523104 0.1262 BFGS: 242 16:57:24 -824.523707 0.1266 BFGS: 243 16:57:24 -824.524310 0.1270 BFGS: 244 16:57:24 -824.524917 0.1274 BFGS: 245 16:57:25 -824.525527 0.1278 BFGS: 246 16:57:25 -824.526142 0.1282 BFGS: 247 16:57:26 -824.526762 0.1285 BFGS: 248 16:57:26 -824.527385 0.1289 BFGS: 249 16:57:27 -824.528014 0.1292 BFGS: 250 16:57:27 -824.528647 0.1295 BFGS: 251 16:57:27 -824.529285 0.1299 BFGS: 252 16:57:28 -824.529927 0.1302 BFGS: 253 16:57:28 -824.530574 0.1305 BFGS: 254 16:57:28 -824.531226 0.1307 BFGS: 255 16:57:29 -824.531883 0.1310 BFGS: 256 16:57:29 -824.532545 0.1313 BFGS: 257 16:57:29 -824.533211 0.1316 BFGS: 258 16:57:29 -824.533882 0.1318 BFGS: 259 16:57:30 -824.534557 0.1321 BFGS: 260 16:57:30 -824.535237 0.1323 BFGS: 261 16:57:30 -824.535921 0.1326 BFGS: 262 16:57:30 -824.536609 0.1329 BFGS: 263 16:57:31 -824.537301 0.1331 BFGS: 264 16:57:31 -824.537997 0.1334 BFGS: 265 16:57:31 -824.538697 0.1336 BFGS: 266 16:57:31 -824.539400 0.1339 BFGS: 267 16:57:31 -824.540106 0.1341 BFGS: 268 16:57:31 -824.540815 0.1344 BFGS: 269 16:57:31 -824.541527 0.1347 BFGS: 270 16:57:32 -824.542242 0.1349 BFGS: 271 16:57:32 -824.542958 0.1352 BFGS: 272 16:57:32 -824.543677 0.1355 BFGS: 273 16:57:32 -824.544397 0.1357 BFGS: 274 16:57:32 -824.545119 0.1360 BFGS: 275 16:57:32 -824.545841 0.1363 BFGS: 276 16:57:32 -824.546566 0.1366 BFGS: 277 16:57:32 -824.547294 0.1368 BFGS: 278 16:57:32 -824.548027 0.1371 BFGS: 279 16:57:33 -824.548766 0.1374 BFGS: 280 16:57:33 -824.549512 0.1376 BFGS: 281 16:57:33 -824.550266 0.1379 BFGS: 282 16:57:33 -824.551029 0.1381 BFGS: 283 16:57:33 -824.551802 0.1384 BFGS: 284 16:57:33 -824.552586 0.1386 BFGS: 285 16:57:33 -824.553382 0.1388 BFGS: 286 16:57:33 -824.554190 0.1391 BFGS: 287 16:57:33 -824.555011 0.1393 BFGS: 288 16:57:34 -824.555846 0.1395 BFGS: 289 16:57:34 -824.556695 0.1397 BFGS: 290 16:57:34 -824.557559 0.1399 BFGS: 291 16:57:34 -824.558438 0.1401 BFGS: 292 16:57:34 -824.559332 0.1403 BFGS: 293 16:57:34 -824.560242 0.1405 BFGS: 294 16:57:34 -824.561169 0.1407 BFGS: 295 16:57:34 -824.562112 0.1408 BFGS: 296 16:57:34 -824.563072 0.1410 BFGS: 297 16:57:35 -824.564049 0.1412 BFGS: 298 16:57:35 -824.565043 0.1414 BFGS: 299 16:57:35 -824.566054 0.1415 BFGS: 300 16:57:35 -824.567082 0.1417 BFGS: 301 16:57:35 -824.568127 0.1418 BFGS: 302 16:57:35 -824.569190 0.1420 BFGS: 303 16:57:35 -824.570270 0.1421 BFGS: 304 16:57:35 -824.571366 0.1423 BFGS: 305 16:57:35 -824.572480 0.1424 BFGS: 306 16:57:35 -824.573611 0.1426 BFGS: 307 16:57:35 -824.574758 0.1427 BFGS: 308 16:57:36 -824.575922 0.1429 BFGS: 309 16:57:36 -824.577101 0.1430 BFGS: 310 16:57:36 -824.578297 0.1431 BFGS: 311 16:57:36 -824.579507 0.1433 BFGS: 312 16:57:36 -824.580730 0.1434 BFGS: 313 16:57:36 -824.581952 0.1436 BFGS: 314 16:57:36 -824.583174 0.1438 BFGS: 315 16:57:36 -824.584397 0.1439 BFGS: 316 16:57:36 -824.585620 0.1441 BFGS: 317 16:57:37 -824.586844 0.1443 BFGS: 318 16:57:37 -824.588068 0.1444 BFGS: 319 16:57:37 -824.589293 0.1446 BFGS: 320 16:57:37 -824.590518 0.1448 BFGS: 321 16:57:37 -824.591744 0.1449 BFGS: 322 16:57:37 -824.592971 0.1451 BFGS: 323 16:57:37 -824.594198 0.1453 BFGS: 324 16:57:37 -824.595425 0.1455 BFGS: 325 16:57:37 -824.596653 0.1456 BFGS: 326 16:57:37 -824.597880 0.1458 BFGS: 327 16:57:37 -824.599109 0.1460 BFGS: 328 16:57:38 -824.600337 0.1461 BFGS: 329 16:57:38 -824.601565 0.1463 BFGS: 330 16:57:38 -824.602793 0.1465 BFGS: 331 16:57:38 -824.604021 0.1467 BFGS: 332 16:57:38 -824.605249 0.1468 BFGS: 333 16:57:38 -824.606477 0.1470 BFGS: 334 16:57:38 -824.607704 0.1472 BFGS: 335 16:57:38 -824.608931 0.1473 BFGS: 336 16:57:38 -824.610158 0.1475 BFGS: 337 16:57:38 -824.611385 0.1477 BFGS: 338 16:57:39 -824.612611 0.1478 BFGS: 339 16:57:39 -824.613838 0.1480 BFGS: 340 16:57:39 -824.615063 0.1482 BFGS: 341 16:57:39 -824.616289 0.1483 BFGS: 342 16:57:39 -824.617514 0.1485 BFGS: 343 16:57:39 -824.618740 0.1486 BFGS: 344 16:57:39 -824.619966 0.1488 BFGS: 345 16:57:39 -824.621192 0.1489 BFGS: 346 16:57:39 -824.622419 0.1490 BFGS: 347 16:57:40 -824.623646 0.1491 BFGS: 348 16:57:40 -824.624873 0.1492 BFGS: 349 16:57:40 -824.626102 0.1493 BFGS: 350 16:57:40 -824.627331 0.1494 BFGS: 351 16:57:40 -824.628560 0.1495 BFGS: 352 16:57:40 -824.629791 0.1496 BFGS: 353 16:57:40 -824.631022 0.1496 BFGS: 354 16:57:40 -824.632254 0.1497 BFGS: 355 16:57:41 -824.633487 0.1497 BFGS: 356 16:57:41 -824.634722 0.1498 BFGS: 357 16:57:41 -824.635958 0.1498 BFGS: 358 16:57:41 -824.637195 0.1498 BFGS: 359 16:57:41 -824.638433 0.1499 BFGS: 360 16:57:41 -824.639674 0.1499 BFGS: 361 16:57:41 -824.640916 0.1499 BFGS: 362 16:57:41 -824.642160 0.1499 BFGS: 363 16:57:42 -824.643405 0.1499 BFGS: 364 16:57:42 -824.644652 0.1499 BFGS: 365 16:57:42 -824.645902 0.1499 BFGS: 366 16:57:42 -824.647157 0.1499 BFGS: 367 16:57:42 -824.648416 0.1499 BFGS: 368 16:57:42 -824.649680 0.1499 BFGS: 369 16:57:42 -824.650949 0.1499 BFGS: 370 16:57:42 -824.652223 0.1498 BFGS: 371 16:57:43 -824.653504 0.1498 BFGS: 372 16:57:43 -824.654791 0.1497 BFGS: 373 16:57:43 -824.656084 0.1497 BFGS: 374 16:57:43 -824.657384 0.1496 BFGS: 375 16:57:43 -824.658691 0.1495 BFGS: 376 16:57:43 -824.660006 0.1494 BFGS: 377 16:57:43 -824.661329 0.1493 BFGS: 378 16:57:43 -824.662661 0.1492 BFGS: 379 16:57:44 -824.664001 0.1490 BFGS: 380 16:57:44 -824.665351 0.1489 BFGS: 381 16:57:44 -824.666710 0.1487 BFGS: 382 16:57:44 -824.668080 0.1486 BFGS: 383 16:57:44 -824.669460 0.1484 BFGS: 384 16:57:44 -824.670852 0.1482 BFGS: 385 16:57:44 -824.672256 0.1480 BFGS: 386 16:57:44 -824.673672 0.1478 BFGS: 387 16:57:44 -824.675100 0.1476 BFGS: 388 16:57:45 -824.676543 0.1474 BFGS: 389 16:57:45 -824.677999 0.1471 BFGS: 390 16:57:45 -824.679470 0.1469 BFGS: 391 16:57:45 -824.680957 0.1466 BFGS: 392 16:57:45 -824.682460 0.1464 BFGS: 393 16:57:45 -824.683979 0.1461 BFGS: 394 16:57:45 -824.685516 0.1458 BFGS: 395 16:57:45 -824.687071 0.1455 BFGS: 396 16:57:45 -824.688645 0.1451 BFGS: 397 16:57:46 -824.690239 0.1448 BFGS: 398 16:57:46 -824.691854 0.1444 BFGS: 399 16:57:46 -824.693491 0.1441 BFGS: 400 16:57:46 -824.695142 0.1437 BFGS: 401 16:57:46 -824.696836 0.1433 BFGS: 402 16:57:46 -824.698576 0.1429 BFGS: 403 16:57:46 -824.700364 0.1425 BFGS: 404 16:57:46 -824.702200 0.1420 BFGS: 405 16:57:46 -824.704086 0.1415 BFGS: 406 16:57:46 -824.706024 0.1409 BFGS: 407 16:57:47 -824.708015 0.1403 BFGS: 408 16:57:47 -824.710066 0.1397 BFGS: 409 16:57:47 -824.712198 0.1390 BFGS: 410 16:57:47 -824.714414 0.1383 BFGS: 411 16:57:47 -824.716718 0.1375 BFGS: 412 16:57:47 -824.719111 0.1367 BFGS: 413 16:57:47 -824.721597 0.1358 BFGS: 414 16:57:47 -824.724177 0.1348 BFGS: 415 16:57:48 -824.726854 0.1337 BFGS: 416 16:57:48 -824.729636 0.1326 BFGS: 417 16:57:48 -824.732538 0.1314 BFGS: 418 16:57:48 -824.735564 0.1301 BFGS: 419 16:57:48 -824.738716 0.1287 BFGS: 420 16:57:48 -824.741998 0.1273 BFGS: 421 16:57:49 -824.745415 0.1258 BFGS: 422 16:57:49 -824.748970 0.1241 BFGS: 423 16:57:49 -824.752667 0.1224 BFGS: 424 16:57:49 -824.756511 0.1206 BFGS: 425 16:57:49 -824.760506 0.1187 BFGS: 426 16:57:49 -824.764657 0.1171 BFGS: 427 16:57:50 -824.768969 0.1162 BFGS: 428 16:57:50 -824.773449 0.1151 BFGS: 429 16:57:50 -824.778102 0.1140 BFGS: 430 16:57:50 -824.782935 0.1129 BFGS: 431 16:57:50 -824.787956 0.1116 BFGS: 432 16:57:50 -824.793174 0.1102 BFGS: 433 16:57:51 -824.798597 0.1087 BFGS: 434 16:57:51 -824.804238 0.1070 BFGS: 435 16:57:51 -824.810107 0.1052 BFGS: 436 16:57:51 -824.816220 0.1033 BFGS: 437 16:57:51 -824.822586 0.1012 BFGS: 438 16:57:52 -824.828848 0.0990 BFGS: 439 16:57:52 -824.835011 0.0968 BFGS: 440 16:57:52 -824.841078 0.0945 BFGS: 441 16:57:52 -824.847053 0.0921 BFGS: 442 16:57:52 -824.852938 0.0897 BFGS: 443 16:57:53 -824.858737 0.0872 BFGS: 444 16:57:53 -824.864450 0.0847 BFGS: 445 16:57:53 -824.870080 0.0836 BFGS: 446 16:57:53 -824.875628 0.0830 BFGS: 447 16:57:53 -824.881094 0.0823 BFGS: 448 16:57:53 -824.886479 0.0815 BFGS: 449 16:57:54 -824.891783 0.0805 BFGS: 450 16:57:54 -824.897006 0.0794 BFGS: 451 16:57:54 -824.902146 0.0782 BFGS: 452 16:57:54 -824.907203 0.0768 BFGS: 453 16:57:54 -824.912174 0.0752 BFGS: 454 16:57:55 -824.917058 0.0735 BFGS: 455 16:57:55 -824.921850 0.0717 BFGS: 456 16:57:55 -824.926425 0.0697 BFGS: 457 16:57:55 -824.930764 0.0675 BFGS: 458 16:57:55 -824.934879 0.0653 BFGS: 459 16:57:56 -824.938779 0.0629 BFGS: 460 16:57:56 -824.942473 0.0605 BFGS: 461 16:57:56 -824.945970 0.0578 BFGS: 462 16:57:56 -824.949274 0.0551 BFGS: 463 16:57:56 -824.952387 0.0522 BFGS: 464 16:57:56 -824.955056 0.0495 BFGS: 465 16:57:57 -824.957373 0.0468 BFGS: 466 16:57:57 -824.959407 0.0443 BFGS: 467 16:57:57 -824.961210 0.0418 BFGS: 468 16:57:57 -824.962821 0.0395 BFGS: 469 16:57:57 -824.964272 0.0371 BFGS: 470 16:57:57 -824.965585 0.0349 BFGS: 471 16:57:58 -824.966778 0.0326 BFGS: 472 16:57:58 -824.967868 0.0304 BFGS: 473 16:57:58 -824.968864 0.0283 BFGS: 474 16:57:58 -824.969775 0.0261 BFGS: 475 16:57:58 -824.970610 0.0240 BFGS: 476 16:57:59 -824.971373 0.0219 BFGS: 477 16:57:59 -824.972068 0.0198 BFGS: 478 16:57:59 -824.972700 0.0177 BFGS: 479 16:57:59 -824.973270 0.0156 BFGS: 480 16:57:59 -824.973780 0.0135 BFGS: 481 16:57:59 -824.974232 0.0121 BFGS: 482 16:57:59 -824.974625 0.0110 BFGS: 483 16:57:59 -824.974960 0.0098 BFGS: 484 16:58:00 -824.975236 0.0085 BFGS: 485 16:58:00 -824.975452 0.0071 BFGS: 486 16:58:00 -824.975608 0.0054 BFGS: 487 16:58:00 -824.975688 0.0041 BFGS: 488 16:58:00 -824.975753 0.0032 BFGS: 489 16:58:00 -824.975822 0.0025 BFGS: 490 16:58:01 -824.975849 0.0025 BFGS: 491 16:58:01 -824.975860 0.0025 BFGS: 492 16:58:01 -824.975874 0.0023 BFGS: 493 16:58:01 -824.975891 0.0016 BFGS: 494 16:58:01 -824.975901 0.0006 BFGS: 495 16:58:01 -824.975904 0.0002 BFGS: 496 16:58:01 -824.975904 0.0002 BFGS: 497 16:58:02 -824.975904 0.0001 BFGS: 498 16:58:02 -824.975904 0.0001 BFGS: 499 16:58:02 -824.975904 0.0000 BFGS: 500 16:58:02 -824.975904 0.0000 BFGS: 501 16:58:02 -824.975904 0.0000 BFGS: 502 16:58:02 -824.975904 0.0000 BFGS: 503 16:58:02 -824.975904 0.0000 BFGS: 504 16:58:02 -824.975904 0.0000 BFGS: 505 16:58:02 -824.975904 0.0000 BFGS: 506 16:58:03 -824.975904 0.0000 BFGS: 507 16:58:03 -824.975904 0.0000 BFGS: 508 16:58:03 -824.975904 0.0000 BFGS: 509 16:58:03 -824.975904 0.0000 BFGS: 510 16:58:03 -824.975904 0.0000 BFGS: 511 16:58:03 -824.975904 0.0000 BFGS: 512 16:58:03 -824.975904 0.0000 BFGS: 513 16:58:03 -824.975904 0.0000 BFGS: 514 16:58:04 -824.975904 0.0000 BFGS: 515 16:58:04 -824.975904 0.0000 BFGS: 516 16:58:04 -824.975904 0.0000 BFGS: 517 16:58:04 -824.975904 0.0000 Minimization converged after 517 steps. Maximum force component: 7.625221439448793e-09 eV/Angstrom Maximum stress component: 1.9727620788089256e-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'] basis = [[1.11597331e-35 5.86535423e-01 8.83280324e-02] [0.00000000e+00 4.13464577e-01 8.83280324e-02] [0.00000000e+00 5.86535423e-01 9.11671968e-01] [7.52658472e-36 4.13464577e-01 9.11671968e-01] [5.00000000e-01 8.65354227e-02 5.88328032e-01] [5.00000000e-01 9.13464577e-01 5.88328032e-01] [5.00000000e-01 8.65354227e-02 4.11671968e-01] [5.00000000e-01 9.13464577e-01 4.11671968e-01] [7.57976755e-01 9.23127567e-01 1.94349764e-16] [2.42023245e-01 7.68724328e-02 1.94349764e-16] [2.42023245e-01 9.23127567e-01 1.94349764e-16] [7.57976755e-01 7.68724328e-02 1.94349764e-16] [2.57976755e-01 4.23127567e-01 5.00000000e-01] [7.42023245e-01 5.76872433e-01 5.00000000e-01] [7.42023245e-01 4.23127567e-01 5.00000000e-01] [2.57976755e-01 5.76872433e-01 5.00000000e-01] [9.43591148e-01 0.00000000e+00 4.13906195e-01] [5.64088520e-02 0.00000000e+00 4.13906195e-01] [5.64088520e-02 0.00000000e+00 5.86093805e-01] [9.43591148e-01 0.00000000e+00 5.86093805e-01] [4.43591148e-01 5.00000000e-01 9.13906195e-01] [5.56408852e-01 5.00000000e-01 9.13906195e-01] [5.56408852e-01 5.00000000e-01 8.60938046e-02] [4.43591148e-01 5.00000000e-01 8.60938046e-02] [3.22309395e-01 4.22532476e-01 7.47807544e-01] [6.77690605e-01 5.77467524e-01 7.47807544e-01] [6.77690605e-01 4.22532476e-01 2.52192456e-01] [3.22309395e-01 5.77467524e-01 2.52192456e-01] [8.22309395e-01 9.22532476e-01 2.47807544e-01] [1.77690605e-01 7.74675237e-02 2.47807544e-01] [1.77690605e-01 9.22532476e-01 7.52192456e-01] [8.22309395e-01 7.74675237e-02 7.52192456e-01] [6.77690605e-01 5.77467524e-01 2.52192456e-01] [3.22309395e-01 4.22532476e-01 2.52192456e-01] [3.22309395e-01 5.77467524e-01 7.47807544e-01] [6.77690605e-01 4.22532476e-01 7.47807544e-01] [1.77690605e-01 7.74675237e-02 7.52192456e-01] [8.22309395e-01 9.22532476e-01 7.52192456e-01] [8.22309395e-01 7.74675237e-02 2.47807544e-01] [1.77690605e-01 9.22532476e-01 2.47807544e-01] [3.98729632e-01 3.71079243e-01 8.30439964e-01] [6.01270368e-01 6.28920757e-01 8.30439964e-01] [6.01270368e-01 3.71079243e-01 1.69560036e-01] [3.98729632e-01 6.28920757e-01 1.69560036e-01] [8.98729632e-01 8.71079243e-01 3.30439964e-01] [1.01270368e-01 1.28920757e-01 3.30439964e-01] [1.01270368e-01 8.71079243e-01 6.69560036e-01] [8.98729632e-01 1.28920757e-01 6.69560036e-01] [6.01270368e-01 6.28920757e-01 1.69560036e-01] [3.98729632e-01 3.71079243e-01 1.69560036e-01] [3.98729632e-01 6.28920757e-01 8.30439964e-01] [6.01270368e-01 3.71079243e-01 8.30439964e-01] [1.01270368e-01 1.28920757e-01 6.69560036e-01] [8.98729632e-01 8.71079243e-01 6.69560036e-01] [8.98729632e-01 1.28920757e-01 3.30439964e-01] [1.01270368e-01 8.71079243e-01 3.30439964e-01] [2.90447816e-01 3.44689872e-01 6.26682617e-01] [7.09552184e-01 6.55310128e-01 6.26682617e-01] [7.09552184e-01 3.44689872e-01 3.73317383e-01] [2.90447816e-01 6.55310128e-01 3.73317383e-01] [7.90447816e-01 8.44689872e-01 1.26682617e-01] [2.09552184e-01 1.55310128e-01 1.26682617e-01] [2.09552184e-01 8.44689872e-01 8.73317383e-01] [7.90447816e-01 1.55310128e-01 8.73317383e-01] [7.09552184e-01 6.55310128e-01 3.73317383e-01] [2.90447816e-01 3.44689872e-01 3.73317383e-01] [2.90447816e-01 6.55310128e-01 6.26682617e-01] [7.09552184e-01 3.44689872e-01 6.26682617e-01] [2.09552184e-01 1.55310128e-01 8.73317383e-01] [7.90447816e-01 8.44689872e-01 8.73317383e-01] [7.90447816e-01 1.55310128e-01 1.26682617e-01] [2.09552184e-01 8.44689872e-01 1.26682617e-01] [4.50602029e-01 2.56974192e-01 7.75511571e-01] [5.49397971e-01 7.43025808e-01 7.75511571e-01] [5.49397971e-01 2.56974192e-01 2.24488429e-01] [4.50602029e-01 7.43025808e-01 2.24488429e-01] [9.50602029e-01 7.56974192e-01 2.75511571e-01] [4.93979706e-02 2.43025808e-01 2.75511571e-01] [4.93979706e-02 7.56974192e-01 7.24488429e-01] [9.50602029e-01 2.43025808e-01 7.24488429e-01] [5.49397971e-01 7.43025808e-01 2.24488429e-01] [4.50602029e-01 2.56974192e-01 2.24488429e-01] [4.50602029e-01 7.43025808e-01 7.75511571e-01] [5.49397971e-01 2.56974192e-01 7.75511571e-01] [4.93979706e-02 2.43025808e-01 7.24488429e-01] [9.50602029e-01 7.56974192e-01 7.24488429e-01] [9.50602029e-01 2.43025808e-01 2.75511571e-01] [4.93979706e-02 7.56974192e-01 2.75511571e-01] [3.42783981e-01 2.18810373e-01 5.78010754e-01] [6.57216019e-01 7.81189627e-01 5.78010754e-01] [6.57216019e-01 2.18810373e-01 4.21989246e-01] [3.42783981e-01 7.81189627e-01 4.21989246e-01] [8.42783981e-01 7.18810373e-01 7.80107537e-02] [1.57216019e-01 2.81189627e-01 7.80107537e-02] [1.57216019e-01 7.18810373e-01 9.21989246e-01] [8.42783981e-01 2.81189627e-01 9.21989246e-01] [6.57216019e-01 7.81189627e-01 4.21989246e-01] [3.42783981e-01 2.18810373e-01 4.21989246e-01] [3.42783981e-01 7.81189627e-01 5.78010754e-01] [6.57216019e-01 2.18810373e-01 5.78010754e-01] [1.57216019e-01 2.81189627e-01 9.21989246e-01] [8.42783981e-01 7.18810373e-01 9.21989246e-01] [8.42783981e-01 2.81189627e-01 7.80107537e-02] [1.57216019e-01 7.18810373e-01 7.80107537e-02] [4.17734760e-01 1.70159916e-01 6.58913057e-01] [5.82265240e-01 8.29840084e-01 6.58913057e-01] [5.82265240e-01 1.70159916e-01 3.41086943e-01] [4.17734760e-01 8.29840084e-01 3.41086943e-01] [9.17734760e-01 6.70159916e-01 1.58913057e-01] [8.22652403e-02 3.29840084e-01 1.58913057e-01] [8.22652403e-02 6.70159916e-01 8.41086943e-01] [9.17734760e-01 3.29840084e-01 8.41086943e-01] [5.82265240e-01 8.29840084e-01 3.41086943e-01] [4.17734760e-01 1.70159916e-01 3.41086943e-01] [4.17734760e-01 8.29840084e-01 6.58913057e-01] [5.82265240e-01 1.70159916e-01 6.58913057e-01] [8.22652403e-02 3.29840084e-01 8.41086943e-01] [9.17734760e-01 6.70159916e-01 8.41086943e-01] [9.17734760e-01 3.29840084e-01 1.58913057e-01] [8.22652403e-02 6.70159916e-01 1.58913057e-01]] cellpar = Cell([[14.317844412075493, 0.0, 0.0], [0.0, 9.15682763283893, -1.3952373198272695e-33], [0.0, 2.2432554883707856e-31, 9.201577069422193]]) forces = [[ 0.00000000e+00 9.38239786e-10 1.72605491e-09] [ 0.00000000e+00 -9.38239786e-10 1.72605491e-09] [ 0.00000000e+00 9.38239786e-10 -1.72605491e-09] [ 0.00000000e+00 -9.38239786e-10 -1.72605491e-09] [ 0.00000000e+00 9.38239786e-10 1.72605491e-09] [ 0.00000000e+00 -9.38239786e-10 1.72605491e-09] [ 0.00000000e+00 9.38239786e-10 -1.72605491e-09] [ 0.00000000e+00 -9.38239786e-10 -1.72605491e-09] [ 1.11240357e-10 1.69155442e-09 -2.57744270e-43] [-1.11240357e-10 -1.69155442e-09 2.57744270e-43] [-1.11240357e-10 1.69155442e-09 -2.57744270e-43] [ 1.11240357e-10 -1.69155442e-09 2.57744270e-43] [ 1.11240357e-10 1.69155442e-09 9.07345552e-31] [-1.11240357e-10 -1.69155442e-09 -4.53672776e-31] [-1.11240357e-10 1.69155442e-09 9.07345552e-31] [ 1.11240357e-10 -1.69155442e-09 2.57744270e-43] [-3.79253330e-09 8.59217993e-42 3.52441379e-10] [ 3.79253330e-09 -4.51466458e-31 3.52441379e-10] [ 3.79253330e-09 -3.38599844e-31 -3.52441379e-10] [-3.79253330e-09 -2.25733229e-31 -3.52441379e-10] [-3.79253330e-09 8.59217993e-42 3.52441379e-10] [ 3.79253330e-09 8.59217993e-42 3.52441379e-10] [ 3.79253330e-09 -8.59217993e-42 -3.52441379e-10] [-3.79253330e-09 -8.59217993e-42 -3.52441379e-10] [ 1.54144839e-09 -7.83842426e-10 -2.33333855e-09] [-1.54144839e-09 7.83842426e-10 -2.33333855e-09] [-1.54144839e-09 -7.83842426e-10 2.33333855e-09] [ 1.54144839e-09 7.83842426e-10 2.33333855e-09] [ 1.54144839e-09 -7.83842426e-10 -2.33333855e-09] [-1.54144839e-09 7.83842426e-10 -2.33333855e-09] [-1.54144839e-09 -7.83842426e-10 2.33333855e-09] [ 1.54144839e-09 7.83842426e-10 2.33333855e-09] [-1.54144839e-09 7.83842426e-10 2.33333855e-09] [ 1.54144839e-09 -7.83842426e-10 2.33333855e-09] [ 1.54144839e-09 7.83842426e-10 -2.33333855e-09] [-1.54144839e-09 -7.83842426e-10 -2.33333855e-09] [-1.54144839e-09 7.83842426e-10 2.33333855e-09] [ 1.54144839e-09 -7.83842426e-10 2.33333855e-09] [ 1.54144839e-09 7.83842426e-10 -2.33333855e-09] [-1.54144839e-09 -7.83842426e-10 -2.33333855e-09] [-3.61626492e-09 9.27536372e-11 4.69086200e-09] [ 3.61626492e-09 -9.27536372e-11 4.69086200e-09] [ 3.61626492e-09 9.27536372e-11 -4.69086200e-09] [-3.61626492e-09 -9.27536372e-11 -4.69086200e-09] [-3.61626492e-09 9.27536372e-11 4.69086200e-09] [ 3.61626492e-09 -9.27536372e-11 4.69086200e-09] [ 3.61626492e-09 9.27536372e-11 -4.69086200e-09] [-3.61626492e-09 -9.27536372e-11 -4.69086200e-09] [ 3.61626492e-09 -9.27536372e-11 -4.69086200e-09] [-3.61626492e-09 9.27536372e-11 -4.69086200e-09] [-3.61626492e-09 -9.27536372e-11 4.69086200e-09] [ 3.61626492e-09 9.27536372e-11 4.69086200e-09] [ 3.61626492e-09 -9.27536372e-11 -4.69086200e-09] [-3.61626492e-09 9.27536372e-11 -4.69086200e-09] [-3.61626492e-09 -9.27536372e-11 4.69086200e-09] [ 3.61626492e-09 9.27536372e-11 4.69086200e-09] [ 3.19857978e-09 3.26150326e-09 -1.59639088e-09] [-3.19857978e-09 -3.26150326e-09 -1.59639088e-09] [-3.19857978e-09 3.26150326e-09 1.59639088e-09] [ 3.19857978e-09 -3.26150326e-09 1.59639088e-09] [ 3.19857978e-09 3.26150326e-09 -1.59639088e-09] [-3.19857978e-09 -3.26150326e-09 -1.59639088e-09] [-3.19857978e-09 3.26150326e-09 1.59639088e-09] [ 3.19857978e-09 -3.26150326e-09 1.59639088e-09] [-3.19857978e-09 -3.26150326e-09 1.59639088e-09] [ 3.19857978e-09 3.26150326e-09 1.59639088e-09] [ 3.19857978e-09 -3.26150326e-09 -1.59639088e-09] [-3.19857978e-09 3.26150326e-09 -1.59639088e-09] [-3.19857978e-09 -3.26150326e-09 1.59639088e-09] [ 3.19857978e-09 3.26150326e-09 1.59639088e-09] [ 3.19857978e-09 -3.26150326e-09 -1.59639088e-09] [-3.19857978e-09 3.26150326e-09 -1.59639088e-09] [ 2.11755001e-09 2.02228163e-09 1.67277794e-09] [-2.11755001e-09 -2.02228163e-09 1.67277794e-09] [-2.11755001e-09 2.02228163e-09 -1.67277794e-09] [ 2.11755001e-09 -2.02228163e-09 -1.67277794e-09] [ 2.11755001e-09 2.02228163e-09 1.67277794e-09] [-2.11755001e-09 -2.02228163e-09 1.67277794e-09] [-2.11755001e-09 2.02228163e-09 -1.67277794e-09] [ 2.11755001e-09 -2.02228163e-09 -1.67277794e-09] [-2.11755001e-09 -2.02228163e-09 -1.67277794e-09] [ 2.11755001e-09 2.02228163e-09 -1.67277794e-09] [ 2.11755001e-09 -2.02228163e-09 1.67277794e-09] [-2.11755001e-09 2.02228163e-09 1.67277794e-09] [-2.11755001e-09 -2.02228163e-09 -1.67277794e-09] [ 2.11755001e-09 2.02228163e-09 -1.67277794e-09] [ 2.11755001e-09 -2.02228163e-09 1.67277794e-09] [-2.11755001e-09 2.02228163e-09 1.67277794e-09] [-7.62522144e-09 3.87226143e-10 1.29835986e-09] [ 7.62522144e-09 -3.87226143e-10 1.29835986e-09] [ 7.62522144e-09 3.87226143e-10 -1.29835986e-09] [-7.62522144e-09 -3.87226143e-10 -1.29835986e-09] [-7.62522144e-09 3.87226143e-10 1.29835986e-09] [ 7.62522144e-09 -3.87226143e-10 1.29835986e-09] [ 7.62522144e-09 3.87226143e-10 -1.29835986e-09] [-7.62522144e-09 -3.87226143e-10 -1.29835986e-09] [ 7.62522144e-09 -3.87226143e-10 -1.29835986e-09] [-7.62522144e-09 3.87226143e-10 -1.29835986e-09] [-7.62522144e-09 -3.87226143e-10 1.29835986e-09] [ 7.62522144e-09 3.87226143e-10 1.29835986e-09] [ 7.62522144e-09 -3.87226143e-10 -1.29835986e-09] [-7.62522144e-09 3.87226143e-10 -1.29835986e-09] [-7.62522144e-09 -3.87226143e-10 1.29835986e-09] [ 7.62522144e-09 3.87226143e-10 1.29835986e-09] [ 6.91301294e-09 6.56742070e-09 2.10932353e-09] [-6.91301294e-09 -6.56742070e-09 2.10932353e-09] [-6.91301294e-09 6.56742070e-09 -2.10932353e-09] [ 6.91301294e-09 -6.56742070e-09 -2.10932353e-09] [ 6.91301294e-09 6.56742070e-09 2.10932353e-09] [-6.91301294e-09 -6.56742070e-09 2.10932353e-09] [-6.91301294e-09 6.56742070e-09 -2.10932353e-09] [ 6.91301294e-09 -6.56742070e-09 -2.10932353e-09] [-6.91301294e-09 -6.56742070e-09 -2.10932353e-09] [ 6.91301294e-09 6.56742070e-09 -2.10932353e-09] [ 6.91301294e-09 -6.56742070e-09 2.10932353e-09] [-6.91301294e-09 6.56742070e-09 2.10932353e-09] [-6.91301294e-09 -6.56742070e-09 -2.10932353e-09] [ 6.91301294e-09 6.56742070e-09 -2.10932353e-09] [ 6.91301294e-09 -6.56742070e-09 2.10932353e-09] [-6.91301294e-09 6.56742070e-09 2.10932353e-09]] stress = [-9.69801886e-12 1.97276208e-10 6.04704266e-11 4.68126396e-33 0.00000000e+00 0.00000000e+00] energy per atom = -6.874799202818681 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0