element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 02:27:18 -1350.193310 0.7768 BFGS: 1 02:27:34 -1350.957500 0.5765 BFGS: 2 02:27:51 -1352.716287 0.6167 BFGS: 3 02:28:04 -1353.068036 0.5144 BFGS: 4 02:28:19 -1354.203998 0.3661 BFGS: 5 02:28:33 -1354.547882 0.5151 BFGS: 6 02:28:48 -1355.080007 0.6657 BFGS: 7 02:29:07 -1355.362755 0.5832 BFGS: 8 02:29:25 -1355.694556 0.5399 BFGS: 9 02:29:37 -1356.448268 0.4007 BFGS: 10 02:29:54 -1356.753408 0.3427 BFGS: 11 02:30:05 -1357.115191 0.3010 BFGS: 12 02:30:22 -1357.366855 0.2972 BFGS: 13 02:30:37 -1357.748878 0.3641 BFGS: 14 02:30:57 -1358.114998 0.5210 BFGS: 15 02:31:17 -1359.204854 0.7125 BFGS: 16 02:31:27 -1360.655832 0.5696 BFGS: 17 02:31:39 -1361.556028 0.4543 BFGS: 18 02:32:00 -1362.087155 0.2894 BFGS: 19 02:32:22 -1362.390464 0.2713 BFGS: 20 02:32:32 -1362.737349 0.3076 BFGS: 21 02:32:50 -1363.009516 0.3650 BFGS: 22 02:33:11 -1363.565570 0.4241 BFGS: 23 02:33:21 -1363.942462 0.4595 BFGS: 24 02:33:37 -1364.278974 0.4765 BFGS: 25 02:33:53 -1364.566568 0.4032 BFGS: 26 02:34:09 -1364.823547 0.2330 BFGS: 27 02:34:24 -1365.082743 0.2460 BFGS: 28 02:34:46 -1365.459633 0.3480 BFGS: 29 02:35:01 -1365.640535 0.7001 BFGS: 30 02:35:18 -1365.892612 0.7296 BFGS: 31 02:35:37 -1366.347048 0.6338 BFGS: 32 02:35:54 -1366.724202 0.7586 BFGS: 33 02:36:08 -1367.456774 0.8516 BFGS: 34 02:36:23 -1368.280356 1.1551 BFGS: 35 02:36:40 -1369.176568 1.1201 BFGS: 36 02:36:54 -1370.203072 0.9957 BFGS: 37 02:37:15 -1371.102758 1.0385 BFGS: 38 02:37:25 -1371.951728 1.0704 BFGS: 39 02:37:41 -1372.796015 1.0688 BFGS: 40 02:37:54 -1373.556196 1.0216 BFGS: 41 02:38:07 -1374.243183 1.0052 BFGS: 42 02:38:25 -1374.890590 0.9502 BFGS: 43 02:38:39 -1375.501768 0.8094 BFGS: 44 02:38:53 -1376.120132 0.8584 BFGS: 45 02:39:11 -1376.754634 0.9528 BFGS: 46 02:39:18 -1377.324395 1.0101 BFGS: 47 02:39:34 -1377.932648 1.0392 BFGS: 48 02:39:47 -1378.572439 1.0585 BFGS: 49 02:40:00 -1379.253044 1.0655 BFGS: 50 02:40:13 -1380.335314 1.2580 BFGS: 51 02:40:33 -1383.179493 2.1767 BFGS: 52 02:40:48 -1387.313855 1.7682 BFGS: 53 02:41:07 -1389.705032 1.3063 BFGS: 54 02:41:21 -1391.391304 1.0574 BFGS: 55 02:41:30 -1392.645438 0.8749 BFGS: 56 02:41:46 -1393.620113 0.8105 BFGS: 57 02:42:00 -1394.424604 0.7676 BFGS: 58 02:42:20 -1395.130595 0.7361 BFGS: 59 02:42:33 -1395.767045 0.6974 BFGS: 60 02:42:40 -1396.307400 0.6707 BFGS: 61 02:42:50 -1396.785484 0.6418 BFGS: 62 02:42:52 -1397.217566 0.6273 BFGS: 63 02:43:06 -1397.588857 0.6091 BFGS: 64 02:43:20 -1397.924384 0.5867 BFGS: 65 02:43:38 -1398.176205 0.5623 BFGS: 66 02:43:56 -1398.465124 0.5351 BFGS: 67 02:44:17 -1398.799214 0.5037 BFGS: 68 02:44:37 -1399.189607 0.4794 BFGS: 69 02:44:44 -1399.416169 0.4302 BFGS: 70 02:44:59 -1399.451755 0.3511 BFGS: 71 02:45:06 -1399.526765 0.3497 BFGS: 72 02:45:23 -1399.830105 0.2355 BFGS: 73 02:45:41 -1399.945972 0.2559 BFGS: 74 02:45:57 -1399.968599 0.2515 BFGS: 75 02:46:18 -1400.087993 0.2678 BFGS: 76 02:46:36 -1400.151085 0.2512 BFGS: 77 02:46:48 -1400.230658 0.2448 BFGS: 78 02:47:05 -1400.333553 0.2602 BFGS: 79 02:47:23 -1400.476791 0.3587 BFGS: 80 02:47:37 -1400.626740 0.2304 BFGS: 81 02:47:53 -1400.776802 0.1907 BFGS: 82 02:48:11 -1400.905055 0.1742 BFGS: 83 02:48:30 -1400.985925 0.1796 BFGS: 84 02:48:42 -1401.018420 0.1724 BFGS: 85 02:48:58 -1401.044135 0.3363 BFGS: 86 02:49:06 -1401.078832 0.1557 BFGS: 87 02:49:26 -1401.115213 0.1622 BFGS: 88 02:49:45 -1401.144602 0.1857 BFGS: 89 02:49:51 -1401.162938 0.1720 BFGS: 90 02:50:09 -1401.187158 0.1505 BFGS: 91 02:50:28 -1401.186011 0.1292 BFGS: 92 02:50:43 -1401.223156 0.1321 BFGS: 93 02:50:58 -1401.242999 0.4933 BFGS: 94 02:51:14 -1401.270843 0.2979 BFGS: 95 02:51:31 -1401.322231 0.1446 BFGS: 96 02:51:52 -1401.339872 0.1388 BFGS: 97 02:52:08 -1401.349671 0.1404 BFGS: 98 02:52:23 -1401.365674 0.1404 BFGS: 99 02:52:33 -1401.387146 0.1383 BFGS: 100 02:52:51 -1401.412503 0.1370 BFGS: 101 02:53:15 -1401.436247 0.1456 BFGS: 102 02:53:33 -1401.453012 0.1496 BFGS: 103 02:53:52 -1401.476622 0.1987 BFGS: 104 02:54:10 -1401.491765 0.1856 BFGS: 105 02:54:32 -1401.529212 0.1628 BFGS: 106 02:54:51 -1401.501487 0.2414 BFGS: 107 02:54:59 -1401.523256 0.1937 BFGS: 108 02:55:16 -1401.545042 0.4962 BFGS: 109 02:55:30 -1401.484218 0.1785 BFGS: 110 02:55:42 -1401.564552 0.8036 BFGS: 111 02:55:58 -1401.462992 0.3440 BFGS: 112 02:56:13 -1401.540370 0.2195 BFGS: 113 02:56:35 -1401.561688 0.1485 BFGS: 114 02:56:41 -1401.566536 0.1424 BFGS: 115 02:56:50 -1401.580522 0.1413 BFGS: 116 02:57:06 -1401.593857 0.1433 BFGS: 117 02:57:23 -1401.606204 0.1449 BFGS: 118 02:57:34 -1401.618721 0.1455 BFGS: 119 02:57:47 -1401.633342 0.1475 BFGS: 120 02:58:04 -1401.648353 0.1528 BFGS: 121 02:58:22 -1401.661353 0.1581 BFGS: 122 02:58:39 -1401.673197 0.1614 BFGS: 123 02:58:58 -1401.683911 0.1617 BFGS: 124 02:59:11 -1401.693532 0.1586 BFGS: 125 02:59:27 -1401.702199 0.1517 BFGS: 126 02:59:41 -1401.710333 0.1407 BFGS: 127 02:59:56 -1401.718685 0.1261 BFGS: 128 03:00:16 -1401.728106 0.1215 BFGS: 129 03:00:27 -1401.738987 0.1181 BFGS: 130 03:00:38 -1401.751299 0.1126 BFGS: 131 03:00:50 -1401.764615 0.1049 BFGS: 132 03:01:06 -1401.778618 0.1065 BFGS: 133 03:01:25 -1401.792954 0.1078 BFGS: 134 03:01:44 -1401.807397 0.1085 BFGS: 135 03:02:00 -1401.821785 0.1086 BFGS: 136 03:02:18 -1401.836004 0.1083 BFGS: 137 03:02:37 -1401.849977 0.1077 BFGS: 138 03:02:55 -1401.863645 0.1069 BFGS: 139 03:03:16 -1401.876965 0.1058 BFGS: 140 03:03:29 -1401.889915 0.1047 BFGS: 141 03:03:43 -1401.902484 0.1035 BFGS: 142 03:03:56 -1401.914677 0.1023 BFGS: 143 03:04:14 -1401.926508 0.1010 BFGS: 144 03:04:19 -1401.937994 0.0997 BFGS: 145 03:04:34 -1401.949155 0.0984 BFGS: 146 03:04:44 -1401.960014 0.0971 BFGS: 147 03:04:58 -1401.970586 0.0958 BFGS: 148 03:05:14 -1401.980879 0.0945 BFGS: 149 03:05:28 -1401.990916 0.0931 BFGS: 150 03:05:42 -1402.000715 0.0918 BFGS: 151 03:05:56 -1402.010297 0.0904 BFGS: 152 03:06:10 -1402.019681 0.0891 BFGS: 153 03:06:30 -1402.028882 0.0877 BFGS: 154 03:06:50 -1402.037911 0.0863 BFGS: 155 03:07:10 -1402.046777 0.0849 BFGS: 156 03:07:28 -1402.055261 0.0834 BFGS: 157 03:07:49 -1402.064937 0.0816 BFGS: 158 03:08:11 -1402.073607 0.0797 BFGS: 159 03:08:31 -1402.082855 0.0786 BFGS: 160 03:08:45 -1402.091287 0.0779 BFGS: 161 03:09:03 -1402.099580 0.0771 BFGS: 162 03:09:23 -1402.107680 0.0761 BFGS: 163 03:09:39 -1402.115586 0.0749 BFGS: 164 03:09:57 -1402.123304 0.0737 BFGS: 165 03:10:17 -1402.130842 0.0723 BFGS: 166 03:10:33 -1402.138205 0.0709 BFGS: 167 03:10:44 -1402.145405 0.0703 BFGS: 168 03:11:03 -1402.152451 0.0715 BFGS: 169 03:11:15 -1402.159358 0.0725 BFGS: 170 03:11:28 -1402.166137 0.0733 BFGS: 171 03:11:43 -1402.172800 0.0738 BFGS: 172 03:11:56 -1402.179357 0.0742 BFGS: 173 03:12:13 -1402.185815 0.0744 BFGS: 174 03:12:35 -1402.192181 0.0745 BFGS: 175 03:12:53 -1402.198462 0.0743 BFGS: 176 03:13:09 -1402.204666 0.0741 BFGS: 177 03:13:19 -1402.210802 0.0737 BFGS: 178 03:13:36 -1402.216879 0.0733 BFGS: 179 03:13:53 -1402.222904 0.0727 BFGS: 180 03:14:12 -1402.228872 0.0721 BFGS: 181 03:14:28 -1402.234783 0.0734 BFGS: 182 03:14:46 -1402.240649 0.0761 BFGS: 183 03:15:03 -1402.247720 0.2106 BFGS: 184 03:15:22 -1402.358270 0.0998 BFGS: 185 03:15:41 -1402.371040 0.1096 BFGS: 186 03:15:57 -1402.383211 0.1176 BFGS: 187 03:16:17 -1402.394834 0.1240 BFGS: 188 03:16:30 -1402.405021 0.1286 BFGS: 189 03:16:48 -1402.413138 0.4022 BFGS: 190 03:17:04 -1402.422630 0.1342 BFGS: 191 03:17:27 -1402.435060 0.1261 BFGS: 192 03:17:47 -1402.456151 0.5872 BFGS: 193 03:18:05 -1402.396985 0.1163 BFGS: 194 03:18:24 -1402.393442 1.8216 BFGS: 195 03:18:47 -1402.419726 0.1034 BFGS: 196 03:19:06 -1402.435166 0.0706 BFGS: 197 03:19:17 -1402.444869 1.2449 BFGS: 198 03:19:22 -1402.453373 0.0530 BFGS: 199 03:19:43 -1402.466007 0.5754 BFGS: 200 03:20:05 -1402.480009 0.8069 BFGS: 201 03:20:18 -1402.489785 0.3307 BFGS: 202 03:20:31 -1402.495778 0.3201 BFGS: 203 03:20:46 -1402.500747 0.2453 BFGS: 204 03:21:07 -1402.504959 0.1909 BFGS: 205 03:21:24 -1402.508692 0.1462 BFGS: 206 03:21:36 -1402.512053 0.1113 BFGS: 207 03:21:50 -1402.515079 0.0837 BFGS: 208 03:22:07 -1402.517760 0.0622 BFGS: 209 03:22:19 -1402.520045 0.0485 BFGS: 210 03:22:40 -1402.521857 0.0469 BFGS: 211 03:23:00 -1402.522995 0.0440 BFGS: 212 03:23:16 -1402.523614 0.0422 BFGS: 213 03:23:24 -1402.524755 0.0382 BFGS: 214 03:23:38 -1402.525313 0.0358 BFGS: 215 03:23:56 -1402.525651 0.0345 BFGS: 216 03:24:13 -1402.525867 0.0342 BFGS: 217 03:24:30 -1402.526115 0.0347 BFGS: 218 03:24:44 -1402.526389 0.0415 BFGS: 219 03:25:00 -1402.526747 0.0571 BFGS: 220 03:25:16 -1402.527201 0.0781 BFGS: 221 03:25:34 -1402.527815 0.1033 BFGS: 222 03:25:53 -1402.528467 0.1346 BFGS: 223 03:26:15 -1402.528808 0.1281 BFGS: 224 03:26:27 -1402.529211 0.1340 BFGS: 225 03:26:44 -1402.529546 0.1339 BFGS: 226 03:27:01 -1402.529719 0.2128 BFGS: 227 03:27:10 -1402.530236 0.1338 BFGS: 228 03:27:24 -1402.531096 0.1098 BFGS: 229 03:27:42 -1402.532029 0.0825 BFGS: 230 03:28:01 -1402.533643 0.0425 BFGS: 231 03:28:16 -1402.534309 0.0324 BFGS: 232 03:28:35 -1402.534931 0.0247 BFGS: 233 03:28:42 -1402.535170 0.0227 BFGS: 234 03:29:00 -1402.535406 0.0195 BFGS: 235 03:29:15 -1402.535498 0.0198 BFGS: 236 03:29:27 -1402.535649 0.0201 BFGS: 237 03:29:36 -1402.535752 0.0202 BFGS: 238 03:29:41 -1402.536036 0.0212 BFGS: 239 03:29:54 -1402.536507 0.0232 BFGS: 240 03:30:13 -1402.537726 0.0273 BFGS: 241 03:30:24 -1402.539010 0.0299 BFGS: 242 03:30:36 -1402.540391 0.0314 BFGS: 243 03:30:52 -1402.541839 0.0319 BFGS: 244 03:31:06 -1402.543090 0.0346 BFGS: 245 03:31:22 -1402.544814 0.0493 BFGS: 246 03:31:35 -1402.546542 0.0402 BFGS: 247 03:31:45 -1402.548049 0.0257 BFGS: 248 03:31:51 -1402.550531 0.0201 BFGS: 249 03:32:05 -1402.551486 0.0253 BFGS: 250 03:32:13 -1402.551871 0.0231 BFGS: 251 03:32:23 -1402.552906 0.0229 BFGS: 252 03:32:35 -1402.553755 0.0233 BFGS: 253 03:32:54 -1402.554563 0.0240 BFGS: 254 03:33:13 -1402.555384 0.0249 BFGS: 255 03:33:33 -1402.556231 0.0259 BFGS: 256 03:33:49 -1402.557098 0.0269 BFGS: 257 03:34:08 -1402.557974 0.0278 BFGS: 258 03:34:19 -1402.558846 0.0287 BFGS: 259 03:34:28 -1402.559695 0.0297 BFGS: 260 03:34:45 -1402.560506 0.0306 BFGS: 261 03:34:51 -1402.561260 0.0315 BFGS: 262 03:35:06 -1402.561942 0.0324 BFGS: 263 03:35:20 -1402.562540 0.0333 BFGS: 264 03:35:28 -1402.563045 0.0341 BFGS: 265 03:35:42 -1402.563458 0.0350 BFGS: 266 03:36:01 -1402.563799 0.0358 BFGS: 267 03:36:10 -1402.564122 0.0365 BFGS: 268 03:36:28 -1402.564529 0.0369 BFGS: 269 03:36:45 -1402.565278 0.0372 BFGS: 270 03:37:03 -1402.566434 0.0371 BFGS: 271 03:37:19 -1402.567966 0.0368 BFGS: 272 03:37:39 -1402.569762 0.0364 BFGS: 273 03:38:01 -1402.571716 0.0360 BFGS: 274 03:38:22 -1402.573757 0.0356 BFGS: 275 03:38:35 -1402.575846 0.0351 BFGS: 276 03:38:51 -1402.577960 0.0347 BFGS: 277 03:39:07 -1402.580087 0.0343 BFGS: 278 03:39:29 -1402.582222 0.0340 BFGS: 279 03:39:50 -1402.584360 0.0336 BFGS: 280 03:40:13 -1402.586499 0.0333 BFGS: 281 03:40:31 -1402.588637 0.0330 BFGS: 282 03:40:46 -1402.590774 0.0327 BFGS: 283 03:41:02 -1402.592909 0.0324 BFGS: 284 03:41:17 -1402.595040 0.0321 BFGS: 285 03:41:36 -1402.597167 0.0319 BFGS: 286 03:41:48 -1402.599290 0.0316 BFGS: 287 03:42:03 -1402.601408 0.0313 BFGS: 288 03:42:18 -1402.603520 0.0311 BFGS: 289 03:42:38 -1402.605625 0.0309 BFGS: 290 03:42:56 -1402.607723 0.0306 BFGS: 291 03:43:12 -1402.609813 0.0304 BFGS: 292 03:43:17 -1402.611895 0.0302 BFGS: 293 03:43:33 -1402.613969 0.0299 BFGS: 294 03:43:50 -1402.616033 0.0297 BFGS: 295 03:44:09 -1402.618087 0.0295 BFGS: 296 03:44:24 -1402.620131 0.0293 BFGS: 297 03:44:40 -1402.622164 0.0290 BFGS: 298 03:44:48 -1402.624186 0.0288 BFGS: 299 03:45:02 -1402.626195 0.0286 BFGS: 300 03:45:19 -1402.628193 0.0284 BFGS: 301 03:45:31 -1402.630178 0.0282 BFGS: 302 03:45:41 -1402.632151 0.0280 BFGS: 303 03:45:57 -1402.634112 0.0278 BFGS: 304 03:46:10 -1402.636059 0.0276 BFGS: 305 03:46:23 -1402.637995 0.0273 BFGS: 306 03:46:39 -1402.639908 0.0271 BFGS: 307 03:46:51 -1402.641813 0.0269 BFGS: 308 03:47:08 -1402.643674 0.0267 BFGS: 309 03:47:19 -1402.645476 0.0265 BFGS: 310 03:47:32 -1402.647142 0.0263 BFGS: 311 03:47:40 -1402.648648 0.0263 BFGS: 312 03:47:46 -1402.650024 0.0264 BFGS: 313 03:47:53 -1402.651326 0.0266 BFGS: 314 03:48:04 -1402.652588 0.0269 BFGS: 315 03:48:15 -1402.653823 0.0272 BFGS: 316 03:48:26 -1402.655037 0.0275 BFGS: 317 03:48:34 -1402.656223 0.0279 BFGS: 318 03:48:40 -1402.657402 0.0283 BFGS: 319 03:48:46 -1402.658545 0.0288 BFGS: 320 03:48:51 -1402.659680 0.0293 BFGS: 321 03:48:56 -1402.660781 0.0298 BFGS: 322 03:49:01 -1402.661876 0.0388 BFGS: 323 03:49:21 -1402.662948 0.0325 BFGS: 324 03:49:41 -1402.663992 0.0317 BFGS: 325 03:49:59 -1402.664831 11.1054 BFGS: 326 03:50:11 -1402.666290 0.9486 BFGS: 327 03:50:20 -1402.667647 0.4466 BFGS: 328 03:50:32 -1402.668821 0.2861 BFGS: 329 03:50:50 -1402.670010 0.2092 BFGS: 330 03:51:07 -1402.671156 0.1647 BFGS: 331 03:51:27 -1402.672269 0.1360 BFGS: 332 03:51:31 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-1403.038126 0.9452 BFGS: 666 04:42:33 -1403.041825 0.9450 BFGS: 667 04:42:37 -1403.045586 0.9436 BFGS: 668 04:42:41 -1403.049412 0.9416 BFGS: 669 04:42:45 -1403.053307 0.9397 BFGS: 670 04:42:48 -1403.057276 0.9389 BFGS: 671 04:42:52 -1403.061333 0.9401 BFGS: 672 04:42:56 -1403.065490 0.9449 BFGS: 673 04:42:59 -1403.069763 0.9541 BFGS: 674 04:43:03 -1403.074175 0.9688 BFGS: 675 04:43:07 -1403.078757 0.9901 BFGS: 676 04:43:10 -1403.083553 1.0192 BFGS: 677 04:43:13 -1403.088618 1.0572 BFGS: 678 04:43:17 -1403.094017 1.1051 BFGS: 679 04:43:22 -1403.099815 1.1638 BFGS: 680 04:43:26 -1403.106054 1.2339 BFGS: 681 04:43:29 -1403.112704 1.3153 BFGS: 682 04:43:32 -1403.119638 1.4078 BFGS: 683 04:43:36 -1403.126664 1.5109 BFGS: 684 04:43:39 -1403.133630 1.6239 BFGS: 685 04:43:42 -1403.140492 1.7459 BFGS: 686 04:43:46 -1403.147309 1.8748 BFGS: 687 04:43:49 -1403.154144 2.0068 BFGS: 688 04:43:53 -1403.161016 2.1374 BFGS: 689 04:43:56 -1403.167927 2.2628 BFGS: 690 04:44:00 -1403.174871 2.3798 BFGS: 691 04:44:03 -1403.181840 2.4859 BFGS: 692 04:44:07 -1403.188828 2.5793 BFGS: 693 04:44:10 -1403.195826 2.6586 BFGS: 694 04:44:14 -1403.202826 2.7232 BFGS: 695 04:44:17 -1403.209820 2.7722 BFGS: 696 04:44:21 -1403.216801 2.8049 BFGS: 697 04:44:25 -1403.223761 2.8204 BFGS: 698 04:44:28 -1403.230692 2.8179 BFGS: 699 04:44:32 -1403.237587 2.7961 BFGS: 700 04:44:36 -1403.244433 2.7535 BFGS: 701 04:44:39 -1403.251220 2.6884 BFGS: 702 04:44:43 -1403.257935 2.5982 BFGS: 703 04:44:46 -1403.264563 2.4804 BFGS: 704 04:44:50 -1403.271091 2.3324 BFGS: 705 04:44:53 -1403.277508 2.1525 BFGS: 706 04:44:57 -1403.283808 1.9415 BFGS: 707 04:45:01 -1403.289993 1.7041 BFGS: 708 04:45:04 -1403.296068 1.4498 BFGS: 709 04:45:08 -1403.302043 1.1927 BFGS: 710 04:45:11 -1403.307929 0.9486 BFGS: 711 04:45:15 -1403.313733 0.7312 BFGS: 712 04:45:18 -1403.319462 0.5494 BFGS: 713 04:45:22 -1403.325123 0.4054 BFGS: 714 04:45:25 -1403.330716 0.2961 BFGS: 715 04:45:28 -1403.336241 0.2907 BFGS: 716 04:45:32 -1403.341695 0.2942 BFGS: 717 04:45:35 -1403.347071 0.2972 BFGS: 718 04:45:39 -1403.352359 0.2997 BFGS: 719 04:45:43 -1403.357550 0.3015 BFGS: 720 04:45:46 -1403.362636 0.3027 BFGS: 721 04:45:50 -1403.367610 0.3031 BFGS: 722 04:45:53 -1403.372459 0.3029 BFGS: 723 04:45:57 -1403.377179 0.3020 BFGS: 724 04:46:00 -1403.381764 0.3006 BFGS: 725 04:46:04 -1403.386208 0.2986 BFGS: 726 04:46:07 -1403.390510 0.2962 BFGS: 727 04:46:11 -1403.394668 0.2934 BFGS: 728 04:46:14 -1403.398681 0.2903 BFGS: 729 04:46:18 -1403.402549 0.2870 BFGS: 730 04:46:22 -1403.406275 0.2835 BFGS: 731 04:46:25 -1403.409861 0.2799 BFGS: 732 04:46:29 -1403.413310 0.2762 BFGS: 733 04:46:33 -1403.416628 0.2725 BFGS: 734 04:46:36 -1403.419818 0.2689 BFGS: 735 04:46:40 -1403.422889 0.2653 BFGS: 736 04:46:44 -1403.425845 0.2619 BFGS: 737 04:46:48 -1403.428696 0.2586 BFGS: 738 04:46:52 -1403.431449 0.2556 BFGS: 739 04:46:56 -1403.434113 0.2528 BFGS: 740 04:47:00 -1403.436698 0.2503 BFGS: 741 04:47:04 -1403.439215 0.2480 BFGS: 742 04:47:08 -1403.441675 0.2461 BFGS: 743 04:47:11 -1403.444091 0.2445 BFGS: 744 04:47:15 -1403.446477 0.2433 BFGS: 745 04:47:18 -1403.448850 0.2425 BFGS: 746 04:47:22 -1403.451229 0.2421 BFGS: 747 04:47:26 -1403.453638 0.2422 BFGS: 748 04:47:30 -1403.456101 0.2427 BFGS: 749 04:47:33 -1403.458724 0.2441 BFGS: 750 04:47:37 -1403.461640 0.2466 BFGS: 751 04:47:40 -1403.465072 0.2502 BFGS: 752 04:47:44 -1403.469416 0.2549 BFGS: 753 04:47:48 -1403.474305 0.2594 BFGS: 754 04:47:52 -1403.479929 0.2627 BFGS: 755 04:47:56 -1403.486454 0.2640 BFGS: 756 04:47:59 -1403.493995 0.2626 BFGS: 757 04:48:03 -1403.502621 0.2588 BFGS: 758 04:48:07 -1403.512362 0.2528 BFGS: 759 04:48:10 -1403.523223 0.2452 BFGS: 760 04:48:14 -1403.535203 0.2364 BFGS: 761 04:48:18 -1403.548307 0.2268 BFGS: 762 04:48:22 -1403.562559 0.2167 BFGS: 763 04:48:26 -1403.578006 0.2062 BFGS: 764 04:48:30 -1403.594723 0.1953 BFGS: 765 04:48:34 -1403.612813 0.1843 BFGS: 766 04:48:38 -1403.632392 0.1732 BFGS: 767 04:48:41 -1403.653580 0.1620 BFGS: 768 04:48:45 -1403.676478 0.1507 BFGS: 769 04:48:49 -1403.701157 0.1395 BFGS: 770 04:48:53 -1403.727676 0.1282 BFGS: 771 04:48:57 -1403.756094 0.1170 BFGS: 772 04:49:00 -1403.786513 0.1793 BFGS: 773 04:49:04 -1403.819151 0.3870 BFGS: 774 04:49:08 -1403.854370 0.7424 BFGS: 775 04:49:12 -1403.892473 1.1353 BFGS: 776 04:49:15 -1403.933432 1.2526 BFGS: 777 04:49:19 -1403.976615 0.9832 BFGS: 778 04:49:23 -1404.019845 0.6547 BFGS: 779 04:49:27 -1404.063026 0.4222 BFGS: 780 04:49:30 -1404.106802 0.2654 BFGS: 781 04:49:34 -1404.151056 0.1642 BFGS: 782 04:49:38 -1404.195345 0.1134 BFGS: 783 04:49:42 -1404.239254 0.1182 BFGS: 784 04:49:45 -1404.283392 0.1226 BFGS: 785 04:49:49 -1404.329288 0.1276 BFGS: 786 04:49:53 -1404.372078 0.1303 BFGS: 787 04:49:56 -1404.414476 0.1328 BFGS: 788 04:50:00 -1404.456385 0.1350 BFGS: 789 04:50:03 -1404.497839 0.1369 BFGS: 790 04:50:07 -1404.538778 0.1386 BFGS: 791 04:50:11 -1404.579176 0.1400 BFGS: 792 04:50:15 -1404.618989 0.1412 BFGS: 793 04:50:19 -1404.658176 0.1422 BFGS: 794 04:50:22 -1404.696698 0.1430 BFGS: 795 04:50:26 -1404.734518 0.1437 BFGS: 796 04:50:30 -1404.771601 0.1442 BFGS: 797 04:50:34 -1404.807911 0.1446 BFGS: 798 04:50:38 -1404.843415 0.1448 BFGS: 799 04:50:41 -1404.878080 0.1448 BFGS: 800 04:50:45 -1404.911521 0.1447 BFGS: 801 04:50:49 -1404.943461 0.1445 BFGS: 802 04:50:52 -1404.974014 0.1441 BFGS: 803 04:50:56 -1405.003266 0.1435 BFGS: 804 04:51:00 -1405.031280 0.1428 BFGS: 805 04:51:03 -1405.058104 0.1420 Minimization stalled after 806 steps. Maximum force component: 0.15675676921680248 eV/Angstrom Maximum stress component: 0.0034593797307574154 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.97634418e-02 9.30236558e-01 1.05012527e-01] [6.97634418e-02 1.39526884e-01 1.05012527e-01] [8.60473116e-01 9.30236558e-01 1.05012527e-01] [9.30236558e-01 6.97634418e-02 8.94987473e-01] [1.39526884e-01 6.97634418e-02 8.94987473e-01] [9.30236558e-01 8.60473116e-01 8.94987473e-01] [7.36430108e-01 2.63569892e-01 4.38345860e-01] [7.36430108e-01 4.72860217e-01 4.38345860e-01] [5.27139783e-01 2.63569892e-01 4.38345860e-01] [5.96903225e-01 4.03096775e-01 2.28320807e-01] [8.06193550e-01 4.03096775e-01 2.28320807e-01] [5.96903225e-01 1.93806450e-01 2.28320807e-01] [4.03096775e-01 5.96903225e-01 7.71679193e-01] [4.03096775e-01 8.06193550e-01 7.71679193e-01] [1.93806450e-01 5.96903225e-01 7.71679193e-01] [2.63569892e-01 7.36430108e-01 5.61654140e-01] [4.72860217e-01 7.36430108e-01 5.61654140e-01] [2.63569892e-01 5.27139783e-01 5.61654140e-01] [1.36636013e-01 8.63363987e-01 5.64986964e-02] [1.36636013e-01 2.73272025e-01 5.64986964e-02] [7.26727975e-01 8.63363987e-01 5.64986964e-02] [8.63363987e-01 1.36636013e-01 9.43501304e-01] [2.73272025e-01 1.36636013e-01 9.43501304e-01] [8.63363987e-01 7.26727975e-01 9.43501304e-01] [8.03302679e-01 1.96697321e-01 3.89832030e-01] [8.03302679e-01 6.06605359e-01 3.89832030e-01] [3.93394641e-01 1.96697321e-01 3.89832030e-01] [5.30030654e-01 4.69969346e-01 2.76834637e-01] [9.39938692e-01 4.69969346e-01 2.76834637e-01] [5.30030654e-01 6.00613081e-02 2.76834637e-01] [4.69969346e-01 5.30030654e-01 7.23165363e-01] [4.69969346e-01 9.39938692e-01 7.23165363e-01] [6.00613081e-02 5.30030654e-01 7.23165363e-01] [1.96697321e-01 8.03302679e-01 6.10167970e-01] [6.06605359e-01 8.03302679e-01 6.10167970e-01] [1.96697321e-01 3.93394641e-01 6.10167970e-01] [8.34979556e-01 1.65020279e-01 1.66425604e-01] [8.34979721e-01 6.69959277e-01 1.66425604e-01] [3.30040723e-01 1.65020444e-01 1.66425604e-01] [1.65020279e-01 8.34979556e-01 8.33574396e-01] [6.69959277e-01 8.34979721e-01 8.33574396e-01] [1.65020444e-01 3.30040723e-01 8.33574396e-01] [5.01646222e-01 4.98353612e-01 4.99758937e-01] [5.01646388e-01 3.29261055e-03 4.99758937e-01] [9.96707389e-01 4.98353778e-01 4.99758937e-01] [8.31686945e-01 1.68312889e-01 1.66907729e-01] [3.36625944e-01 1.68313055e-01 1.66907729e-01] [8.31687111e-01 6.63374056e-01 1.66907729e-01] [1.68312889e-01 8.31686945e-01 8.33092271e-01] [1.68313055e-01 3.36625944e-01 8.33092271e-01] [6.63374056e-01 8.31687111e-01 8.33092271e-01] [4.98353612e-01 5.01646222e-01 5.00241063e-01] [3.29261055e-03 5.01646388e-01 5.00241063e-01] [4.98353778e-01 9.96707389e-01 5.00241063e-01] [1.65020444e-01 8.34979721e-01 8.33574396e-01] [1.65020279e-01 3.30040723e-01 8.33574396e-01] [6.69959277e-01 8.34979556e-01 8.33574396e-01] [8.34979721e-01 1.65020444e-01 1.66425604e-01] [3.30040723e-01 1.65020279e-01 1.66425604e-01] [8.34979556e-01 6.69959277e-01 1.66425604e-01] [8.31687111e-01 1.68313055e-01 1.66907729e-01] [8.31686945e-01 6.63374056e-01 1.66907729e-01] [3.36625944e-01 1.68312889e-01 1.66907729e-01] [5.01646388e-01 4.98353778e-01 4.99758937e-01] [9.96707389e-01 4.98353612e-01 4.99758937e-01] [5.01646222e-01 3.29261055e-03 4.99758937e-01] [4.98353778e-01 5.01646388e-01 5.00241063e-01] [4.98353612e-01 9.96707389e-01 5.00241063e-01] [3.29261055e-03 5.01646222e-01 5.00241063e-01] [1.68313055e-01 8.31687111e-01 8.33092271e-01] [6.63374056e-01 8.31686945e-01 8.33092271e-01] [1.68312889e-01 3.36625944e-01 8.33092271e-01] [6.50728267e-01 1.23189381e-01 7.53362118e-02] [8.76810619e-01 5.27538886e-01 7.53362118e-02] [4.72461114e-01 3.49271733e-01 7.53362118e-02] [1.23189381e-01 6.50728267e-01 9.24663788e-01] [5.27538886e-01 8.76810619e-01 9.24663788e-01] [3.49271733e-01 4.72461114e-01 9.24663788e-01] [3.17394933e-01 4.56522714e-01 4.08669545e-01] [5.43477286e-01 8.60872219e-01 4.08669545e-01] [1.39127781e-01 6.82605067e-01 4.08669545e-01] [7.89856048e-01 9.84061600e-01 2.57997122e-01] [1.94205552e-01 2.10143952e-01 2.57997122e-01] [1.59383999e-02 8.05794448e-01 2.57997122e-01] [9.84061600e-01 7.89856048e-01 7.42002878e-01] [2.10143952e-01 1.94205552e-01 7.42002878e-01] [8.05794448e-01 1.59383999e-02 7.42002878e-01] [4.56522714e-01 3.17394933e-01 5.91330455e-01] [8.60872219e-01 5.43477286e-01 5.91330455e-01] [6.82605067e-01 1.39127781e-01 5.91330455e-01] [3.49271733e-01 8.76810619e-01 9.24663788e-01] [1.23189381e-01 4.72461114e-01 9.24663788e-01] [5.27538886e-01 6.50728267e-01 9.24663788e-01] [8.76810619e-01 3.49271733e-01 7.53362118e-02] [4.72461114e-01 1.23189381e-01 7.53362118e-02] [6.50728267e-01 5.27538886e-01 7.53362118e-02] [1.59383999e-02 2.10143952e-01 2.57997122e-01] [7.89856048e-01 8.05794448e-01 2.57997122e-01] [1.94205552e-01 9.84061600e-01 2.57997122e-01] [5.43477286e-01 6.82605067e-01 4.08669545e-01] [1.39127781e-01 4.56522714e-01 4.08669545e-01] [3.17394933e-01 8.60872219e-01 4.08669545e-01] [6.82605067e-01 5.43477286e-01 5.91330455e-01] [4.56522714e-01 1.39127781e-01 5.91330455e-01] [8.60872219e-01 3.17394933e-01 5.91330455e-01] [2.10143952e-01 1.59383999e-02 7.42002878e-01] [8.05794448e-01 7.89856048e-01 7.42002878e-01] [9.84061600e-01 1.94205552e-01 7.42002878e-01] [6.48087630e-01 6.73744714e-01 3.61756702e-02] [3.26255286e-01 9.74342916e-01 3.61756702e-02] [2.56570836e-02 3.51912370e-01 3.61756702e-02] [6.73744714e-01 6.48087630e-01 9.63824330e-01] [9.74342916e-01 3.26255286e-01 9.63824330e-01] [3.51912370e-01 2.56570836e-02 9.63824330e-01] [3.14754297e-01 7.07804709e-03 3.69509004e-01] [9.92921953e-01 3.07676250e-01 3.69509004e-01] [6.92323750e-01 6.85245703e-01 3.69509004e-01] [3.40411380e-01 9.81420964e-01 2.97157663e-01] [6.41009583e-01 6.59588620e-01 2.97157663e-01] [1.85790365e-02 3.58990417e-01 2.97157663e-01] [9.81420964e-01 3.40411380e-01 7.02842337e-01] [6.59588620e-01 6.41009583e-01 7.02842337e-01] [3.58990417e-01 1.85790365e-02 7.02842337e-01] [7.07804709e-03 3.14754297e-01 6.30490996e-01] [3.07676250e-01 9.92921953e-01 6.30490996e-01] [6.85245703e-01 6.92323750e-01 6.30490996e-01] [3.51912370e-01 3.26255286e-01 9.63824330e-01] [6.73744714e-01 2.56570836e-02 9.63824330e-01] [9.74342916e-01 6.48087630e-01 9.63824330e-01] [3.26255286e-01 3.51912370e-01 3.61756702e-02] [2.56570836e-02 6.73744714e-01 3.61756702e-02] [6.48087630e-01 9.74342916e-01 3.61756702e-02] [1.85790365e-02 6.59588620e-01 2.97157663e-01] [3.40411380e-01 3.58990417e-01 2.97157663e-01] [6.41009583e-01 9.81420964e-01 2.97157663e-01] [9.92921953e-01 6.85245703e-01 3.69509004e-01] [6.92323750e-01 7.07804709e-03 3.69509004e-01] [3.14754297e-01 3.07676250e-01 3.69509004e-01] [6.85245703e-01 9.92921953e-01 6.30490996e-01] [7.07804709e-03 6.92323750e-01 6.30490996e-01] [3.07676250e-01 3.14754297e-01 6.30490996e-01] [6.59588620e-01 1.85790365e-02 7.02842337e-01] [3.58990417e-01 3.40411380e-01 7.02842337e-01] [9.81420964e-01 6.41009583e-01 7.02842337e-01] [3.36642210e-01 6.67407697e-01 5.64213649e-02] [3.32592303e-01 6.69234513e-01 5.64213649e-02] [3.30765487e-01 6.63357790e-01 5.64213649e-02] [6.67407697e-01 3.36642210e-01 9.43578635e-01] [6.69234513e-01 3.32592303e-01 9.43578635e-01] [6.63357790e-01 3.30765487e-01 9.43578635e-01] [3.30887695e-03 7.41030208e-04 3.89754698e-01] [9.99258970e-01 2.56784674e-03 3.89754698e-01] [9.97432153e-01 9.96691123e-01 3.89754698e-01] [3.34074364e-01 6.69975544e-01 2.76911968e-01] [3.35901180e-01 6.65925636e-01 2.76911968e-01] [3.30024456e-01 6.64098820e-01 2.76911968e-01] [6.69975544e-01 3.34074364e-01 7.23088032e-01] [6.65925636e-01 3.35901180e-01 7.23088032e-01] [6.64098820e-01 3.30024456e-01 7.23088032e-01] [7.41030208e-04 3.30887695e-03 6.10245302e-01] [2.56784674e-03 9.99258970e-01 6.10245302e-01] [9.96691123e-01 9.97432153e-01 6.10245302e-01] [6.63357790e-01 3.32592303e-01 9.43578635e-01] [6.67407697e-01 3.30765487e-01 9.43578635e-01] [6.69234513e-01 3.36642210e-01 9.43578635e-01] [3.32592303e-01 6.63357790e-01 5.64213649e-02] [3.30765487e-01 6.67407697e-01 5.64213649e-02] [3.36642210e-01 6.69234513e-01 5.64213649e-02] [3.30024456e-01 6.65925636e-01 2.76911968e-01] [3.34074364e-01 6.64098820e-01 2.76911968e-01] [3.35901180e-01 6.69975544e-01 2.76911968e-01] [9.99258970e-01 9.96691123e-01 3.89754698e-01] [9.97432153e-01 7.41030208e-04 3.89754698e-01] [3.30887695e-03 2.56784674e-03 3.89754698e-01] [9.96691123e-01 9.99258970e-01 6.10245302e-01] [7.41030208e-04 9.97432153e-01 6.10245302e-01] [2.56784674e-03 3.30887695e-03 6.10245302e-01] [6.65925636e-01 3.30024456e-01 7.23088032e-01] [6.64098820e-01 3.34074364e-01 7.23088032e-01] [6.69975544e-01 3.35901180e-01 7.23088032e-01]] cellpar = Cell([[8.155729195083033, 3.3512336704352777e-17, -1.1609105177330928e-32], [-4.077864597541517, 7.063068669328064, -2.3218432425846683e-32], [-3.252331052949726e-32, -9.387966108561189e-32, 22.949751656686967]]) forces = [[-3.31504911e-02 1.91394450e-02 -9.76734864e-02] [-7.96075429e-18 -3.82788899e-02 -9.76734864e-02] [ 3.31504911e-02 1.91394450e-02 -9.76734864e-02] [ 3.31504911e-02 -1.91394450e-02 9.76734864e-02] [-3.31504911e-02 -1.91394450e-02 9.76734864e-02] [ 9.54323614e-19 3.82788899e-02 9.76734864e-02] [-3.31504911e-02 1.91394450e-02 -9.76734864e-02] [-1.02186039e-18 -3.82788899e-02 -9.76734864e-02] [ 3.31504911e-02 1.91394450e-02 -9.76734864e-02] [ 3.31504911e-02 -1.91394450e-02 9.76734864e-02] [-3.31504911e-02 -1.91394450e-02 9.76734864e-02] [ 1.14302012e-17 3.82788899e-02 9.76734864e-02] [-3.31504911e-02 1.91394450e-02 -9.76734864e-02] [-4.42377057e-18 -3.82788899e-02 -9.76734864e-02] [ 3.31504911e-02 1.91394450e-02 -9.76734864e-02] [ 3.31504911e-02 -1.91394450e-02 9.76734864e-02] [-3.31504911e-02 -1.91394450e-02 9.76734864e-02] [-9.52155401e-18 3.82788899e-02 9.76734864e-02] [ 4.74426269e-04 -2.73910134e-04 2.84400925e-02] [ 2.48370395e-20 5.47820268e-04 2.84400925e-02] [-4.74426269e-04 -2.73910134e-04 2.84400925e-02] [-4.74426269e-04 2.73910134e-04 -2.84400925e-02] [ 4.74426269e-04 2.73910134e-04 -2.84400925e-02] [-7.90471482e-20 -5.47820268e-04 -2.84400925e-02] [ 4.74426269e-04 -2.73910134e-04 2.84400925e-02] [ 2.37817775e-20 5.47820268e-04 2.84400925e-02] [-4.74426269e-04 -2.73910134e-04 2.84400925e-02] [-4.74426269e-04 2.73910134e-04 -2.84400925e-02] [ 4.74426269e-04 2.73910134e-04 -2.84400925e-02] [-2.37817775e-20 -5.47820268e-04 -2.84400925e-02] [ 4.74426269e-04 -2.73910134e-04 2.84400925e-02] [ 2.48370395e-20 5.47820268e-04 2.84400925e-02] [-4.74426269e-04 -2.73910134e-04 2.84400925e-02] [-4.74426269e-04 2.73910134e-04 -2.84400925e-02] [ 4.74426269e-04 2.73910134e-04 -2.84400925e-02] [-2.48370395e-20 -5.47820268e-04 -2.84400925e-02] [-1.20800513e-02 1.29316214e-02 5.34593658e-03] [-5.15908702e-03 -1.69274420e-02 5.34593658e-03] [ 1.72391383e-02 3.99582058e-03 5.34593658e-03] [ 1.72391383e-02 -3.99582058e-03 -5.34593658e-03] [-1.20800513e-02 -1.29316214e-02 -5.34593658e-03] [-5.15908702e-03 1.69274420e-02 -5.34593658e-03] [-1.20800513e-02 1.29316214e-02 5.34593658e-03] [-5.15908702e-03 -1.69274420e-02 5.34593658e-03] [ 1.72391383e-02 3.99582058e-03 5.34593658e-03] [ 1.72391383e-02 -3.99582058e-03 -5.34593658e-03] [-1.20800513e-02 -1.29316214e-02 -5.34593658e-03] [-5.15908702e-03 1.69274420e-02 -5.34593658e-03] [-1.20800513e-02 1.29316214e-02 5.34593658e-03] [-5.15908702e-03 -1.69274420e-02 5.34593658e-03] [ 1.72391383e-02 3.99582058e-03 5.34593658e-03] [ 1.72391383e-02 -3.99582058e-03 -5.34593658e-03] [-1.20800513e-02 -1.29316214e-02 -5.34593658e-03] [-5.15908702e-03 1.69274420e-02 -5.34593658e-03] [ 1.20800513e-02 -1.29316214e-02 -5.34593658e-03] [ 5.15908702e-03 1.69274420e-02 -5.34593658e-03] [-1.72391383e-02 -3.99582058e-03 -5.34593658e-03] [-1.72391383e-02 3.99582058e-03 5.34593658e-03] [ 1.20800513e-02 1.29316214e-02 5.34593658e-03] [ 5.15908702e-03 -1.69274420e-02 5.34593658e-03] [ 1.20800513e-02 -1.29316214e-02 -5.34593658e-03] [ 5.15908702e-03 1.69274420e-02 -5.34593658e-03] [-1.72391383e-02 -3.99582058e-03 -5.34593658e-03] [-1.72391383e-02 3.99582058e-03 5.34593658e-03] [ 1.20800513e-02 1.29316214e-02 5.34593658e-03] [ 5.15908702e-03 -1.69274420e-02 5.34593658e-03] [ 1.20800513e-02 -1.29316214e-02 -5.34593658e-03] [ 5.15908702e-03 1.69274420e-02 -5.34593658e-03] [-1.72391383e-02 -3.99582058e-03 -5.34593658e-03] [-1.72391383e-02 3.99582058e-03 5.34593658e-03] [ 1.20800513e-02 1.29316214e-02 5.34593658e-03] [ 5.15908702e-03 -1.69274420e-02 5.34593658e-03] [ 2.13080589e-02 1.56756769e-01 -2.59596564e-02] [-1.46409374e-01 -5.99250643e-02 -2.59596564e-02] [ 1.25101315e-01 -9.68317049e-02 -2.59596564e-02] [ 1.25101315e-01 9.68317049e-02 2.59596564e-02] [ 2.13080589e-02 -1.56756769e-01 2.59596564e-02] [-1.46409374e-01 5.99250643e-02 2.59596564e-02] [ 2.13080589e-02 1.56756769e-01 -2.59596564e-02] [-1.46409374e-01 -5.99250643e-02 -2.59596564e-02] [ 1.25101315e-01 -9.68317049e-02 -2.59596564e-02] [ 1.25101315e-01 9.68317049e-02 2.59596564e-02] [ 2.13080589e-02 -1.56756769e-01 2.59596564e-02] [-1.46409374e-01 5.99250643e-02 2.59596564e-02] [ 2.13080589e-02 1.56756769e-01 -2.59596564e-02] [-1.46409374e-01 -5.99250643e-02 -2.59596564e-02] [ 1.25101315e-01 -9.68317049e-02 -2.59596564e-02] [ 1.25101315e-01 9.68317049e-02 2.59596564e-02] [ 2.13080589e-02 -1.56756769e-01 2.59596564e-02] [-1.46409374e-01 5.99250643e-02 2.59596564e-02] [-2.13080589e-02 -1.56756769e-01 2.59596564e-02] [ 1.46409374e-01 5.99250643e-02 2.59596564e-02] [-1.25101315e-01 9.68317049e-02 2.59596564e-02] [-1.25101315e-01 -9.68317049e-02 -2.59596564e-02] [-2.13080589e-02 1.56756769e-01 -2.59596564e-02] [ 1.46409374e-01 -5.99250643e-02 -2.59596564e-02] [-2.13080589e-02 -1.56756769e-01 2.59596564e-02] [ 1.46409374e-01 5.99250643e-02 2.59596564e-02] [-1.25101315e-01 9.68317049e-02 2.59596564e-02] [-1.25101315e-01 -9.68317049e-02 -2.59596564e-02] [-2.13080589e-02 1.56756769e-01 -2.59596564e-02] [ 1.46409374e-01 -5.99250643e-02 -2.59596564e-02] [-2.13080589e-02 -1.56756769e-01 2.59596564e-02] [ 1.46409374e-01 5.99250643e-02 2.59596564e-02] [-1.25101315e-01 9.68317049e-02 2.59596564e-02] [-1.25101315e-01 -9.68317049e-02 -2.59596564e-02] [-2.13080589e-02 1.56756769e-01 -2.59596564e-02] [ 1.46409374e-01 -5.99250643e-02 -2.59596564e-02] [ 5.67797286e-02 -1.53859115e-02 -5.34891998e-02] [-1.50652741e-02 5.68656432e-02 -5.34891998e-02] [-4.17144545e-02 -4.14797317e-02 -5.34891998e-02] [-4.17144545e-02 4.14797317e-02 5.34891998e-02] [ 5.67797286e-02 1.53859115e-02 5.34891998e-02] [-1.50652741e-02 -5.68656432e-02 5.34891998e-02] [ 5.67797286e-02 -1.53859115e-02 -5.34891998e-02] [-1.50652741e-02 5.68656432e-02 -5.34891998e-02] [-4.17144545e-02 -4.14797317e-02 -5.34891998e-02] [-4.17144545e-02 4.14797317e-02 5.34891998e-02] [ 5.67797286e-02 1.53859115e-02 5.34891998e-02] [-1.50652741e-02 -5.68656432e-02 5.34891998e-02] [ 5.67797286e-02 -1.53859115e-02 -5.34891998e-02] [-1.50652741e-02 5.68656432e-02 -5.34891998e-02] [-4.17144545e-02 -4.14797317e-02 -5.34891998e-02] [-4.17144545e-02 4.14797317e-02 5.34891998e-02] [ 5.67797286e-02 1.53859115e-02 5.34891998e-02] [-1.50652741e-02 -5.68656432e-02 5.34891998e-02] [-5.67797286e-02 1.53859115e-02 5.34891998e-02] [ 1.50652741e-02 -5.68656432e-02 5.34891998e-02] [ 4.17144545e-02 4.14797317e-02 5.34891998e-02] [ 4.17144545e-02 -4.14797317e-02 -5.34891998e-02] [-5.67797286e-02 -1.53859115e-02 -5.34891998e-02] [ 1.50652741e-02 5.68656432e-02 -5.34891998e-02] [-5.67797286e-02 1.53859115e-02 5.34891998e-02] [ 1.50652741e-02 -5.68656432e-02 5.34891998e-02] [ 4.17144545e-02 4.14797317e-02 5.34891998e-02] [ 4.17144545e-02 -4.14797317e-02 -5.34891998e-02] [-5.67797286e-02 -1.53859115e-02 -5.34891998e-02] [ 1.50652741e-02 5.68656432e-02 -5.34891998e-02] [-5.67797286e-02 1.53859115e-02 5.34891998e-02] [ 1.50652741e-02 -5.68656432e-02 5.34891998e-02] [ 4.17144545e-02 4.14797317e-02 5.34891998e-02] [ 4.17144545e-02 -4.14797317e-02 -5.34891998e-02] [-5.67797286e-02 -1.53859115e-02 -5.34891998e-02] [ 1.50652741e-02 5.68656432e-02 -5.34891998e-02] [-8.13792430e-03 6.88867511e-02 1.44094443e-02] [-5.55887143e-02 -4.14910248e-02 1.44094443e-02] [ 6.37266386e-02 -2.73957264e-02 1.44094443e-02] [ 6.37266386e-02 2.73957264e-02 -1.44094443e-02] [-8.13792430e-03 -6.88867511e-02 -1.44094443e-02] [-5.55887143e-02 4.14910248e-02 -1.44094443e-02] [-8.13792430e-03 6.88867511e-02 1.44094443e-02] [-5.55887143e-02 -4.14910248e-02 1.44094443e-02] [ 6.37266386e-02 -2.73957264e-02 1.44094443e-02] [ 6.37266386e-02 2.73957264e-02 -1.44094443e-02] [-8.13792430e-03 -6.88867511e-02 -1.44094443e-02] [-5.55887143e-02 4.14910248e-02 -1.44094443e-02] [-8.13792430e-03 6.88867511e-02 1.44094443e-02] [-5.55887143e-02 -4.14910248e-02 1.44094443e-02] [ 6.37266386e-02 -2.73957264e-02 1.44094443e-02] [ 6.37266386e-02 2.73957264e-02 -1.44094443e-02] [-8.13792430e-03 -6.88867511e-02 -1.44094443e-02] [-5.55887143e-02 4.14910248e-02 -1.44094443e-02] [ 8.13792430e-03 -6.88867511e-02 -1.44094443e-02] [ 5.55887143e-02 4.14910248e-02 -1.44094443e-02] [-6.37266386e-02 2.73957264e-02 -1.44094443e-02] [-6.37266386e-02 -2.73957264e-02 1.44094443e-02] [ 8.13792430e-03 6.88867511e-02 1.44094443e-02] [ 5.55887143e-02 -4.14910248e-02 1.44094443e-02] [ 8.13792430e-03 -6.88867511e-02 -1.44094443e-02] [ 5.55887143e-02 4.14910248e-02 -1.44094443e-02] [-6.37266386e-02 2.73957264e-02 -1.44094443e-02] [-6.37266386e-02 -2.73957264e-02 1.44094443e-02] [ 8.13792430e-03 6.88867511e-02 1.44094443e-02] [ 5.55887143e-02 -4.14910248e-02 1.44094443e-02] [ 8.13792430e-03 -6.88867511e-02 -1.44094443e-02] [ 5.55887143e-02 4.14910248e-02 -1.44094443e-02] [-6.37266386e-02 2.73957264e-02 -1.44094443e-02] [-6.37266386e-02 -2.73957264e-02 1.44094443e-02] [ 8.13792430e-03 6.88867511e-02 1.44094443e-02] [ 5.55887143e-02 -4.14910248e-02 1.44094443e-02]] stress = [-3.45937973e-03 -3.45937973e-03 1.57878183e-03 3.89418493e-34 1.34898138e-34 7.12513170e-19] energy per atom = -0.41152782729874643 ===============================================