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_AnGoddard_2015_BC__SM_389039364091_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 16:55:51 -953.887001 8.9872 BFGS: 1 16:55:52 -983.351792 7.2641 BFGS: 2 16:55:52 -985.373290 5.8154 BFGS: 3 16:55:52 -985.338407 6.1426 BFGS: 4 16:55:52 -988.864830 9.2464 BFGS: 5 16:55:52 -988.497496 6.4819 BFGS: 6 16:55:52 -990.576127 5.3950 BFGS: 7 16:55:54 -991.403359 4.6044 BFGS: 8 16:55:55 -992.229125 3.4398 BFGS: 9 16:55:56 -991.435726 5.0334 BFGS: 10 16:55:58 -991.880666 4.7429 BFGS: 11 16:55:58 -990.751051 7.5529 BFGS: 12 16:55:59 -991.964845 5.1789 BFGS: 13 16:55:59 -987.394428 8.8685 BFGS: 14 16:56:00 -991.928771 3.8043 BFGS: 15 16:56:02 -990.920514 7.7721 BFGS: 16 16:56:03 -993.444333 2.6306 BFGS: 17 16:56:04 -993.334575 3.0753 BFGS: 18 16:56:04 -993.514405 3.5320 BFGS: 19 16:56:04 -992.785679 3.7965 BFGS: 20 16:56:04 -993.481774 2.1802 BFGS: 21 16:56:04 -993.488455 3.2075 BFGS: 22 16:56:05 -993.790053 1.9820 BFGS: 23 16:56:05 -993.307219 3.6464 BFGS: 24 16:56:06 -994.009281 1.0633 BFGS: 25 16:56:07 -993.877306 2.2610 BFGS: 26 16:56:08 -994.097971 0.3631 BFGS: 27 16:56:08 -994.118338 0.3077 BFGS: 28 16:56:09 -994.160104 0.3252 BFGS: 29 16:56:10 -994.202356 0.8018 BFGS: 30 16:56:10 -994.217268 0.5750 BFGS: 31 16:56:11 -994.238665 0.2908 BFGS: 32 16:56:12 -994.255985 0.2235 BFGS: 33 16:56:13 -994.266524 0.2300 BFGS: 34 16:56:14 -994.273508 0.2053 BFGS: 35 16:56:14 -994.280107 0.2623 BFGS: 36 16:56:15 -994.288970 0.2594 BFGS: 37 16:56:16 -994.299138 0.2461 BFGS: 38 16:56:17 -994.310285 0.1966 BFGS: 39 16:56:18 -994.324426 0.2318 BFGS: 40 16:56:19 -994.338886 0.3004 BFGS: 41 16:56:20 -994.353409 0.3733 BFGS: 42 16:56:20 -994.368175 0.4312 BFGS: 43 16:56:20 -994.383313 0.4923 BFGS: 44 16:56:21 -994.399185 0.5358 BFGS: 45 16:56:21 -994.415800 0.5557 BFGS: 46 16:56:22 -994.432952 0.5452 BFGS: 47 16:56:23 -994.450220 0.5069 BFGS: 48 16:56:24 -994.467005 0.4514 BFGS: 49 16:56:24 -994.483248 0.3678 BFGS: 50 16:56:25 -994.497662 0.3154 BFGS: 51 16:56:26 -994.512540 0.1355 BFGS: 52 16:56:26 -994.521695 0.2013 BFGS: 53 16:56:27 -994.532367 0.1086 BFGS: 54 16:56:29 -994.540075 0.1202 BFGS: 55 16:56:30 -994.547067 0.1890 BFGS: 56 16:56:30 -994.553118 0.2355 BFGS: 57 16:56:31 -994.560413 0.3170 BFGS: 58 16:56:32 -994.570844 0.2083 BFGS: 59 16:56:32 -994.583261 0.1333 BFGS: 60 16:56:33 -994.595380 0.1116 BFGS: 61 16:56:34 -994.602934 0.1259 BFGS: 62 16:56:35 -994.608618 0.0912 BFGS: 63 16:56:35 -994.613193 0.0786 BFGS: 64 16:56:36 -994.617011 0.0687 BFGS: 65 16:56:37 -994.620317 0.0715 BFGS: 66 16:56:38 -994.623196 0.0739 BFGS: 67 16:56:39 -994.625749 0.0778 BFGS: 68 16:56:40 -994.628029 0.0838 BFGS: 69 16:56:41 -994.630093 0.0863 BFGS: 70 16:56:42 -994.631312 0.0866 BFGS: 71 16:56:43 -994.632480 0.0836 BFGS: 72 16:56:43 -994.633064 0.0801 BFGS: 73 16:56:44 -994.633530 0.0775 BFGS: 74 16:56:46 -994.634304 0.0746 BFGS: 75 16:56:47 -994.635799 0.0738 BFGS: 76 16:56:47 -994.638439 0.0808 BFGS: 77 16:56:48 -994.640924 0.0740 BFGS: 78 16:56:49 -994.643559 0.0775 BFGS: 79 16:56:50 -994.646343 0.0839 BFGS: 80 16:56:53 -994.649245 0.0896 BFGS: 81 16:56:54 -994.652243 0.0940 BFGS: 82 16:56:56 -994.655316 0.0974 BFGS: 83 16:56:57 -994.658452 0.1001 BFGS: 84 16:56:58 -994.661641 0.1024 BFGS: 85 16:56:59 -994.664878 0.1042 BFGS: 86 16:57:00 -994.668157 0.1058 BFGS: 87 16:57:00 -994.671476 0.1072 BFGS: 88 16:57:01 -994.674832 0.1085 BFGS: 89 16:57:01 -994.678224 0.1096 BFGS: 90 16:57:02 -994.681651 0.1105 BFGS: 91 16:57:03 -994.685109 0.1115 BFGS: 92 16:57:03 -994.688599 0.1123 BFGS: 93 16:57:04 -994.692120 0.1130 BFGS: 94 16:57:04 -994.695668 0.1138 BFGS: 95 16:57:05 -994.699244 0.1144 BFGS: 96 16:57:06 -994.702846 0.1150 BFGS: 97 16:57:06 -994.706472 0.1156 BFGS: 98 16:57:07 -994.710122 0.1161 BFGS: 99 16:57:08 -994.713794 0.1166 BFGS: 100 16:57:08 -994.717487 0.1170 BFGS: 101 16:57:09 -994.721199 0.1174 BFGS: 102 16:57:09 -994.724929 0.1178 BFGS: 103 16:57:10 -994.728676 0.1181 BFGS: 104 16:57:11 -994.732440 0.1184 BFGS: 105 16:57:11 -994.736218 0.1187 BFGS: 106 16:57:12 -994.740010 0.1190 BFGS: 107 16:57:13 -994.743814 0.1192 BFGS: 108 16:57:13 -994.747631 0.1194 BFGS: 109 16:57:14 -994.751458 0.1196 BFGS: 110 16:57:15 -994.755295 0.1198 BFGS: 111 16:57:16 -994.759140 0.1199 BFGS: 112 16:57:17 -994.762994 0.1200 BFGS: 113 16:57:18 -994.766854 0.1201 BFGS: 114 16:57:18 -994.770721 0.1202 BFGS: 115 16:57:19 -994.774592 0.1202 BFGS: 116 16:57:20 -994.778469 0.1203 BFGS: 117 16:57:20 -994.782349 0.1203 BFGS: 118 16:57:21 -994.786232 0.1203 BFGS: 119 16:57:22 -994.790117 0.1203 BFGS: 120 16:57:23 -994.793995 0.1202 BFGS: 121 16:57:24 -994.797835 0.1191 BFGS: 122 16:57:25 -994.801716 0.1197 BFGS: 123 16:57:25 -994.805614 0.1196 BFGS: 124 16:57:26 -994.809512 0.1196 BFGS: 125 16:57:27 -994.813407 0.1196 BFGS: 126 16:57:27 -994.817295 0.1194 BFGS: 127 16:57:28 -994.821176 0.1193 BFGS: 128 16:57:29 -994.825049 0.1191 BFGS: 129 16:57:29 -994.828915 0.1189 BFGS: 130 16:57:30 -994.832774 0.1187 BFGS: 131 16:57:31 -994.836625 0.1185 BFGS: 132 16:57:31 -994.840469 0.1182 BFGS: 133 16:57:32 -994.844306 0.1180 BFGS: 134 16:57:33 -994.848134 0.1178 BFGS: 135 16:57:33 -994.851955 0.1175 BFGS: 136 16:57:34 -994.855768 0.1173 BFGS: 137 16:57:35 -994.859572 0.1170 BFGS: 138 16:57:36 -994.863368 0.1167 BFGS: 139 16:57:36 -994.867154 0.1165 BFGS: 140 16:57:37 -994.870931 0.1162 BFGS: 141 16:57:37 -994.874699 0.1159 BFGS: 142 16:57:38 -994.878456 0.1156 BFGS: 143 16:57:38 -994.882203 0.1152 BFGS: 144 16:57:39 -994.885940 0.1149 BFGS: 145 16:57:40 -994.889666 0.1146 BFGS: 146 16:57:40 -994.893380 0.1142 BFGS: 147 16:57:41 -994.897083 0.1139 BFGS: 148 16:57:42 -994.900774 0.1135 BFGS: 149 16:57:42 -994.904454 0.1132 BFGS: 150 16:57:43 -994.908121 0.1128 BFGS: 151 16:57:43 -994.911775 0.1124 BFGS: 152 16:57:44 -994.915417 0.1120 BFGS: 153 16:57:44 -994.919046 0.1116 BFGS: 154 16:57:45 -994.922661 0.1112 BFGS: 155 16:57:46 -994.926263 0.1110 BFGS: 156 16:57:47 -994.929852 0.1109 BFGS: 157 16:57:47 -994.933427 0.1108 BFGS: 158 16:57:48 -994.936988 0.1106 BFGS: 159 16:57:49 -994.940534 0.1105 BFGS: 160 16:57:49 -994.944067 0.1103 BFGS: 161 16:57:50 -994.947584 0.1102 BFGS: 162 16:57:51 -994.951088 0.1100 BFGS: 163 16:57:52 -994.954576 0.1098 BFGS: 164 16:57:53 -994.958050 0.1096 BFGS: 165 16:57:53 -994.961508 0.1094 BFGS: 166 16:57:54 -994.964951 0.1092 BFGS: 167 16:57:55 -994.968379 0.1090 BFGS: 168 16:57:56 -994.971792 0.1088 BFGS: 169 16:57:56 -994.975189 0.1085 BFGS: 170 16:57:57 -994.978571 0.1083 BFGS: 171 16:57:57 -994.981937 0.1080 BFGS: 172 16:57:58 -994.985287 0.1077 BFGS: 173 16:57:59 -994.988622 0.1075 BFGS: 174 16:57:59 -994.991940 0.1072 BFGS: 175 16:58:00 -994.995243 0.1069 BFGS: 176 16:58:00 -994.998529 0.1066 BFGS: 177 16:58:01 -995.001800 0.1063 BFGS: 178 16:58:01 -995.005054 0.1060 BFGS: 179 16:58:02 -995.008292 0.1057 BFGS: 180 16:58:02 -995.011514 0.1054 BFGS: 181 16:58:03 -995.014720 0.1050 BFGS: 182 16:58:04 -995.017909 0.1047 BFGS: 183 16:58:05 -995.021082 0.1044 BFGS: 184 16:58:06 -995.024239 0.1040 BFGS: 185 16:58:06 -995.027379 0.1037 BFGS: 186 16:58:07 -995.030503 0.1033 BFGS: 187 16:58:08 -995.033610 0.1029 BFGS: 188 16:58:08 -995.036701 0.1026 BFGS: 189 16:58:09 -995.039775 0.1022 BFGS: 190 16:58:09 -995.042833 0.1018 BFGS: 191 16:58:10 -995.045875 0.1014 BFGS: 192 16:58:11 -995.048900 0.1010 BFGS: 193 16:58:11 -995.051909 0.1008 BFGS: 194 16:58:12 -995.054901 0.1016 BFGS: 195 16:58:12 -995.057876 0.1024 BFGS: 196 16:58:13 -995.060836 0.1031 BFGS: 197 16:58:14 -995.063779 0.1039 BFGS: 198 16:58:14 -995.066705 0.1047 BFGS: 199 16:58:15 -995.069615 0.1055 BFGS: 200 16:58:15 -995.072509 0.1062 BFGS: 201 16:58:16 -995.075386 0.1070 BFGS: 202 16:58:16 -995.078247 0.1078 BFGS: 203 16:58:17 -995.081092 0.1085 BFGS: 204 16:58:18 -995.083921 0.1093 BFGS: 205 16:58:19 -995.086734 0.1101 BFGS: 206 16:58:19 -995.089530 0.1109 BFGS: 207 16:58:20 -995.092310 0.1116 BFGS: 208 16:58:20 -995.095075 0.1124 BFGS: 209 16:58:21 -995.097823 0.1131 BFGS: 210 16:58:22 -995.100555 0.1139 BFGS: 211 16:58:23 -995.103272 0.1147 BFGS: 212 16:58:23 -995.105972 0.1154 BFGS: 213 16:58:23 -995.108657 0.1162 BFGS: 214 16:58:24 -995.111326 0.1169 BFGS: 215 16:58:24 -995.113980 0.1177 BFGS: 216 16:58:25 -995.116618 0.1184 BFGS: 217 16:58:26 -995.119241 0.1192 BFGS: 218 16:58:26 -995.121848 0.1199 BFGS: 219 16:58:27 -995.124440 0.1207 BFGS: 220 16:58:27 -995.127017 0.1214 BFGS: 221 16:58:28 -995.129579 0.1221 BFGS: 222 16:58:28 -995.132126 0.1229 BFGS: 223 16:58:29 -995.134657 0.1236 BFGS: 224 16:58:30 -995.137175 0.1243 BFGS: 225 16:58:31 -995.139677 0.1250 BFGS: 226 16:58:31 -995.142165 0.1258 BFGS: 227 16:58:32 -995.144639 0.1265 BFGS: 228 16:58:33 -995.147098 0.1272 BFGS: 229 16:58:33 -995.149544 0.1279 BFGS: 230 16:58:34 -995.151975 0.1286 BFGS: 231 16:58:34 -995.154393 0.1293 BFGS: 232 16:58:35 -995.156797 0.1300 BFGS: 233 16:58:35 -995.159187 0.1307 BFGS: 234 16:58:36 -995.161565 0.1314 BFGS: 235 16:58:37 -995.163930 0.1320 BFGS: 236 16:58:37 -995.166282 0.1327 BFGS: 237 16:58:38 -995.168621 0.1334 BFGS: 238 16:58:38 -995.170948 0.1340 BFGS: 239 16:58:39 -995.173264 0.1346 BFGS: 240 16:58:39 -995.175567 0.1353 BFGS: 241 16:58:40 -995.177860 0.1359 BFGS: 242 16:58:41 -995.180142 0.1365 BFGS: 243 16:58:41 -995.182413 0.1371 BFGS: 244 16:58:42 -995.184675 0.1377 BFGS: 245 16:58:42 -995.186927 0.1383 BFGS: 246 16:58:43 -995.189170 0.1388 BFGS: 247 16:58:43 -995.191405 0.1393 BFGS: 248 16:58:44 -995.193632 0.1398 BFGS: 249 16:58:44 -995.195852 0.1403 BFGS: 250 16:58:45 -995.198066 0.1408 BFGS: 251 16:58:45 -995.200275 0.1412 BFGS: 252 16:58:46 -995.202480 0.1416 BFGS: 253 16:58:47 -995.204681 0.1420 BFGS: 254 16:58:47 -995.206880 0.1424 BFGS: 255 16:58:48 -995.209079 0.1427 BFGS: 256 16:58:49 -995.211277 0.1429 BFGS: 257 16:58:49 -995.213477 0.1431 BFGS: 258 16:58:50 -995.215681 0.1433 BFGS: 259 16:58:50 -995.217888 0.1434 BFGS: 260 16:58:51 -995.220102 0.1434 BFGS: 261 16:58:52 -995.222322 0.1434 BFGS: 262 16:58:52 -995.224550 0.1433 BFGS: 263 16:58:53 -995.226788 0.1431 BFGS: 264 16:58:54 -995.229034 0.1437 BFGS: 265 16:58:55 -995.231290 0.1452 BFGS: 266 16:58:55 -995.233556 0.1469 BFGS: 267 16:58:56 -995.235831 0.1486 BFGS: 268 16:58:57 -995.238114 0.1504 BFGS: 269 16:58:57 -995.240404 0.1523 BFGS: 270 16:58:58 -995.242701 0.1543 BFGS: 271 16:58:58 -995.245005 0.1563 BFGS: 272 16:58:59 -995.247313 0.1584 BFGS: 273 16:59:00 -995.249626 0.1605 BFGS: 274 16:59:01 -995.251942 0.1627 BFGS: 275 16:59:01 -995.254261 0.1648 BFGS: 276 16:59:02 -995.256582 0.1669 BFGS: 277 16:59:02 -995.258903 0.1690 BFGS: 278 16:59:03 -995.261225 0.1711 BFGS: 279 16:59:04 -995.263545 0.1732 BFGS: 280 16:59:04 -995.265863 0.1752 BFGS: 281 16:59:05 -995.268178 0.1771 BFGS: 282 16:59:06 -995.270489 0.1791 BFGS: 283 16:59:06 -995.272796 0.1809 BFGS: 284 16:59:07 -995.275096 0.1827 BFGS: 285 16:59:08 -995.277390 0.1844 BFGS: 286 16:59:08 -995.279677 0.1861 BFGS: 287 16:59:09 -995.281955 0.1877 BFGS: 288 16:59:10 -995.284224 0.1892 BFGS: 289 16:59:10 -995.286483 0.1906 BFGS: 290 16:59:11 -995.288731 0.1920 BFGS: 291 16:59:11 -995.290969 0.1933 BFGS: 292 16:59:12 -995.293194 0.1946 BFGS: 293 16:59:13 -995.295407 0.1957 BFGS: 294 16:59:13 -995.297608 0.1968 BFGS: 295 16:59:14 -995.299794 0.1979 BFGS: 296 16:59:15 -995.301968 0.1987 BFGS: 297 16:59:15 -995.304124 0.1999 BFGS: 298 16:59:16 -995.306274 0.2000 BFGS: 299 16:59:17 -995.308392 0.2019 BFGS: 300 16:59:17 -995.310511 0.2016 BFGS: 301 16:59:18 -995.312601 0.2028 BFGS: 302 16:59:18 -995.314682 0.2031 BFGS: 303 16:59:19 -995.316745 0.2037 BFGS: 304 16:59:20 -995.318794 0.2040 BFGS: 305 16:59:20 -995.320827 0.2044 BFGS: 306 16:59:21 -995.322845 0.2046 BFGS: 307 16:59:22 -995.324849 0.2049 BFGS: 308 16:59:22 -995.326838 0.2050 BFGS: 309 16:59:23 -995.328812 0.2051 BFGS: 310 16:59:23 -995.330773 0.2051 BFGS: 311 16:59:24 -995.332720 0.2051 BFGS: 312 16:59:24 -995.334655 0.2050 BFGS: 313 16:59:25 -995.336576 0.2050 BFGS: 314 16:59:25 -995.338486 0.2047 BFGS: 315 16:59:26 -995.340383 0.2046 BFGS: 316 16:59:27 -995.342271 0.2042 BFGS: 317 16:59:27 -995.344147 0.2040 BFGS: 318 16:59:28 -995.346015 0.2036 BFGS: 319 16:59:28 -995.347873 0.2033 BFGS: 320 16:59:29 -995.349724 0.2027 BFGS: 321 16:59:29 -995.351566 0.2024 BFGS: 322 16:59:30 -995.353404 0.2017 BFGS: 323 16:59:30 -995.355233 0.2014 BFGS: 324 16:59:31 -995.357061 0.2006 BFGS: 325 16:59:32 -995.358882 0.2002 BFGS: 326 16:59:33 -995.360703 0.1993 BFGS: 327 16:59:33 -995.362518 0.1989 BFGS: 328 16:59:34 -995.364337 0.1978 BFGS: 329 16:59:35 -995.366151 0.1974 BFGS: 330 16:59:36 -995.367970 0.1963 BFGS: 331 16:59:36 -995.369787 0.1958 BFGS: 332 16:59:37 -995.371610 0.1947 BFGS: 333 16:59:38 -995.373434 0.1940 BFGS: 334 16:59:38 -995.375267 0.1930 BFGS: 335 16:59:39 -995.377102 0.1922 BFGS: 336 16:59:39 -995.378948 0.1912 BFGS: 337 16:59:40 -995.380800 0.1902 BFGS: 338 16:59:41 -995.382662 0.1893 BFGS: 339 16:59:41 -995.384535 0.1882 BFGS: 340 16:59:42 -995.386420 0.1895 BFGS: 341 16:59:42 -995.388318 0.1916 BFGS: 342 16:59:43 -995.390228 0.1931 BFGS: 343 16:59:43 -995.392155 0.1953 BFGS: 344 16:59:44 -995.394095 0.1966 BFGS: 345 16:59:45 -995.396056 0.1989 BFGS: 346 16:59:45 -995.398030 0.2002 BFGS: 347 16:59:46 -995.400028 0.2025 BFGS: 348 16:59:47 -995.402040 0.2037 BFGS: 349 16:59:47 -995.404079 0.2060 BFGS: 350 16:59:48 -995.406132 0.2072 BFGS: 351 16:59:49 -995.408215 0.2095 BFGS: 352 16:59:49 -995.410315 0.2107 BFGS: 353 16:59:49 -995.412445 0.2129 BFGS: 354 16:59:50 -995.414594 0.2141 BFGS: 355 16:59:51 -995.416775 0.2163 BFGS: 356 16:59:51 -995.418977 0.2175 BFGS: 357 16:59:51 -995.421213 0.2196 BFGS: 358 16:59:52 -995.423470 0.2208 BFGS: 359 16:59:52 -995.425763 0.2228 BFGS: 360 16:59:53 -995.428080 0.2241 BFGS: 361 16:59:53 -995.430433 0.2260 BFGS: 362 16:59:54 -995.432812 0.2273 BFGS: 363 16:59:54 -995.435228 0.2291 BFGS: 364 16:59:55 -995.437672 0.2304 BFGS: 365 16:59:55 -995.440153 0.2321 BFGS: 366 16:59:56 -995.442664 0.2334 BFGS: 367 16:59:56 -995.445212 0.2350 BFGS: 368 16:59:57 -995.447793 0.2363 BFGS: 369 16:59:58 -995.450411 0.2379 BFGS: 370 16:59:58 -995.453063 0.2392 BFGS: 371 16:59:59 -995.455753 0.2407 BFGS: 372 16:59:59 -995.458479 0.2419 BFGS: 373 17:00:00 -995.461243 0.2434 BFGS: 374 17:00:00 -995.464043 0.2446 BFGS: 375 17:00:01 -995.466883 0.2460 BFGS: 376 17:00:01 -995.469761 0.2472 BFGS: 377 17:00:02 -995.472677 0.2485 BFGS: 378 17:00:02 -995.475633 0.2496 BFGS: 379 17:00:02 -995.478628 0.2509 BFGS: 380 17:00:03 -995.481665 0.2520 BFGS: 381 17:00:04 -995.484739 0.2532 BFGS: 382 17:00:04 -995.487858 0.2543 BFGS: 383 17:00:05 -995.491013 0.2554 BFGS: 384 17:00:05 -995.494214 0.2565 BFGS: 385 17:00:06 -995.497451 0.2574 BFGS: 386 17:00:07 -995.500737 0.2586 BFGS: 387 17:00:07 -995.504056 0.2594 BFGS: 388 17:00:08 -995.507428 0.2605 BFGS: 389 17:00:08 -995.510831 0.2613 BFGS: 390 17:00:09 -995.514289 0.2624 BFGS: 391 17:00:09 -995.517776 0.2631 BFGS: 392 17:00:10 -995.521322 0.2642 BFGS: 393 17:00:10 -995.524895 0.2647 BFGS: 394 17:00:11 -995.528529 0.2658 BFGS: 395 17:00:11 -995.532189 0.2662 BFGS: 396 17:00:12 -995.535913 0.2674 BFGS: 397 17:00:12 -995.539660 0.2677 BFGS: 398 17:00:13 -995.543475 0.2688 BFGS: 399 17:00:13 -995.547310 0.2690 BFGS: 400 17:00:13 -995.551217 0.2701 BFGS: 401 17:00:14 -995.555140 0.2701 BFGS: 402 17:00:14 -995.559141 0.2714 BFGS: 403 17:00:15 -995.563153 0.2712 BFGS: 404 17:00:15 -995.567249 0.2725 BFGS: 405 17:00:16 -995.571349 0.2720 BFGS: 406 17:00:16 -995.575543 0.2735 BFGS: 407 17:00:16 -995.579730 0.2728 BFGS: 408 17:00:17 -995.584021 0.2744 BFGS: 409 17:00:17 -995.588297 0.2734 BFGS: 410 17:00:18 -995.592685 0.2751 BFGS: 411 17:00:19 -995.597052 0.2740 BFGS: 412 17:00:19 -995.601533 0.2756 BFGS: 413 17:00:20 -995.605996 0.2745 BFGS: 414 17:00:21 -995.610569 0.2759 BFGS: 415 17:00:22 -995.615132 0.2750 BFGS: 416 17:00:22 -995.619794 0.2760 BFGS: 417 17:00:23 -995.624459 0.2752 BFGS: 418 17:00:23 -995.629212 0.2760 BFGS: 419 17:00:24 -995.633980 0.2754 BFGS: 420 17:00:24 -995.638825 0.2758 BFGS: 421 17:00:24 -995.643695 0.2753 BFGS: 422 17:00:25 -995.648636 0.2756 BFGS: 423 17:00:26 -995.653600 0.2752 BFGS: 424 17:00:26 -995.658693 0.2779 BFGS: 425 17:00:27 -995.663763 0.2763 BFGS: 426 17:00:27 -995.668901 0.2765 BFGS: 427 17:00:28 -995.674088 0.2760 BFGS: 428 17:00:29 -995.679314 0.2755 BFGS: 429 17:00:29 -995.684609 0.2753 BFGS: 430 17:00:29 -995.689932 0.2745 BFGS: 431 17:00:30 -995.695330 0.2743 BFGS: 432 17:00:30 -995.700752 0.2734 BFGS: 433 17:00:31 -995.706253 0.2732 BFGS: 434 17:00:32 -995.711774 0.2721 BFGS: 435 17:00:33 -995.717380 0.2719 BFGS: 436 17:00:33 -995.723000 0.2707 BFGS: 437 17:00:34 -995.728709 0.2704 BFGS: 438 17:00:34 -995.734429 0.2690 BFGS: 439 17:00:35 -995.740243 0.2688 BFGS: 440 17:00:36 -995.746061 0.2672 BFGS: 441 17:00:36 -995.751981 0.2670 BFGS: 442 17:00:37 -995.757896 0.2651 BFGS: 443 17:00:37 -995.763924 0.2650 BFGS: 444 17:00:38 -995.769934 0.2628 BFGS: 445 17:00:39 -995.776069 0.2628 BFGS: 446 17:00:39 -995.782174 0.2603 BFGS: 447 17:00:39 -995.788418 0.2603 BFGS: 448 17:00:40 -995.794615 0.2576 BFGS: 449 17:00:41 -995.800967 0.2577 BFGS: 450 17:00:41 -995.807257 0.2546 BFGS: 451 17:00:41 -995.813715 0.2547 BFGS: 452 17:00:42 -995.820099 0.2514 BFGS: 453 17:00:42 -995.826661 0.2515 BFGS: 454 17:00:43 -995.833139 0.2480 BFGS: 455 17:00:43 -995.839801 0.2479 BFGS: 456 17:00:43 -995.846375 0.2443 BFGS: 457 17:00:44 -995.853134 0.2439 BFGS: 458 17:00:44 -995.859806 0.2403 BFGS: 459 17:00:45 -995.866660 0.2397 BFGS: 460 17:00:45 -995.873428 0.2359 BFGS: 461 17:00:46 -995.880375 0.2350 BFGS: 462 17:00:46 -995.887239 0.2312 BFGS: 463 17:00:47 -995.894278 0.2299 BFGS: 464 17:00:47 -995.901236 0.2260 BFGS: 465 17:00:48 -995.908366 0.2244 BFGS: 466 17:00:48 -995.915413 0.2203 BFGS: 467 17:00:49 -995.922634 0.2185 BFGS: 468 17:00:49 -995.929767 0.2141 BFGS: 469 17:00:49 -995.937078 0.2119 BFGS: 470 17:00:50 -995.944292 0.2072 BFGS: 471 17:00:51 -995.951692 0.2047 BFGS: 472 17:00:51 -995.958981 0.1996 BFGS: 473 17:00:51 -995.966470 0.1968 BFGS: 474 17:00:52 -995.973827 0.1911 BFGS: 475 17:00:53 -995.981405 0.1880 BFGS: 476 17:00:53 -995.988821 0.1815 BFGS: 477 17:00:53 -995.995941 0.1783 BFGS: 478 17:00:54 -996.002708 0.1716 BFGS: 479 17:00:54 -996.009094 0.1685 BFGS: 480 17:00:54 -996.015157 0.1615 BFGS: 481 17:00:55 -996.020866 0.1586 BFGS: 482 17:00:55 -996.026282 0.1513 BFGS: 483 17:00:56 -996.031373 0.1484 BFGS: 484 17:00:56 -996.036200 0.1408 BFGS: 485 17:00:56 -996.040730 0.1381 BFGS: 486 17:00:57 -996.045024 0.1301 BFGS: 487 17:00:57 -996.049052 0.1274 BFGS: 488 17:00:57 -996.052872 0.1192 BFGS: 489 17:00:58 -996.056456 0.1164 BFGS: 490 17:00:59 -996.059861 0.1079 BFGS: 491 17:00:59 -996.063060 0.1049 BFGS: 492 17:01:00 -996.066108 0.0980 BFGS: 493 17:01:00 -996.068984 0.0986 BFGS: 494 17:01:01 -996.071734 0.0941 BFGS: 495 17:01:01 -996.074326 0.0928 BFGS: 496 17:01:02 -996.076824 0.0886 BFGS: 497 17:01:02 -996.079219 0.0857 BFGS: 498 17:01:03 -996.081551 0.0806 BFGS: 499 17:01:03 -996.083623 0.0768 BFGS: 500 17:01:03 -996.085390 0.0724 BFGS: 501 17:01:04 -996.086913 0.0685 BFGS: 502 17:01:04 -996.088282 0.0650 BFGS: 503 17:01:05 -996.089526 0.0611 BFGS: 504 17:01:05 -996.090680 0.0579 BFGS: 505 17:01:05 -996.091758 0.0541 BFGS: 506 17:01:06 -996.092775 0.0512 BFGS: 507 17:01:06 -996.093737 0.0475 BFGS: 508 17:01:06 -996.094650 0.0447 BFGS: 509 17:01:06 -996.095517 0.0412 BFGS: 510 17:01:07 -996.096340 0.0384 BFGS: 511 17:01:07 -996.097120 0.0351 BFGS: 512 17:01:07 -996.097856 0.0323 BFGS: 513 17:01:08 -996.098550 0.0292 BFGS: 514 17:01:08 -996.099199 0.0285 BFGS: 515 17:01:08 -996.099803 0.0288 BFGS: 516 17:01:08 -996.100360 0.0288 BFGS: 517 17:01:08 -996.100869 0.0290 BFGS: 518 17:01:09 -996.101328 0.0291 BFGS: 519 17:01:09 -996.101736 0.0292 BFGS: 520 17:01:10 -996.102089 0.0292 BFGS: 521 17:01:10 -996.102387 0.0292 BFGS: 522 17:01:10 -996.102626 0.0290 BFGS: 523 17:01:11 -996.102804 0.0288 BFGS: 524 17:01:11 -996.102918 0.0284 BFGS: 525 17:01:11 -996.102963 0.0279 BFGS: 526 17:01:12 -996.102980 0.0275 BFGS: 527 17:01:12 -996.103034 0.0264 BFGS: 528 17:01:12 -996.103065 0.0248 BFGS: 529 17:01:12 -996.103100 0.0247 BFGS: 530 17:01:13 -996.103147 0.0222 BFGS: 531 17:01:13 -996.103240 0.0212 BFGS: 532 17:01:13 -996.103375 0.0156 BFGS: 533 17:01:14 -996.103486 0.0137 BFGS: 534 17:01:14 -996.103526 0.0106 BFGS: 535 17:01:14 -996.103537 0.0113 BFGS: 536 17:01:14 -996.103547 0.0095 BFGS: 537 17:01:15 -996.103562 0.0078 BFGS: 538 17:01:15 -996.103576 0.0039 BFGS: 539 17:01:15 -996.103583 0.0028 BFGS: 540 17:01:16 -996.103584 0.0016 BFGS: 541 17:01:16 -996.103585 0.0005 BFGS: 542 17:01:16 -996.103585 0.0003 BFGS: 543 17:01:17 -996.103585 0.0004 BFGS: 544 17:01:17 -996.103585 0.0002 BFGS: 545 17:01:17 -996.103585 0.0001 BFGS: 546 17:01:18 -996.103585 0.0001 BFGS: 547 17:01:18 -996.103585 0.0000 BFGS: 548 17:01:18 -996.103585 0.0000 BFGS: 549 17:01:18 -996.103585 0.0000 BFGS: 550 17:01:19 -996.103585 0.0000 BFGS: 551 17:01:19 -996.103585 0.0000 BFGS: 552 17:01:19 -996.103585 0.0000 BFGS: 553 17:01:20 -996.103585 0.0000 BFGS: 554 17:01:20 -996.103585 0.0000 BFGS: 555 17:01:20 -996.103585 0.0000 BFGS: 556 17:01:21 -996.103585 0.0000 BFGS: 557 17:01:21 -996.103585 0.0000 BFGS: 558 17:01:21 -996.103585 0.0000 BFGS: 559 17:01:22 -996.103585 0.0000 Minimization converged after 559 steps. Maximum force component: 6.679513079172556e-09 eV/Angstrom Maximum stress component: 1.6045057172180305e-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 = [[0.00000000e+00 5.95731471e-01 8.62391489e-02] [0.00000000e+00 4.04268529e-01 8.62391489e-02] [0.00000000e+00 5.95731471e-01 9.13760851e-01] [7.15876634e-36 4.04268529e-01 9.13760851e-01] [5.00000000e-01 9.57314706e-02 5.86239149e-01] [5.00000000e-01 9.04268529e-01 5.86239149e-01] [5.00000000e-01 9.57314706e-02 4.13760851e-01] [5.00000000e-01 9.04268529e-01 4.13760851e-01] [7.52898126e-01 9.21260212e-01 1.94349764e-16] [2.47101874e-01 7.87397881e-02 1.94349764e-16] [2.47101874e-01 9.21260212e-01 1.94349764e-16] [7.52898126e-01 7.87397881e-02 1.94349764e-16] [2.52898126e-01 4.21260212e-01 5.00000000e-01] [7.47101874e-01 5.78739788e-01 5.00000000e-01] [7.47101874e-01 4.21260212e-01 5.00000000e-01] [2.52898126e-01 5.78739788e-01 5.00000000e-01] [9.43631920e-01 0.00000000e+00 4.04369259e-01] [5.63680802e-02 0.00000000e+00 4.04369259e-01] [5.63680802e-02 0.00000000e+00 5.95630741e-01] [9.43631920e-01 0.00000000e+00 5.95630741e-01] [4.43631920e-01 5.00000000e-01 9.04369259e-01] [5.56368080e-01 5.00000000e-01 9.04369259e-01] [5.56368080e-01 5.00000000e-01 9.56307406e-02] [4.43631920e-01 5.00000000e-01 9.56307406e-02] [3.15372029e-01 4.20604340e-01 7.52743327e-01] [6.84627971e-01 5.79395660e-01 7.52743327e-01] [6.84627971e-01 4.20604340e-01 2.47256673e-01] [3.15372029e-01 5.79395660e-01 2.47256673e-01] [8.15372029e-01 9.20604340e-01 2.52743327e-01] [1.84627971e-01 7.93956599e-02 2.52743327e-01] [1.84627971e-01 9.20604340e-01 7.47256673e-01] [8.15372029e-01 7.93956599e-02 7.47256673e-01] [6.84627971e-01 5.79395660e-01 2.47256673e-01] [3.15372029e-01 4.20604340e-01 2.47256673e-01] [3.15372029e-01 5.79395660e-01 7.52743327e-01] [6.84627971e-01 4.20604340e-01 7.52743327e-01] [1.84627971e-01 7.93956599e-02 7.47256673e-01] [8.15372029e-01 9.20604340e-01 7.47256673e-01] [8.15372029e-01 7.93956599e-02 2.52743327e-01] [1.84627971e-01 9.20604340e-01 2.52743327e-01] [3.96923211e-01 3.74373153e-01 8.32275996e-01] [6.03076789e-01 6.25626847e-01 8.32275996e-01] [6.03076789e-01 3.74373153e-01 1.67724004e-01] [3.96923211e-01 6.25626847e-01 1.67724004e-01] [8.96923211e-01 8.74373153e-01 3.32275996e-01] [1.03076789e-01 1.25626847e-01 3.32275996e-01] [1.03076789e-01 8.74373153e-01 6.67724004e-01] [8.96923211e-01 1.25626847e-01 6.67724004e-01] [6.03076789e-01 6.25626847e-01 1.67724004e-01] [3.96923211e-01 3.74373153e-01 1.67724004e-01] [3.96923211e-01 6.25626847e-01 8.32275996e-01] [6.03076789e-01 3.74373153e-01 8.32275996e-01] [1.03076789e-01 1.25626847e-01 6.67724004e-01] [8.96923211e-01 8.74373153e-01 6.67724004e-01] [8.96923211e-01 1.25626847e-01 3.32275996e-01] [1.03076789e-01 8.74373153e-01 3.32275996e-01] [2.84823449e-01 3.42322789e-01 6.25710725e-01] [7.15176551e-01 6.57677211e-01 6.25710725e-01] [7.15176551e-01 3.42322789e-01 3.74289275e-01] [2.84823449e-01 6.57677211e-01 3.74289275e-01] [7.84823449e-01 8.42322789e-01 1.25710725e-01] [2.15176551e-01 1.57677211e-01 1.25710725e-01] [2.15176551e-01 8.42322789e-01 8.74289275e-01] [7.84823449e-01 1.57677211e-01 8.74289275e-01] [7.15176551e-01 6.57677211e-01 3.74289275e-01] [2.84823449e-01 3.42322789e-01 3.74289275e-01] [2.84823449e-01 6.57677211e-01 6.25710725e-01] [7.15176551e-01 3.42322789e-01 6.25710725e-01] [2.15176551e-01 1.57677211e-01 8.74289275e-01] [7.84823449e-01 8.42322789e-01 8.74289275e-01] [7.84823449e-01 1.57677211e-01 1.25710725e-01] [2.15176551e-01 8.42322789e-01 1.25710725e-01] [4.48085675e-01 2.49564829e-01 7.82374198e-01] [5.51914325e-01 7.50435171e-01 7.82374198e-01] [5.51914325e-01 2.49564829e-01 2.17625802e-01] [4.48085675e-01 7.50435171e-01 2.17625802e-01] [9.48085675e-01 7.49564829e-01 2.82374198e-01] [5.19143252e-02 2.50435171e-01 2.82374198e-01] [5.19143252e-02 7.49564829e-01 7.17625802e-01] [9.48085675e-01 2.50435171e-01 7.17625802e-01] [5.51914325e-01 7.50435171e-01 2.17625802e-01] [4.48085675e-01 2.49564829e-01 2.17625802e-01] [4.48085675e-01 7.50435171e-01 7.82374198e-01] [5.51914325e-01 2.49564829e-01 7.82374198e-01] [5.19143252e-02 2.50435171e-01 7.17625802e-01] [9.48085675e-01 7.49564829e-01 7.17625802e-01] [9.48085675e-01 2.50435171e-01 2.82374198e-01] [5.19143252e-02 7.49564829e-01 2.82374198e-01] [3.37286473e-01 2.15115418e-01 5.78661284e-01] [6.62713527e-01 7.84884582e-01 5.78661284e-01] [6.62713527e-01 2.15115418e-01 4.21338716e-01] [3.37286473e-01 7.84884582e-01 4.21338716e-01] [8.37286473e-01 7.15115418e-01 7.86612841e-02] [1.62713527e-01 2.84884582e-01 7.86612841e-02] [1.62713527e-01 7.15115418e-01 9.21338716e-01] [8.37286473e-01 2.84884582e-01 9.21338716e-01] [6.62713527e-01 7.84884582e-01 4.21338716e-01] [3.37286473e-01 2.15115418e-01 4.21338716e-01] [3.37286473e-01 7.84884582e-01 5.78661284e-01] [6.62713527e-01 2.15115418e-01 5.78661284e-01] [1.62713527e-01 2.84884582e-01 9.21338716e-01] [8.37286473e-01 7.15115418e-01 9.21338716e-01] [8.37286473e-01 2.84884582e-01 7.86612841e-02] [1.62713527e-01 7.15115418e-01 7.86612841e-02] [4.18405070e-01 1.68106994e-01 6.58066932e-01] [5.81594930e-01 8.31893006e-01 6.58066932e-01] [5.81594930e-01 1.68106994e-01 3.41933068e-01] [4.18405070e-01 8.31893006e-01 3.41933068e-01] [9.18405070e-01 6.68106994e-01 1.58066932e-01] [8.15949305e-02 3.31893006e-01 1.58066932e-01] [8.15949305e-02 6.68106994e-01 8.41933068e-01] [9.18405070e-01 3.31893006e-01 8.41933068e-01] [5.81594930e-01 8.31893006e-01 3.41933068e-01] [4.18405070e-01 1.68106994e-01 3.41933068e-01] [4.18405070e-01 8.31893006e-01 6.58066932e-01] [5.81594930e-01 1.68106994e-01 6.58066932e-01] [8.15949305e-02 3.31893006e-01 8.41933068e-01] [9.18405070e-01 6.68106994e-01 8.41933068e-01] [9.18405070e-01 3.31893006e-01 1.58066932e-01] [8.15949305e-02 6.68106994e-01 1.58066932e-01]] cellpar = Cell([[14.198003760796093, 0.0, 0.0], [0.0, 9.25345303473253, -3.212689887693854e-34], [0.0, 2.277899296818648e-31, 9.343040528644364]]) forces = [[ 0.00000000e+00 4.18701417e-09 6.74654165e-10] [ 0.00000000e+00 -4.18701417e-09 6.74654165e-10] [ 0.00000000e+00 4.18701417e-09 -6.74654165e-10] [ 0.00000000e+00 -4.18701417e-09 -6.74654165e-10] [ 0.00000000e+00 4.18701417e-09 6.74654165e-10] [ 0.00000000e+00 -4.18701417e-09 6.74654165e-10] [ 0.00000000e+00 4.18701417e-09 -6.74654165e-10] [ 0.00000000e+00 -4.18701417e-09 -6.74654165e-10] [-1.01564930e-09 1.22306885e-09 -4.24635098e-44] [ 1.01564930e-09 -1.22306885e-09 4.24635098e-44] [ 1.01564930e-09 1.22306885e-09 -4.24635098e-44] [-1.01564930e-09 -1.22306885e-09 4.24635098e-44] [-1.01564930e-09 1.22306885e-09 -4.24635098e-44] [ 1.01564930e-09 -1.22306885e-09 4.24635098e-44] [ 1.01564930e-09 1.22306885e-09 -4.24635098e-44] [-1.01564930e-09 -1.22306885e-09 4.24635098e-44] [ 3.73037181e-10 1.82492183e-30 1.64064758e-09] [-3.73037181e-10 4.00001472e-41 1.64064758e-09] [-3.73037181e-10 -4.00001472e-41 -1.64064758e-09] [ 3.73037181e-10 -1.36869138e-30 -1.64064758e-09] [ 3.73037181e-10 4.00001472e-41 1.64064758e-09] [-3.73037181e-10 4.00001472e-41 1.64064758e-09] [-3.73037181e-10 -4.00001472e-41 -1.64064758e-09] [ 3.73037181e-10 -4.00001472e-41 -1.64064758e-09] [-8.16303554e-10 2.63968508e-10 1.41876194e-09] [ 8.16303554e-10 -2.63968508e-10 1.41876194e-09] [ 8.16303554e-10 2.63968508e-10 -1.41876194e-09] [-8.16303554e-10 -2.63968508e-10 -1.41876194e-09] [-8.16303554e-10 2.63968508e-10 1.41876194e-09] [ 8.16303554e-10 -2.63968508e-10 1.41876194e-09] [ 8.16303554e-10 2.63968508e-10 -1.41876194e-09] [-8.16303554e-10 -2.63968508e-10 -1.41876194e-09] [ 8.16303554e-10 -2.63968508e-10 -1.41876194e-09] [-8.16303554e-10 2.63968508e-10 -1.41876194e-09] [-8.16303554e-10 -2.63968508e-10 1.41876194e-09] [ 8.16303554e-10 2.63968508e-10 1.41876194e-09] [ 8.16303554e-10 -2.63968508e-10 -1.41876194e-09] [-8.16303554e-10 2.63968508e-10 -1.41876194e-09] [-8.16303554e-10 -2.63968508e-10 1.41876194e-09] [ 8.16303554e-10 2.63968508e-10 1.41876194e-09] [ 4.61227450e-10 -2.41905201e-09 3.46423927e-10] [-4.61227450e-10 2.41905201e-09 3.46423927e-10] [-4.61227450e-10 -2.41905201e-09 -3.46423927e-10] [ 4.61227450e-10 2.41905201e-09 -3.46423927e-10] [ 4.61227450e-10 -2.41905201e-09 3.46423927e-10] [-4.61227450e-10 2.41905201e-09 3.46423927e-10] [-4.61227450e-10 -2.41905201e-09 -3.46423927e-10] [ 4.61227450e-10 2.41905201e-09 -3.46423927e-10] [-4.61227450e-10 2.41905201e-09 -3.46423927e-10] [ 4.61227450e-10 -2.41905201e-09 -3.46423927e-10] [ 4.61227450e-10 2.41905201e-09 3.46423927e-10] [-4.61227450e-10 -2.41905201e-09 3.46423927e-10] [-4.61227450e-10 2.41905201e-09 -3.46423927e-10] [ 4.61227450e-10 -2.41905201e-09 -3.46423927e-10] [ 4.61227450e-10 2.41905201e-09 3.46423927e-10] [-4.61227450e-10 -2.41905201e-09 3.46423927e-10] [-5.06564308e-09 -1.00293603e-09 1.34237655e-09] [ 5.06564308e-09 1.00293603e-09 1.34237655e-09] [ 5.06564308e-09 -1.00293603e-09 -1.34237655e-09] [-5.06564308e-09 1.00293603e-09 -1.34237655e-09] [-5.06564308e-09 -1.00293603e-09 1.34237655e-09] [ 5.06564308e-09 1.00293603e-09 1.34237655e-09] [ 5.06564308e-09 -1.00293603e-09 -1.34237655e-09] [-5.06564308e-09 1.00293603e-09 -1.34237655e-09] [ 5.06564308e-09 1.00293603e-09 -1.34237655e-09] [-5.06564308e-09 -1.00293603e-09 -1.34237655e-09] [-5.06564308e-09 1.00293603e-09 1.34237655e-09] [ 5.06564308e-09 -1.00293603e-09 1.34237655e-09] [ 5.06564308e-09 1.00293603e-09 -1.34237655e-09] [-5.06564308e-09 -1.00293603e-09 -1.34237655e-09] [-5.06564308e-09 1.00293603e-09 1.34237655e-09] [ 5.06564308e-09 -1.00293603e-09 1.34237655e-09] [-4.93155745e-11 -2.51881236e-09 -3.49855387e-09] [ 4.93155745e-11 2.51881236e-09 -3.49855387e-09] [ 4.93155745e-11 -2.51881236e-09 3.49855387e-09] [-4.93155745e-11 2.51881236e-09 3.49855387e-09] [-4.93155745e-11 -2.51881236e-09 -3.49855387e-09] [ 4.93155745e-11 2.51881236e-09 -3.49855387e-09] [ 4.93155745e-11 -2.51881236e-09 3.49855387e-09] [-4.93155745e-11 2.51881236e-09 3.49855387e-09] [ 4.93155745e-11 2.51881236e-09 3.49855387e-09] [-4.93155745e-11 -2.51881236e-09 3.49855387e-09] [-4.93155745e-11 2.51881236e-09 -3.49855387e-09] [ 4.93155745e-11 -2.51881236e-09 -3.49855387e-09] [ 4.93155745e-11 2.51881236e-09 3.49855387e-09] [-4.93155745e-11 -2.51881236e-09 3.49855387e-09] [-4.93155745e-11 2.51881236e-09 -3.49855387e-09] [ 4.93155745e-11 -2.51881236e-09 -3.49855387e-09] [ 6.67951308e-09 -3.56883775e-09 1.85205277e-09] [-6.67951308e-09 3.56883775e-09 1.85205277e-09] [-6.67951308e-09 -3.56883775e-09 -1.85205277e-09] [ 6.67951308e-09 3.56883775e-09 -1.85205277e-09] [ 6.67951308e-09 -3.56883775e-09 1.85205277e-09] [-6.67951308e-09 3.56883775e-09 1.85205277e-09] [-6.67951308e-09 -3.56883775e-09 -1.85205277e-09] [ 6.67951308e-09 3.56883775e-09 -1.85205277e-09] [-6.67951308e-09 3.56883775e-09 -1.85205277e-09] [ 6.67951308e-09 -3.56883775e-09 -1.85205277e-09] [ 6.67951308e-09 3.56883775e-09 1.85205277e-09] [-6.67951308e-09 -3.56883775e-09 1.85205277e-09] [-6.67951308e-09 3.56883775e-09 -1.85205277e-09] [ 6.67951308e-09 -3.56883775e-09 -1.85205277e-09] [ 6.67951308e-09 3.56883775e-09 1.85205277e-09] [-6.67951308e-09 -3.56883775e-09 1.85205277e-09] [ 4.25680336e-09 -1.40112819e-10 -3.69734699e-11] [-4.25680336e-09 1.40112819e-10 -3.69734699e-11] [-4.25680336e-09 -1.40112819e-10 3.69734699e-11] [ 4.25680336e-09 1.40112819e-10 3.69734699e-11] [ 4.25680336e-09 -1.40112819e-10 -3.69734699e-11] [-4.25680336e-09 1.40112819e-10 -3.69734699e-11] [-4.25680336e-09 -1.40112819e-10 3.69734699e-11] [ 4.25680336e-09 1.40112819e-10 3.69734699e-11] [-4.25680336e-09 1.40112819e-10 3.69734699e-11] [ 4.25680336e-09 -1.40112819e-10 3.69734699e-11] [ 4.25680336e-09 1.40112819e-10 -3.69734699e-11] [-4.25680336e-09 -1.40112819e-10 -3.69734699e-11] [-4.25680336e-09 1.40112819e-10 3.69734699e-11] [ 4.25680336e-09 -1.40112819e-10 3.69734699e-11] [ 4.25680336e-09 1.40112819e-10 -3.69734699e-11] [-4.25680336e-09 -1.40112819e-10 -3.69734699e-11]] stress = [ 4.83598370e-12 -1.60450572e-10 -1.13007813e-10 -9.12448530e-33 0.00000000e+00 0.00000000e+00] energy per atom = -8.126117004360461 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0