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: DUNN_WenTadmor_2019v2_C__MO_956135237832_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 13:48:53 -898.138272 0.9899 BFGS: 1 13:48:55 -899.094401 0.6628 BFGS: 2 13:48:59 -900.207694 0.5212 BFGS: 3 13:49:03 -900.491566 0.4453 BFGS: 4 13:49:05 -900.873312 0.3631 BFGS: 5 13:49:11 -900.962557 0.2450 BFGS: 6 13:49:17 -901.020613 0.1962 BFGS: 7 13:49:23 -901.045167 0.1338 BFGS: 8 13:49:29 -901.068980 0.1127 BFGS: 9 13:49:34 -901.087252 0.1000 BFGS: 10 13:49:37 -901.105251 0.1104 BFGS: 11 13:49:42 -901.121629 0.1083 BFGS: 12 13:49:46 -901.141472 0.1254 BFGS: 13 13:49:50 -901.164137 0.1354 BFGS: 14 13:49:53 -901.184764 0.1050 BFGS: 15 13:49:59 -901.197787 0.0726 BFGS: 16 13:50:03 -901.204792 0.0743 BFGS: 17 13:50:08 -901.210032 0.0760 BFGS: 18 13:50:13 -901.214367 0.0781 BFGS: 19 13:50:16 -901.217287 0.0801 BFGS: 20 13:50:20 -901.219400 0.0813 BFGS: 21 13:50:24 -901.221238 0.0815 BFGS: 22 13:50:30 -901.223109 0.0804 BFGS: 23 13:50:34 -901.225296 0.0779 BFGS: 24 13:50:37 -901.228298 0.0734 BFGS: 25 13:50:41 -901.232594 0.0665 BFGS: 26 13:50:45 -901.237842 0.0630 BFGS: 27 13:50:50 -901.242654 0.0521 BFGS: 28 13:50:56 -901.246329 0.0497 BFGS: 29 13:50:59 -901.249304 0.0496 BFGS: 30 13:51:03 -901.251581 0.0499 BFGS: 31 13:51:08 -901.252826 0.0496 BFGS: 32 13:51:12 -901.253353 0.0488 BFGS: 33 13:51:17 -901.253713 0.0481 BFGS: 34 13:51:22 -901.254292 0.0474 BFGS: 35 13:51:29 -901.255301 0.0471 BFGS: 36 13:51:34 -901.256846 0.0475 BFGS: 37 13:51:39 -901.258654 0.0491 BFGS: 38 13:51:43 -901.260291 0.0510 BFGS: 39 13:51:47 -901.261758 0.0526 BFGS: 40 13:51:48 -901.263494 0.0537 BFGS: 41 13:51:53 -901.265876 0.0541 BFGS: 42 13:51:58 -901.268344 0.0535 BFGS: 43 13:52:04 -901.270780 0.0524 BFGS: 44 13:52:07 -901.273131 0.0509 BFGS: 45 13:52:12 -901.275377 0.0490 BFGS: 46 13:52:18 -901.277536 0.0467 BFGS: 47 13:52:22 -901.279642 0.0442 BFGS: 48 13:52:26 -901.281712 0.0414 BFGS: 49 13:52:28 -901.283754 0.0416 BFGS: 50 13:52:30 -901.285765 0.0423 BFGS: 51 13:52:31 -901.287742 0.0412 BFGS: 52 13:52:37 -901.289684 0.0383 BFGS: 53 13:52:42 -901.291580 0.0429 BFGS: 54 13:52:48 -901.293439 0.0492 BFGS: 55 13:52:52 -901.295280 0.0545 BFGS: 56 13:52:54 -901.297156 0.0579 BFGS: 57 13:52:59 -901.299189 0.0587 BFGS: 58 13:53:03 -901.301603 0.0550 BFGS: 59 13:53:08 -901.304676 0.0540 BFGS: 60 13:53:10 -901.308452 0.0660 BFGS: 61 13:53:14 -901.312502 0.0606 BFGS: 62 13:53:18 -901.315978 0.0399 BFGS: 63 13:53:21 -901.317675 0.0270 BFGS: 64 13:53:25 -901.318486 0.0231 BFGS: 65 13:53:29 -901.319130 0.0236 BFGS: 66 13:53:34 -901.319409 0.0239 BFGS: 67 13:53:37 -901.319585 0.0244 BFGS: 68 13:53:42 -901.319769 0.0249 BFGS: 69 13:53:46 -901.320044 0.0259 BFGS: 70 13:53:50 -901.320415 0.0270 BFGS: 71 13:53:55 -901.320853 0.0279 BFGS: 72 13:53:57 -901.321223 0.0281 BFGS: 73 13:54:00 -901.321414 0.0277 BFGS: 74 13:54:05 -901.321483 0.0272 BFGS: 75 13:54:08 -901.321524 0.0270 BFGS: 76 13:54:12 -901.321584 0.0268 BFGS: 77 13:54:17 -901.321716 0.0267 BFGS: 78 13:54:23 -901.322024 0.0266 BFGS: 79 13:54:27 -901.322674 0.0319 BFGS: 80 13:54:29 -901.323445 0.0419 BFGS: 81 13:54:34 -901.324333 0.0484 BFGS: 82 13:54:39 -901.325304 0.0525 BFGS: 83 13:54:44 -901.326325 0.0551 BFGS: 84 13:54:49 -901.327376 0.0567 BFGS: 85 13:54:53 -901.328444 0.0578 BFGS: 86 13:54:57 -901.329522 0.0585 BFGS: 87 13:55:01 -901.330608 0.0590 BFGS: 88 13:55:06 -901.331701 0.0594 BFGS: 89 13:55:09 -901.332801 0.0597 BFGS: 90 13:55:13 -901.333908 0.0600 BFGS: 91 13:55:18 -901.335021 0.0603 BFGS: 92 13:55:22 -901.336141 0.0606 BFGS: 93 13:55:25 -901.337269 0.0609 BFGS: 94 13:55:27 -901.338403 0.0611 BFGS: 95 13:55:29 -901.339544 0.0613 BFGS: 96 13:55:34 -901.340692 0.0616 BFGS: 97 13:55:36 -901.341847 0.0618 BFGS: 98 13:55:39 -901.343007 0.0620 BFGS: 99 13:55:40 -901.344180 0.0623 BFGS: 100 13:55:43 -901.345364 0.0625 BFGS: 101 13:55:45 -901.346554 0.0626 BFGS: 102 13:55:47 -901.347750 0.0628 BFGS: 103 13:55:50 -901.348952 0.0630 BFGS: 104 13:55:52 -901.350158 0.0631 BFGS: 105 13:55:54 -901.351368 0.0633 BFGS: 106 13:55:56 -901.352582 0.0634 BFGS: 107 13:55:58 -901.353799 0.0636 BFGS: 108 13:56:02 -901.355020 0.0637 BFGS: 109 13:56:06 -901.356244 0.0638 BFGS: 110 13:56:12 -901.357471 0.0640 BFGS: 111 13:56:16 -901.358702 0.0641 BFGS: 112 13:56:20 -901.359934 0.0642 BFGS: 113 13:56:24 -901.361175 0.0643 BFGS: 114 13:56:27 -901.362429 0.0644 BFGS: 115 13:56:31 -901.363688 0.0645 BFGS: 116 13:56:37 -901.364950 0.0645 BFGS: 117 13:56:42 -901.366214 0.0646 BFGS: 118 13:56:43 -901.367479 0.0646 BFGS: 119 13:56:45 -901.368745 0.0646 BFGS: 120 13:56:46 -901.370011 0.0646 BFGS: 121 13:56:48 -901.371278 0.0646 BFGS: 122 13:56:50 -901.372546 0.0646 BFGS: 123 13:56:53 -901.373814 0.0646 BFGS: 124 13:56:55 -901.375082 0.0646 BFGS: 125 13:56:58 -901.376350 0.0646 BFGS: 126 13:57:02 -901.377618 0.0646 BFGS: 127 13:57:05 -901.378887 0.0646 BFGS: 128 13:57:10 -901.380155 0.0646 BFGS: 129 13:57:13 -901.381424 0.0646 BFGS: 130 13:57:14 -901.382697 0.0646 BFGS: 131 13:57:17 -901.383980 0.0646 BFGS: 132 13:57:19 -901.385268 0.0646 BFGS: 133 13:57:21 -901.386559 0.0645 BFGS: 134 13:57:25 -901.387849 0.0644 BFGS: 135 13:57:29 -901.389140 0.0643 BFGS: 136 13:57:34 -901.390432 0.0642 BFGS: 137 13:57:39 -901.391723 0.0641 BFGS: 138 13:57:43 -901.393011 0.0640 BFGS: 139 13:57:47 -901.394297 0.0639 BFGS: 140 13:57:50 -901.395581 0.0638 BFGS: 141 13:57:55 -901.396863 0.0637 BFGS: 142 13:57:57 -901.398141 0.0636 BFGS: 143 13:57:58 -901.399417 0.0635 BFGS: 144 13:58:00 -901.400690 0.0634 BFGS: 145 13:58:02 -901.401961 0.0633 BFGS: 146 13:58:05 -901.403228 0.0632 BFGS: 147 13:58:08 -901.404493 0.0631 BFGS: 148 13:58:13 -901.405754 0.0630 BFGS: 149 13:58:17 -901.407013 0.0629 BFGS: 150 13:58:20 -901.408268 0.0628 BFGS: 151 13:58:25 -901.409520 0.0629 BFGS: 152 13:58:30 -901.410769 0.0629 BFGS: 153 13:58:35 -901.412015 0.0629 BFGS: 154 13:58:39 -901.413258 0.0629 BFGS: 155 13:58:45 -901.414498 0.0629 BFGS: 156 13:58:50 -901.415735 0.0629 BFGS: 157 13:58:54 -901.416972 0.0628 BFGS: 158 13:58:56 -901.418210 0.0628 BFGS: 159 13:59:01 -901.419454 0.0627 BFGS: 160 13:59:06 -901.420705 0.0625 BFGS: 161 13:59:09 -901.421971 0.0624 BFGS: 162 13:59:12 -901.423256 0.0621 BFGS: 163 13:59:17 -901.424574 0.0617 BFGS: 164 13:59:20 -901.425950 0.0612 BFGS: 165 13:59:23 -901.427447 0.0604 BFGS: 166 13:59:28 -901.429236 0.0592 BFGS: 167 13:59:32 -901.431332 0.0584 BFGS: 168 13:59:35 -901.433488 0.0574 BFGS: 169 13:59:38 -901.435647 0.0566 BFGS: 170 13:59:41 -901.437810 0.0557 BFGS: 171 13:59:45 -901.439970 0.0548 BFGS: 172 13:59:48 -901.442121 0.0539 BFGS: 173 13:59:52 -901.444254 0.0531 BFGS: 174 13:59:57 -901.446363 0.0523 BFGS: 175 14:00:02 -901.448446 0.0516 BFGS: 176 14:00:05 -901.450508 0.0509 BFGS: 177 14:00:07 -901.452558 0.0511 BFGS: 178 14:00:10 -901.454604 0.0566 BFGS: 179 14:00:14 -901.456660 0.0625 BFGS: 180 14:00:17 -901.458760 0.0692 BFGS: 181 14:00:21 -901.460964 0.0771 BFGS: 182 14:00:24 -901.463379 0.0870 BFGS: 183 14:00:28 -901.466217 0.1009 BFGS: 184 14:00:33 -901.469916 0.1218 BFGS: 185 14:00:37 -901.474328 0.1468 BFGS: 186 14:00:40 -901.479647 0.1730 BFGS: 187 14:00:43 -901.485759 0.1984 BFGS: 188 14:00:45 -901.492448 0.2214 BFGS: 189 14:00:48 -901.499364 0.2404 BFGS: 190 14:00:49 -901.506037 0.2544 BFGS: 191 14:00:51 -901.512265 0.2637 BFGS: 192 14:00:53 -901.518407 0.2666 BFGS: 193 14:00:59 -901.523206 0.2631 BFGS: 194 14:01:04 -901.526264 0.2578 BFGS: 195 14:01:09 -901.528661 0.2523 BFGS: 196 14:01:13 -901.530738 0.2470 BFGS: 197 14:01:18 -901.532626 0.2417 BFGS: 198 14:01:20 -901.534386 0.2367 BFGS: 199 14:01:24 -901.536051 0.2317 BFGS: 200 14:01:29 -901.537640 0.2269 BFGS: 201 14:01:33 -901.539166 0.2222 BFGS: 202 14:01:38 -901.540642 0.2176 BFGS: 203 14:01:40 -901.542077 0.2132 BFGS: 204 14:01:41 -901.543474 0.2089 BFGS: 205 14:01:43 -901.544839 0.2047 BFGS: 206 14:01:46 -901.546173 0.2007 BFGS: 207 14:01:47 -901.547481 0.1968 BFGS: 208 14:01:52 -901.548765 0.1931 BFGS: 209 14:01:54 -901.550026 0.1896 BFGS: 210 14:01:58 -901.551272 0.1862 BFGS: 211 14:02:02 -901.552505 0.1830 BFGS: 212 14:02:06 -901.553723 0.1800 BFGS: 213 14:02:10 -901.554928 0.1771 BFGS: 214 14:02:15 -901.556122 0.1744 BFGS: 215 14:02:21 -901.557304 0.1719 BFGS: 216 14:02:24 -901.558477 0.1695 BFGS: 217 14:02:29 -901.559640 0.1673 BFGS: 218 14:02:32 -901.560796 0.1652 BFGS: 219 14:02:35 -901.561944 0.1633 BFGS: 220 14:02:37 -901.563087 0.1615 BFGS: 221 14:02:41 -901.564225 0.1599 BFGS: 222 14:02:45 -901.565359 0.1584 BFGS: 223 14:02:47 -901.566488 0.1570 BFGS: 224 14:02:49 -901.567614 0.1557 BFGS: 225 14:02:51 -901.568736 0.1545 BFGS: 226 14:02:53 -901.569856 0.1534 BFGS: 227 14:02:56 -901.570973 0.1524 BFGS: 228 14:03:01 -901.572089 0.1515 BFGS: 229 14:03:04 -901.573202 0.1507 BFGS: 230 14:03:10 -901.574315 0.1500 BFGS: 231 14:03:14 -901.575426 0.1493 BFGS: 232 14:03:16 -901.576536 0.1487 BFGS: 233 14:03:20 -901.577646 0.1481 BFGS: 234 14:03:23 -901.578756 0.1476 BFGS: 235 14:03:28 -901.579866 0.1471 BFGS: 236 14:03:32 -901.580976 0.1467 BFGS: 237 14:03:35 -901.582086 0.1464 BFGS: 238 14:03:39 -901.583197 0.1460 BFGS: 239 14:03:44 -901.584309 0.1457 BFGS: 240 14:03:49 -901.585422 0.1455 BFGS: 241 14:03:52 -901.586536 0.1452 BFGS: 242 14:03:57 -901.587651 0.1450 BFGS: 243 14:04:01 -901.588768 0.1448 BFGS: 244 14:04:06 -901.589886 0.1446 BFGS: 245 14:04:10 -901.591006 0.1444 BFGS: 246 14:04:15 -901.592128 0.1444 BFGS: 247 14:04:19 -901.593252 0.1447 BFGS: 248 14:04:23 -901.594377 0.1449 BFGS: 249 14:04:26 -901.595505 0.1451 BFGS: 250 14:04:32 -901.596635 0.1454 BFGS: 251 14:04:35 -901.597767 0.1456 BFGS: 252 14:04:39 -901.598901 0.1458 BFGS: 253 14:04:43 -901.600038 0.1461 BFGS: 254 14:04:48 -901.601177 0.1463 BFGS: 255 14:04:53 -901.602318 0.1465 BFGS: 256 14:04:59 -901.603462 0.1467 BFGS: 257 14:05:04 -901.604609 0.1470 BFGS: 258 14:05:07 -901.605758 0.1472 BFGS: 259 14:05:11 -901.606910 0.1474 BFGS: 260 14:05:13 -901.608063 0.1476 BFGS: 261 14:05:14 -901.609218 0.1478 BFGS: 262 14:05:17 -901.610376 0.1480 BFGS: 263 14:05:18 -901.611537 0.1482 BFGS: 264 14:05:20 -901.612700 0.1484 BFGS: 265 14:05:21 -901.613867 0.1486 BFGS: 266 14:05:23 -901.615036 0.1488 BFGS: 267 14:05:24 -901.616209 0.1489 BFGS: 268 14:05:26 -901.617385 0.1491 BFGS: 269 14:05:30 -901.618563 0.1493 BFGS: 270 14:05:36 -901.619745 0.1495 BFGS: 271 14:05:39 -901.620930 0.1497 BFGS: 272 14:05:42 -901.622118 0.1498 BFGS: 273 14:05:45 -901.623309 0.1500 BFGS: 274 14:05:50 -901.624504 0.1502 BFGS: 275 14:05:55 -901.625701 0.1504 BFGS: 276 14:06:00 -901.626902 0.1505 BFGS: 277 14:06:03 -901.628106 0.1507 BFGS: 278 14:06:06 -901.629313 0.1509 BFGS: 279 14:06:08 -901.630523 0.1510 BFGS: 280 14:06:12 -901.631736 0.1512 BFGS: 281 14:06:17 -901.632952 0.1513 BFGS: 282 14:06:22 -901.634172 0.1515 BFGS: 283 14:06:28 -901.635394 0.1517 BFGS: 284 14:06:33 -901.636620 0.1518 BFGS: 285 14:06:37 -901.637848 0.1520 BFGS: 286 14:06:40 -901.639080 0.1521 BFGS: 287 14:06:42 -901.640315 0.1523 BFGS: 288 14:06:43 -901.641553 0.1524 BFGS: 289 14:06:45 -901.642794 0.1526 BFGS: 290 14:06:49 -901.644037 0.1527 BFGS: 291 14:06:52 -901.645284 0.1528 BFGS: 292 14:06:56 -901.646534 0.1530 BFGS: 293 14:06:58 -901.647787 0.1531 BFGS: 294 14:07:02 -901.649042 0.1533 BFGS: 295 14:07:07 -901.650300 0.1534 BFGS: 296 14:07:10 -901.651562 0.1535 BFGS: 297 14:07:14 -901.652826 0.1537 BFGS: 298 14:07:16 -901.654093 0.1538 BFGS: 299 14:07:20 -901.655363 0.1539 BFGS: 300 14:07:23 -901.656635 0.1540 BFGS: 301 14:07:26 -901.657911 0.1542 BFGS: 302 14:07:29 -901.659189 0.1543 BFGS: 303 14:07:33 -901.660470 0.1544 BFGS: 304 14:07:38 -901.661754 0.1545 BFGS: 305 14:07:43 -901.663040 0.1547 BFGS: 306 14:07:48 -901.664329 0.1548 BFGS: 307 14:07:53 -901.665621 0.1549 BFGS: 308 14:07:58 -901.666916 0.1550 BFGS: 309 14:08:01 -901.668213 0.1551 BFGS: 310 14:08:04 -901.669513 0.1552 BFGS: 311 14:08:06 -901.670816 0.1553 BFGS: 312 14:08:08 -901.672121 0.1554 BFGS: 313 14:08:11 -901.673429 0.1555 BFGS: 314 14:08:13 -901.674740 0.1556 BFGS: 315 14:08:14 -901.676053 0.1558 BFGS: 316 14:08:16 -901.677368 0.1559 BFGS: 317 14:08:19 -901.678686 0.1560 BFGS: 318 14:08:22 -901.680007 0.1561 BFGS: 319 14:08:26 -901.681330 0.1561 BFGS: 320 14:08:30 -901.682656 0.1562 BFGS: 321 14:08:34 -901.683984 0.1563 BFGS: 322 14:08:40 -901.685315 0.1564 BFGS: 323 14:08:45 -901.686648 0.1565 BFGS: 324 14:08:51 -901.687983 0.1566 BFGS: 325 14:08:54 -901.689321 0.1567 BFGS: 326 14:08:59 -901.690661 0.1568 BFGS: 327 14:09:03 -901.692006 0.1569 BFGS: 328 14:09:08 -901.693355 0.1570 BFGS: 329 14:09:13 -901.694707 0.1571 BFGS: 330 14:09:19 -901.696061 0.1572 BFGS: 331 14:09:22 -901.697419 0.1572 BFGS: 332 14:09:25 -901.698778 0.1573 BFGS: 333 14:09:29 -901.700141 0.1574 BFGS: 334 14:09:34 -901.701505 0.1575 BFGS: 335 14:09:38 -901.702872 0.1576 BFGS: 336 14:09:42 -901.704241 0.1577 BFGS: 337 14:09:45 -901.705613 0.1578 BFGS: 338 14:09:47 -901.706987 0.1579 BFGS: 339 14:09:49 -901.708364 0.1579 BFGS: 340 14:09:51 -901.709742 0.1580 BFGS: 341 14:09:58 -901.711123 0.1581 BFGS: 342 14:10:02 -901.712506 0.1582 BFGS: 343 14:10:05 -901.713892 0.1583 BFGS: 344 14:10:07 -901.715280 0.1583 BFGS: 345 14:10:10 -901.716670 0.1584 BFGS: 346 14:10:12 -901.718062 0.1585 BFGS: 347 14:10:14 -901.719457 0.1586 BFGS: 348 14:10:17 -901.720854 0.1586 BFGS: 349 14:10:19 -901.722253 0.1587 BFGS: 350 14:10:24 -901.723654 0.1588 BFGS: 351 14:10:28 -901.725058 0.1588 BFGS: 352 14:10:33 -901.726464 0.1589 BFGS: 353 14:10:35 -901.727872 0.1590 BFGS: 354 14:10:39 -901.729282 0.1590 BFGS: 355 14:10:43 -901.730695 0.1591 BFGS: 356 14:10:47 -901.732109 0.1591 BFGS: 357 14:10:50 -901.733527 0.1592 BFGS: 358 14:10:54 -901.734945 0.1593 BFGS: 359 14:10:59 -901.736367 0.1593 BFGS: 360 14:11:03 -901.737790 0.1594 BFGS: 361 14:11:07 -901.739216 0.1594 BFGS: 362 14:11:13 -901.740643 0.1595 BFGS: 363 14:11:17 -901.742074 0.1595 BFGS: 364 14:11:20 -901.743505 0.1596 BFGS: 365 14:11:24 -901.744940 0.1596 BFGS: 366 14:11:27 -901.746376 0.1597 BFGS: 367 14:11:31 -901.747816 0.1597 BFGS: 368 14:11:35 -901.749256 0.1597 BFGS: 369 14:11:40 -901.750701 0.1598 BFGS: 370 14:11:44 -901.752145 0.1598 BFGS: 371 14:11:47 -901.753594 0.1598 BFGS: 372 14:11:51 -901.755042 0.1599 BFGS: 373 14:11:55 -901.756495 0.1599 BFGS: 374 14:11:59 -901.757947 0.1600 BFGS: 375 14:12:02 -901.759403 0.1600 BFGS: 376 14:12:05 -901.760859 0.1600 BFGS: 377 14:12:09 -901.762319 0.1601 BFGS: 378 14:12:12 -901.763779 0.1601 BFGS: 379 14:12:17 -901.765243 0.1601 BFGS: 380 14:12:20 -901.766707 0.1601 BFGS: 381 14:12:23 -901.768174 0.1602 BFGS: 382 14:12:27 -901.769642 0.1602 BFGS: 383 14:12:30 -901.771113 0.1602 BFGS: 384 14:12:34 -901.772585 0.1602 BFGS: 385 14:12:37 -901.774060 0.1603 BFGS: 386 14:12:41 -901.775535 0.1603 BFGS: 387 14:12:42 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-902.030115 0.1874 BFGS: 546 14:21:58 -902.031813 0.1877 BFGS: 547 14:21:59 -902.033511 0.1881 BFGS: 548 14:22:04 -902.035210 0.1884 BFGS: 549 14:22:07 -902.036910 0.1887 BFGS: 550 14:22:12 -902.038610 0.1891 BFGS: 551 14:22:17 -902.040312 0.1894 BFGS: 552 14:22:22 -902.042014 0.1897 BFGS: 553 14:22:27 -902.043717 0.1901 BFGS: 554 14:22:32 -902.045420 0.1904 BFGS: 555 14:22:37 -902.047124 0.1907 BFGS: 556 14:22:41 -902.048829 0.1911 BFGS: 557 14:22:45 -902.050535 0.1914 BFGS: 558 14:22:48 -902.052241 0.1917 BFGS: 559 14:22:54 -902.053948 0.1921 BFGS: 560 14:22:58 -902.055655 0.1924 BFGS: 561 14:23:01 -902.057363 0.1927 BFGS: 562 14:23:06 -902.059072 0.1930 BFGS: 563 14:23:08 -902.060781 0.1934 BFGS: 564 14:23:11 -902.062491 0.1937 BFGS: 565 14:23:13 -902.064201 0.1940 BFGS: 566 14:23:15 -902.065912 0.1943 BFGS: 567 14:23:18 -902.067624 0.1947 BFGS: 568 14:23:23 -902.069335 0.1950 BFGS: 569 14:23:28 -902.071048 0.1953 BFGS: 570 14:23:31 -902.072761 0.1956 BFGS: 571 14:23:36 -902.074474 0.1960 BFGS: 572 14:23:40 -902.076188 0.1963 BFGS: 573 14:23:46 -902.077902 0.1966 BFGS: 574 14:23:50 -902.079616 0.1969 BFGS: 575 14:23:54 -902.081332 0.1973 BFGS: 576 14:24:00 -902.083047 0.1975 BFGS: 577 14:24:06 -902.084763 0.1979 BFGS: 578 14:24:10 -902.086478 0.1982 BFGS: 579 14:24:16 -902.088195 0.1985 BFGS: 580 14:24:19 -902.089911 0.1988 BFGS: 581 14:24:24 -902.091628 0.1992 BFGS: 582 14:24:26 -902.093345 0.1994 BFGS: 583 14:24:29 -902.095063 0.1998 BFGS: 584 14:24:34 -902.096780 0.2000 BFGS: 585 14:24:36 -902.098498 0.2004 BFGS: 586 14:24:39 -902.100216 0.2006 BFGS: 587 14:24:43 -902.101934 0.2010 BFGS: 588 14:24:48 -902.103652 0.2012 BFGS: 589 14:24:52 -902.105370 0.2017 BFGS: 590 14:24:56 -902.107086 0.2018 BFGS: 591 14:24:58 -902.108804 0.2023 BFGS: 592 14:25:02 -902.110521 0.2024 BFGS: 593 14:25:06 -902.112239 0.2029 BFGS: 594 14:25:10 -902.113956 0.2030 BFGS: 595 14:25:14 -902.115674 0.2035 BFGS: 596 14:25:18 -902.117391 0.2036 BFGS: 597 14:25:21 -902.119110 0.2041 BFGS: 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-902.292805 0.1867 BFGS: 704 14:31:37 -902.294234 0.1858 BFGS: 705 14:31:42 -902.295655 0.1846 BFGS: 706 14:31:46 -902.297071 0.1837 BFGS: 707 14:31:50 -902.298478 0.1825 BFGS: 708 14:31:54 -902.299880 0.1815 BFGS: 709 14:31:57 -902.301273 0.1803 BFGS: 710 14:32:01 -902.302661 0.1793 BFGS: 711 14:32:05 -902.304040 0.1780 BFGS: 712 14:32:09 -902.305413 0.1770 BFGS: 713 14:32:13 -902.306777 0.1757 BFGS: 714 14:32:17 -902.308135 0.1746 BFGS: 715 14:32:22 -902.309483 0.1733 BFGS: 716 14:32:26 -902.310825 0.1722 BFGS: 717 14:32:31 -902.312158 0.1709 BFGS: 718 14:32:34 -902.313485 0.1697 BFGS: 719 14:32:39 -902.314802 0.1684 BFGS: 720 14:32:43 -902.316112 0.1672 BFGS: 721 14:32:45 -902.317413 0.1659 BFGS: 722 14:32:47 -902.318707 0.1647 BFGS: 723 14:32:50 -902.319992 0.1633 BFGS: 724 14:32:52 -902.321270 0.1621 BFGS: 725 14:32:55 -902.322538 0.1607 BFGS: 726 14:32:57 -902.323800 0.1594 BFGS: 727 14:33:01 -902.325051 0.1580 BFGS: 728 14:33:04 -902.326296 0.1568 BFGS: 729 14:33:07 -902.327531 0.1554 BFGS: 730 14:33:12 -902.328759 0.1541 BFGS: 731 14:33:17 -902.329978 0.1527 BFGS: 732 14:33:21 -902.331189 0.1514 BFGS: 733 14:33:26 -902.332391 0.1500 BFGS: 734 14:33:29 -902.333585 0.1487 BFGS: 735 14:33:31 -902.334770 0.1472 BFGS: 736 14:33:36 -902.335948 0.1459 BFGS: 737 14:33:40 -902.337116 0.1445 BFGS: 738 14:33:43 -902.338277 0.1432 BFGS: 739 14:33:45 -902.339428 0.1418 BFGS: 740 14:33:47 -902.340572 0.1404 BFGS: 741 14:33:49 -902.341706 0.1390 BFGS: 742 14:33:52 -902.342833 0.1377 BFGS: 743 14:33:56 -902.343951 0.1363 BFGS: 744 14:33:59 -902.345061 0.1350 BFGS: 745 14:34:02 -902.346162 0.1336 BFGS: 746 14:34:05 -902.347255 0.1322 BFGS: 747 14:34:09 -902.348339 0.1308 BFGS: 748 14:34:13 -902.349416 0.1295 BFGS: 749 14:34:15 -902.350483 0.1281 BFGS: 750 14:34:18 -902.351543 0.1268 BFGS: 751 14:34:22 -902.352594 0.1255 BFGS: 752 14:34:25 -902.353637 0.1241 BFGS: 753 14:34:29 -902.354672 0.1228 BFGS: 754 14:34:32 -902.355699 0.1215 BFGS: 755 14:34:36 -902.356717 0.1201 BFGS: 756 14:34:39 -902.357727 0.1189 BFGS: 757 14:34:42 -902.358729 0.1175 BFGS: 758 14:34:45 -902.359723 0.1162 BFGS: 759 14:34:48 -902.360708 0.1149 BFGS: 760 14:34:52 -902.361686 0.1137 BFGS: 761 14:34:56 -902.362656 0.1124 BFGS: 762 14:34:59 -902.363617 0.1111 BFGS: 763 14:35:02 -902.364571 0.1098 BFGS: 764 14:35:04 -902.365517 0.1086 BFGS: 765 14:35:07 -902.366454 0.1073 BFGS: 766 14:35:10 -902.367384 0.1061 BFGS: 767 14:35:13 -902.368306 0.1048 BFGS: 768 14:35:17 -902.369220 0.1036 BFGS: 769 14:35:20 -902.370125 0.1023 BFGS: 770 14:35:22 -902.371023 0.1011 BFGS: 771 14:35:25 -902.371913 0.0999 BFGS: 772 14:35:28 -902.372795 0.0987 BFGS: 773 14:35:32 -902.373669 0.0975 BFGS: 774 14:35:35 -902.374536 0.0963 BFGS: 775 14:35:39 -902.375394 0.0951 BFGS: 776 14:35:41 -902.376245 0.0940 BFGS: 777 14:35:43 -902.377087 0.0928 BFGS: 778 14:35:46 -902.377923 0.0917 BFGS: 779 14:35:48 -902.378750 0.0905 BFGS: 780 14:35:50 -902.379570 0.0894 BFGS: 781 14:35:53 -902.380382 0.0882 BFGS: 782 14:35:58 -902.381187 0.0872 BFGS: 783 14:36:01 -902.381984 0.0860 BFGS: 784 14:36:05 -902.382774 0.0850 BFGS: 785 14:36:08 -902.383555 0.0839 BFGS: 786 14:36:11 -902.384330 0.0829 BFGS: 787 14:36:13 -902.385096 0.0818 BFGS: 788 14:36:15 -902.385856 0.0808 BFGS: 789 14:36:18 -902.386608 0.0797 BFGS: 790 14:36:21 -902.387353 0.0788 BFGS: 791 14:36:24 -902.388089 0.0776 BFGS: 792 14:36:27 -902.388820 0.0768 BFGS: 793 14:36:31 -902.389541 0.0756 BFGS: 794 14:36:35 -902.390257 0.0748 BFGS: 795 14:36:37 -902.390964 0.0737 BFGS: 796 14:36:38 -902.391665 0.0728 BFGS: 797 14:36:40 -902.392357 0.0718 BFGS: 798 14:36:42 -902.393043 0.0709 BFGS: 799 14:36:44 -902.393721 0.0699 BFGS: 800 14:36:46 -902.394393 0.0690 BFGS: 801 14:36:51 -902.395057 0.0680 BFGS: 802 14:36:54 -902.395714 0.0672 BFGS: 803 14:36:57 -902.396363 0.0662 BFGS: 804 14:37:01 -902.397005 0.0654 BFGS: 805 14:37:03 -902.397640 0.0644 BFGS: 806 14:37:06 -902.398268 0.0636 BFGS: 807 14:37:09 -902.398889 0.0627 BFGS: 808 14:37:11 -902.399502 0.0618 BFGS: 809 14:37:14 -902.400108 0.0609 BFGS: 810 14:37:18 -902.400707 0.0601 BFGS: 811 14:37:20 -902.401299 0.0592 BFGS: 812 14:37:22 -902.401884 0.0583 BFGS: 813 14:37:26 -902.402462 0.0575 BFGS: 814 14:37:29 -902.403033 0.0567 BFGS: 815 14:37:30 -902.403596 0.0558 BFGS: 816 14:37:33 -902.404152 0.0550 BFGS: 817 14:37:36 -902.404702 0.0542 BFGS: 818 14:37:39 -902.405244 0.0533 BFGS: 819 14:37:42 -902.405779 0.0525 BFGS: 820 14:37:45 -902.406307 0.0517 BFGS: 821 14:37:47 -902.406827 0.0509 BFGS: 822 14:37:49 -902.407341 0.0500 BFGS: 823 14:37:51 -902.407848 0.0493 BFGS: 824 14:37:53 -902.408347 0.0484 BFGS: 825 14:37:55 -902.408840 0.0477 BFGS: 826 14:37:58 -902.409325 0.0468 BFGS: 827 14:38:00 -902.409803 0.0461 BFGS: 828 14:38:03 -902.410275 0.0452 BFGS: 829 14:38:06 -902.410739 0.0445 BFGS: 830 14:38:08 -902.411196 0.0436 BFGS: 831 14:38:10 -902.411646 0.0429 BFGS: 832 14:38:11 -902.412089 0.0420 BFGS: 833 14:38:15 -902.412525 0.0413 BFGS: 834 14:38:19 -902.412954 0.0404 BFGS: 835 14:38:22 -902.413376 0.0397 BFGS: 836 14:38:25 -902.413790 0.0388 BFGS: 837 14:38:26 -902.414198 0.0381 BFGS: 838 14:38:28 -902.414599 0.0372 BFGS: 839 14:38:32 -902.414993 0.0364 BFGS: 840 14:38:34 -902.415379 0.0355 BFGS: 841 14:38:37 -902.415759 0.0348 BFGS: 842 14:38:39 -902.416132 0.0339 BFGS: 843 14:38:40 -902.416497 0.0332 BFGS: 844 14:38:42 -902.416856 0.0323 BFGS: 845 14:38:44 -902.417208 0.0315 BFGS: 846 14:38:47 -902.417552 0.0306 BFGS: 847 14:38:50 -902.417890 0.0299 BFGS: 848 14:38:52 -902.418221 0.0290 BFGS: 849 14:38:53 -902.418545 0.0282 BFGS: 850 14:38:56 -902.418862 0.0273 BFGS: 851 14:38:59 -902.419172 0.0266 BFGS: 852 14:39:01 -902.419475 0.0262 BFGS: 853 14:39:04 -902.419771 0.0263 BFGS: 854 14:39:06 -902.420060 0.0264 BFGS: 855 14:39:09 -902.420343 0.0265 BFGS: 856 14:39:13 -902.420618 0.0266 BFGS: 857 14:39:14 -902.420887 0.0267 BFGS: 858 14:39:16 -902.421149 0.0268 BFGS: 859 14:39:20 -902.421404 0.0269 BFGS: 860 14:39:23 -902.421652 0.0270 BFGS: 861 14:39:25 -902.421894 0.0271 BFGS: 862 14:39:28 -902.422129 0.0272 BFGS: 863 14:39:31 -902.422357 0.0273 BFGS: 864 14:39:33 -902.422578 0.0274 BFGS: 865 14:39:35 -902.422793 0.0275 BFGS: 866 14:39:37 -902.423001 0.0276 BFGS: 867 14:39:42 -902.423203 0.0276 BFGS: 868 14:39:43 -902.423398 0.0277 BFGS: 869 14:39:45 -902.423586 0.0278 BFGS: 870 14:39:47 -902.423768 0.0279 BFGS: 871 14:39:50 -902.423943 0.0280 BFGS: 872 14:39:52 -902.424112 0.0281 BFGS: 873 14:39:55 -902.424274 0.0282 BFGS: 874 14:39:58 -902.424429 0.0282 BFGS: 875 14:40:00 -902.424579 0.0283 BFGS: 876 14:40:01 -902.424722 0.0284 BFGS: 877 14:40:04 -902.424858 0.0285 BFGS: 878 14:40:06 -902.424988 0.0285 BFGS: 879 14:40:09 -902.425113 0.0286 BFGS: 880 14:40:12 -902.425231 0.0287 BFGS: 881 14:40:14 -902.425343 0.0287 BFGS: 882 14:40:17 -902.425449 0.0288 BFGS: 883 14:40:19 -902.425549 0.0289 BFGS: 884 14:40:21 -902.425643 0.0289 BFGS: 885 14:40:23 -902.425732 0.0290 BFGS: 886 14:40:26 -902.425815 0.0290 BFGS: 887 14:40:29 -902.425892 0.0291 BFGS: 888 14:40:32 -902.425964 0.0291 BFGS: 889 14:40:35 -902.426032 0.0292 BFGS: 890 14:40:37 -902.426094 0.0292 BFGS: 891 14:40:40 -902.426151 0.0293 BFGS: 892 14:40:42 -902.426204 0.0293 BFGS: 893 14:40:45 -902.426253 0.0293 BFGS: 894 14:40:47 -902.426298 0.0293 BFGS: 895 14:40:49 -902.426339 0.0294 BFGS: 896 14:40:52 -902.426378 0.0294 BFGS: 897 14:40:55 -902.426414 0.0294 BFGS: 898 14:40:57 -902.426448 0.0294 BFGS: 899 14:40:59 -902.426482 0.0294 BFGS: 900 14:41:01 -902.426517 0.0294 BFGS: 901 14:41:03 -902.426553 0.0294 BFGS: 902 14:41:05 -902.426593 0.0294 BFGS: 903 14:41:07 -902.426638 0.0293 BFGS: 904 14:41:10 -902.426690 0.0292 BFGS: 905 14:41:12 -902.426751 0.0292 BFGS: 906 14:41:15 -902.426824 0.0291 BFGS: 907 14:41:17 -902.426909 0.0289 BFGS: 908 14:41:19 -902.427010 0.0288 BFGS: 909 14:41:21 -902.427129 0.0286 BFGS: 910 14:41:23 -902.427270 0.0284 BFGS: 911 14:41:25 -902.427434 0.0281 BFGS: 912 14:41:28 -902.427628 0.0277 BFGS: 913 14:41:31 -902.427854 0.0273 BFGS: 914 14:41:33 -902.428121 0.0269 BFGS: 915 14:41:35 -902.428435 0.0263 BFGS: 916 14:41:38 -902.428811 0.0256 BFGS: 917 14:41:40 -902.429260 0.0247 BFGS: 918 14:41:42 -902.429815 0.0264 BFGS: 919 14:41:44 -902.430513 0.0328 BFGS: 920 14:41:46 -902.431295 0.0384 BFGS: 921 14:41:49 -902.432037 0.0447 BFGS: 922 14:41:51 -902.432746 0.0486 BFGS: 923 14:41:53 -902.433424 0.0532 BFGS: 924 14:41:55 -902.434073 0.0548 BFGS: 925 14:41:58 -902.434631 0.0570 BFGS: 926 14:42:01 -902.435018 0.0562 BFGS: 927 14:42:04 -902.435322 0.0559 BFGS: 928 14:42:06 -902.435574 0.0541 BFGS: 929 14:42:08 -902.435794 0.0527 BFGS: 930 14:42:11 -902.435989 0.0502 BFGS: 931 14:42:14 -902.436165 0.0482 BFGS: 932 14:42:16 -902.436325 0.0453 BFGS: 933 14:42:18 -902.436472 0.0428 BFGS: 934 14:42:20 -902.436607 0.0398 BFGS: 935 14:42:22 -902.436732 0.0370 BFGS: 936 14:42:24 -902.436847 0.0338 BFGS: 937 14:42:27 -902.436954 0.0309 BFGS: 938 14:42:30 -902.437053 0.0276 BFGS: 939 14:42:32 -902.437144 0.0246 BFGS: 940 14:42:35 -902.437230 0.0214 BFGS: 941 14:42:38 -902.437310 0.0185 BFGS: 942 14:42:40 -902.437386 0.0154 BFGS: 943 14:42:42 -902.437459 0.0126 BFGS: 944 14:42:45 -902.437533 0.0105 BFGS: 945 14:42:48 -902.437611 0.0083 BFGS: 946 14:42:50 -902.437679 0.0056 BFGS: 947 14:42:51 -902.437740 0.0025 BFGS: 948 14:42:54 -902.437779 0.0033 BFGS: 949 14:42:57 -902.437804 0.0051 BFGS: 950 14:42:59 -902.437820 0.0065 BFGS: 951 14:43:02 -902.437828 0.0070 BFGS: 952 14:43:05 -902.437830 0.0068 BFGS: 953 14:43:07 -902.437834 0.0046 BFGS: 954 14:43:11 -902.437836 0.0030 BFGS: 955 14:43:13 -902.437837 0.0008 BFGS: 956 14:43:16 -902.437837 0.0006 BFGS: 957 14:43:19 -902.437837 0.0003 BFGS: 958 14:43:21 -902.437838 0.0001 BFGS: 959 14:43:23 -902.437838 0.0000 BFGS: 960 14:43:25 -902.437838 0.0000 BFGS: 961 14:43:28 -902.437838 0.0000 BFGS: 962 14:43:31 -902.437838 0.0000 BFGS: 963 14:43:34 -902.437838 0.0000 BFGS: 964 14:43:35 -902.437838 0.0000 BFGS: 965 14:43:39 -902.437838 0.0000 BFGS: 966 14:43:40 -902.437838 0.0000 BFGS: 967 14:43:43 -902.437838 0.0000 BFGS: 968 14:43:45 -902.437838 0.0000 Minimization converged after 968 steps. Maximum force component: 9.474039482685992e-09 eV/Angstrom Maximum stress component: 7.357733137334212e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.84699248e-01 9.13652036e-02] [0.00000000e+00 4.15300752e-01 9.13652036e-02] [3.44884560e-35 5.84699248e-01 9.08634796e-01] [3.49621407e-35 4.15300752e-01 9.08634796e-01] [5.00000000e-01 8.46992477e-02 5.91365204e-01] [5.00000000e-01 9.15300752e-01 5.91365204e-01] [5.00000000e-01 8.46992477e-02 4.08634796e-01] [5.00000000e-01 9.15300752e-01 4.08634796e-01] [8.36728637e-01 9.18092096e-01 1.94349764e-16] [1.63271363e-01 8.19079035e-02 1.94349764e-16] [1.63271363e-01 9.18092096e-01 1.94349764e-16] [8.36728637e-01 8.19079035e-02 1.94349764e-16] [3.36728637e-01 4.18092096e-01 5.00000000e-01] [6.63271363e-01 5.81907904e-01 5.00000000e-01] [6.63271363e-01 4.18092096e-01 5.00000000e-01] [3.36728637e-01 5.81907904e-01 5.00000000e-01] [9.36856205e-01 0.00000000e+00 4.27473916e-01] [6.31437949e-02 0.00000000e+00 4.27473916e-01] [6.31437949e-02 0.00000000e+00 5.72526084e-01] [9.36856205e-01 0.00000000e+00 5.72526084e-01] [4.36856205e-01 5.00000000e-01 9.27473916e-01] [5.63143795e-01 5.00000000e-01 9.27473916e-01] [5.63143795e-01 5.00000000e-01 7.25260843e-02] [4.36856205e-01 5.00000000e-01 7.25260843e-02] [3.77960881e-01 4.15811043e-01 7.45689249e-01] [6.22039119e-01 5.84188957e-01 7.45689249e-01] [6.22039119e-01 4.15811043e-01 2.54310751e-01] [3.77960881e-01 5.84188957e-01 2.54310751e-01] [8.77960881e-01 9.15811043e-01 2.45689249e-01] [1.22039119e-01 8.41889565e-02 2.45689249e-01] [1.22039119e-01 9.15811043e-01 7.54310751e-01] [8.77960881e-01 8.41889565e-02 7.54310751e-01] [6.22039119e-01 5.84188957e-01 2.54310751e-01] [3.77960881e-01 4.15811043e-01 2.54310751e-01] [3.77960881e-01 5.84188957e-01 7.45689249e-01] [6.22039119e-01 4.15811043e-01 7.45689249e-01] [1.22039119e-01 8.41889565e-02 7.54310751e-01] [8.77960881e-01 9.15811043e-01 7.54310751e-01] [8.77960881e-01 8.41889565e-02 2.45689249e-01] [1.22039119e-01 9.15811043e-01 2.45689249e-01] [4.28150307e-01 3.66648677e-01 8.38190501e-01] [5.71849693e-01 6.33351323e-01 8.38190501e-01] [5.71849693e-01 3.66648677e-01 1.61809499e-01] [4.28150307e-01 6.33351323e-01 1.61809499e-01] [9.28150307e-01 8.66648677e-01 3.38190501e-01] [7.18496932e-02 1.33351323e-01 3.38190501e-01] [7.18496932e-02 8.66648677e-01 6.61809499e-01] [9.28150307e-01 1.33351323e-01 6.61809499e-01] [5.71849693e-01 6.33351323e-01 1.61809499e-01] [4.28150307e-01 3.66648677e-01 1.61809499e-01] [4.28150307e-01 6.33351323e-01 8.38190501e-01] [5.71849693e-01 3.66648677e-01 8.38190501e-01] [7.18496932e-02 1.33351323e-01 6.61809499e-01] [9.28150307e-01 8.66648677e-01 6.61809499e-01] [9.28150307e-01 1.33351323e-01 3.38190501e-01] [7.18496932e-02 8.66648677e-01 3.38190501e-01] [3.60542982e-01 3.34566511e-01 6.26296250e-01] [6.39457018e-01 6.65433489e-01 6.26296250e-01] [6.39457018e-01 3.34566511e-01 3.73703750e-01] [3.60542982e-01 6.65433489e-01 3.73703750e-01] [8.60542982e-01 8.34566511e-01 1.26296250e-01] [1.39457018e-01 1.65433489e-01 1.26296250e-01] [1.39457018e-01 8.34566511e-01 8.73703750e-01] [8.60542982e-01 1.65433489e-01 8.73703750e-01] [6.39457018e-01 6.65433489e-01 3.73703750e-01] [3.60542982e-01 3.34566511e-01 3.73703750e-01] [3.60542982e-01 6.65433489e-01 6.26296250e-01] [6.39457018e-01 3.34566511e-01 6.26296250e-01] [1.39457018e-01 1.65433489e-01 8.73703750e-01] [8.60542982e-01 8.34566511e-01 8.73703750e-01] [8.60542982e-01 1.65433489e-01 1.26296250e-01] [1.39457018e-01 8.34566511e-01 1.26296250e-01] [4.68011063e-01 2.64893855e-01 7.75441134e-01] [5.31988937e-01 7.35106145e-01 7.75441134e-01] [5.31988937e-01 2.64893855e-01 2.24558866e-01] [4.68011063e-01 7.35106145e-01 2.24558866e-01] [9.68011063e-01 7.64893855e-01 2.75441134e-01] [3.19889371e-02 2.35106145e-01 2.75441134e-01] [3.19889371e-02 7.64893855e-01 7.24558866e-01] [9.68011063e-01 2.35106145e-01 7.24558866e-01] [5.31988937e-01 7.35106145e-01 2.24558866e-01] [4.68011063e-01 2.64893855e-01 2.24558866e-01] [4.68011063e-01 7.35106145e-01 7.75441134e-01] [5.31988937e-01 2.64893855e-01 7.75441134e-01] [3.19889371e-02 2.35106145e-01 7.24558866e-01] [9.68011063e-01 7.64893855e-01 7.24558866e-01] [9.68011063e-01 2.35106145e-01 2.75441134e-01] [3.19889371e-02 7.64893855e-01 2.75441134e-01] [4.00430980e-01 2.12317468e-01 5.76130576e-01] [5.99569020e-01 7.87682532e-01 5.76130576e-01] [5.99569020e-01 2.12317468e-01 4.23869424e-01] [4.00430980e-01 7.87682532e-01 4.23869424e-01] [9.00430980e-01 7.12317468e-01 7.61305758e-02] [9.95690196e-02 2.87682532e-01 7.61305758e-02] [9.95690196e-02 7.12317468e-01 9.23869424e-01] [9.00430980e-01 2.87682532e-01 9.23869424e-01] [5.99569020e-01 7.87682532e-01 4.23869424e-01] [4.00430980e-01 2.12317468e-01 4.23869424e-01] [4.00430980e-01 7.87682532e-01 5.76130576e-01] [5.99569020e-01 2.12317468e-01 5.76130576e-01] [9.95690196e-02 2.87682532e-01 9.23869424e-01] [9.00430980e-01 7.12317468e-01 9.23869424e-01] [9.00430980e-01 2.87682532e-01 7.61305758e-02] [9.95690196e-02 7.12317468e-01 7.61305758e-02] [4.49063039e-01 1.68945399e-01 6.55546800e-01] [5.50936961e-01 8.31054601e-01 6.55546800e-01] [5.50936961e-01 1.68945399e-01 3.44453200e-01] [4.49063039e-01 8.31054601e-01 3.44453200e-01] [9.49063039e-01 6.68945399e-01 1.55546800e-01] [5.09369611e-02 3.31054601e-01 1.55546800e-01] [5.09369611e-02 6.68945399e-01 8.44453200e-01] [9.49063039e-01 3.31054601e-01 8.44453200e-01] [5.50936961e-01 8.31054601e-01 3.44453200e-01] [4.49063039e-01 1.68945399e-01 3.44453200e-01] [4.49063039e-01 8.31054601e-01 6.55546800e-01] [5.50936961e-01 1.68945399e-01 6.55546800e-01] [5.09369611e-02 3.31054601e-01 8.44453200e-01] [9.49063039e-01 6.68945399e-01 8.44453200e-01] [9.49063039e-01 3.31054601e-01 1.55546800e-01] [5.09369611e-02 6.68945399e-01 1.55546800e-01]] cellpar = Cell([[22.961953966870333, 0.0, 0.0], [0.0, 8.78868254352763, 1.786836434516814e-32], [0.0, 2.347476504232288e-31, 9.579626089253242]]) forces = [[ 7.07569836e-32 3.89424749e-09 1.74099599e-09] [ 3.53784918e-32 -3.89424749e-09 1.74099599e-09] [-1.41513967e-31 3.89424749e-09 -1.74099599e-09] [ 0.00000000e+00 -3.89424749e-09 -1.74099599e-09] [ 0.00000000e+00 3.89424749e-09 1.74099599e-09] [ 0.00000000e+00 -3.89424749e-09 1.74099599e-09] [ 0.00000000e+00 3.89424749e-09 -1.74099599e-09] [ 0.00000000e+00 -3.89424749e-09 -1.74099599e-09] [-1.89789749e-09 9.47403948e-09 -2.36156016e-31] [ 1.89789749e-09 -9.47403948e-09 5.60870538e-31] [ 1.89789749e-09 9.47403948e-09 -4.72312032e-31] [-1.89789749e-09 -9.47403948e-09 -1.92617709e-41] [-1.89789749e-09 9.47403948e-09 1.92617709e-41] [ 1.89789749e-09 -9.47403948e-09 4.72312032e-31] [ 1.89789749e-09 9.47403948e-09 -3.54234024e-31] [-1.89789749e-09 -9.47403948e-09 -1.92617709e-41] [-1.83222162e-09 -1.30534019e-40 -5.32685670e-09] [ 1.83222162e-09 2.16657752e-31 -5.32685670e-09] [ 1.83222162e-09 -2.70822190e-31 5.32685670e-09] [-1.83222162e-09 1.30534019e-40 5.32685670e-09] [-1.83222162e-09 -1.30534019e-40 -5.32685670e-09] [ 1.83222162e-09 -1.30534019e-40 -5.32685670e-09] [ 1.83222162e-09 1.30534019e-40 5.32685670e-09] [-1.83222162e-09 1.30534019e-40 5.32685670e-09] [ 3.58609314e-09 -8.48768218e-09 1.80439903e-09] [-3.58609314e-09 8.48768218e-09 1.80439903e-09] [-3.58609314e-09 -8.48768218e-09 -1.80439903e-09] [ 3.58609314e-09 8.48768218e-09 -1.80439903e-09] [ 3.58609314e-09 -8.48768218e-09 1.80439903e-09] [-3.58609314e-09 8.48768218e-09 1.80439903e-09] [-3.58609314e-09 -8.48768218e-09 -1.80439903e-09] [ 3.58609314e-09 8.48768218e-09 -1.80439903e-09] [-3.58609314e-09 8.48768218e-09 -1.80439903e-09] [ 3.58609314e-09 -8.48768218e-09 -1.80439903e-09] [ 3.58609314e-09 8.48768218e-09 1.80439903e-09] [-3.58609314e-09 -8.48768218e-09 1.80439903e-09] [-3.58609314e-09 8.48768218e-09 -1.80439903e-09] [ 3.58609314e-09 -8.48768218e-09 -1.80439903e-09] [ 3.58609314e-09 8.48768218e-09 1.80439903e-09] [-3.58609314e-09 -8.48768218e-09 1.80439903e-09] [-3.14965087e-09 5.41779219e-09 -3.08953449e-10] [ 3.14965087e-09 -5.41779219e-09 -3.08953449e-10] [ 3.14965087e-09 5.41779219e-09 3.08953449e-10] [-3.14965087e-09 -5.41779219e-09 3.08953449e-10] [-3.14965087e-09 5.41779219e-09 -3.08953449e-10] [ 3.14965087e-09 -5.41779219e-09 -3.08953449e-10] [ 3.14965087e-09 5.41779219e-09 3.08953449e-10] [-3.14965087e-09 -5.41779219e-09 3.08953449e-10] [ 3.14965087e-09 -5.41779219e-09 3.08953449e-10] [-3.14965087e-09 5.41779219e-09 3.08953449e-10] [-3.14965087e-09 -5.41779219e-09 -3.08953449e-10] [ 3.14965087e-09 5.41779219e-09 -3.08953449e-10] [ 3.14965087e-09 -5.41779219e-09 3.08953449e-10] [-3.14965087e-09 5.41779219e-09 3.08953449e-10] [-3.14965087e-09 -5.41779219e-09 -3.08953449e-10] [ 3.14965087e-09 5.41779219e-09 -3.08953449e-10] [ 2.15212827e-09 -2.05805748e-09 1.27231565e-09] [-2.15212827e-09 2.05805748e-09 1.27231565e-09] [-2.15212827e-09 -2.05805748e-09 -1.27231565e-09] [ 2.15212827e-09 2.05805748e-09 -1.27231565e-09] [ 2.15212827e-09 -2.05805748e-09 1.27231565e-09] [-2.15212827e-09 2.05805748e-09 1.27231565e-09] [-2.15212827e-09 -2.05805748e-09 -1.27231565e-09] [ 2.15212827e-09 2.05805748e-09 -1.27231565e-09] [-2.15212827e-09 2.05805748e-09 -1.27231565e-09] [ 2.15212827e-09 -2.05805748e-09 -1.27231565e-09] [ 2.15212827e-09 2.05805748e-09 1.27231565e-09] [-2.15212827e-09 -2.05805748e-09 1.27231565e-09] [-2.15212827e-09 2.05805748e-09 -1.27231565e-09] [ 2.15212827e-09 -2.05805748e-09 -1.27231565e-09] [ 2.15212827e-09 2.05805748e-09 1.27231565e-09] [-2.15212827e-09 -2.05805748e-09 1.27231565e-09] [ 7.75113243e-10 8.95135733e-10 -3.40028756e-10] [-7.75113243e-10 -8.95135733e-10 -3.40028756e-10] [-7.75113243e-10 8.95135733e-10 3.40028756e-10] [ 7.75113243e-10 -8.95135733e-10 3.40028756e-10] [ 7.75113243e-10 8.95135733e-10 -3.40028756e-10] [-7.75113243e-10 -8.95135733e-10 -3.40028756e-10] [-7.75113243e-10 8.95135733e-10 3.40028756e-10] [ 7.75113243e-10 -8.95135733e-10 3.40028756e-10] [-7.75113243e-10 -8.95135733e-10 3.40028756e-10] [ 7.75113243e-10 8.95135733e-10 3.40028756e-10] [ 7.75113243e-10 -8.95135733e-10 -3.40028756e-10] [-7.75113243e-10 8.95135733e-10 -3.40028756e-10] [-7.75113243e-10 -8.95135733e-10 3.40028756e-10] [ 7.75113243e-10 8.95135733e-10 3.40028756e-10] [ 7.75113243e-10 -8.95135733e-10 -3.40028756e-10] [-7.75113243e-10 8.95135733e-10 -3.40028756e-10] [ 1.18199320e-09 7.18706726e-10 3.99759137e-10] [-1.18199320e-09 -7.18706726e-10 3.99759137e-10] [-1.18199320e-09 7.18706726e-10 -3.99759137e-10] [ 1.18199320e-09 -7.18706726e-10 -3.99759137e-10] [ 1.18199320e-09 7.18706726e-10 3.99759137e-10] [-1.18199320e-09 -7.18706726e-10 3.99759137e-10] [-1.18199320e-09 7.18706726e-10 -3.99759137e-10] [ 1.18199320e-09 -7.18706726e-10 -3.99759137e-10] [-1.18199320e-09 -7.18706726e-10 -3.99759137e-10] [ 1.18199320e-09 7.18706726e-10 -3.99759137e-10] [ 1.18199320e-09 -7.18706726e-10 3.99759137e-10] [-1.18199320e-09 7.18706726e-10 3.99759137e-10] [-1.18199320e-09 -7.18706726e-10 -3.99759137e-10] [ 1.18199320e-09 7.18706726e-10 -3.99759137e-10] [ 1.18199320e-09 -7.18706726e-10 3.99759137e-10] [-1.18199320e-09 7.18706726e-10 3.99759137e-10] [-2.79177957e-09 -3.52890986e-09 -3.08715400e-09] [ 2.79177957e-09 3.52890986e-09 -3.08715400e-09] [ 2.79177957e-09 -3.52890986e-09 3.08715400e-09] [-2.79177957e-09 3.52890986e-09 3.08715400e-09] [-2.79177957e-09 -3.52890986e-09 -3.08715400e-09] [ 2.79177957e-09 3.52890986e-09 -3.08715400e-09] [ 2.79177957e-09 -3.52890986e-09 3.08715400e-09] [-2.79177957e-09 3.52890986e-09 3.08715400e-09] [ 2.79177957e-09 3.52890986e-09 3.08715400e-09] [-2.79177957e-09 -3.52890986e-09 3.08715400e-09] [-2.79177957e-09 3.52890986e-09 -3.08715400e-09] [ 2.79177957e-09 -3.52890986e-09 -3.08715400e-09] [ 2.79177957e-09 3.52890986e-09 3.08715400e-09] [-2.79177957e-09 -3.52890986e-09 3.08715400e-09] [-2.79177957e-09 3.52890986e-09 -3.08715400e-09] [ 2.79177957e-09 -3.52890986e-09 -3.08715400e-09]] stress = [ 5.68162376e-11 -5.04835349e-11 7.35773314e-11 -5.85609499e-34 0.00000000e+00 0.00000000e+00] energy per atom = -0.1577568407183217 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0