Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Fe EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 bcc [2.8553125262260437] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:53:47 -996.638817 0.6913 MDMin: 1 16:53:48 -996.697413 0.5291 MDMin: 2 16:53:49 -996.796148 0.3108 MDMin: 3 16:53:49 -996.847278 0.1632 MDMin: 4 16:53:50 -996.862205 0.1108 MDMin: 5 16:53:51 -996.864783 0.1086 MDMin: 6 16:53:52 -996.867410 0.0985 MDMin: 7 16:53:52 -996.868474 0.0923 MDMin: 8 16:53:53 -996.869253 0.0786 MDMin: 9 16:53:54 -996.869939 0.0684 MDMin: 10 16:53:55 -996.870266 0.0616 MDMin: 11 16:53:56 -996.870443 0.0650 MDMin: 12 16:53:56 -996.870589 0.0554 MDMin: 13 16:53:57 -996.870781 0.0495 MDMin: 14 16:53:58 -996.870974 0.0536 MDMin: 15 16:53:58 -996.871025 0.0431 MDMin: 16 16:53:59 -996.871084 0.0424 MDMin: 17 16:54:00 -996.871177 0.0473 MDMin: 18 16:54:01 -996.871202 0.0452 MDMin: 19 16:54:02 -996.871235 0.0446 MDMin: 20 16:54:03 -996.871279 0.0453 MDMin: 21 16:54:04 -996.871298 0.0471 MDMin: 22 16:54:04 -996.871305 0.0442 MDMin: 23 16:54:05 -996.871319 0.0489 MDMin: 24 16:54:06 -996.871323 0.0433 MDMin: 25 16:54:07 -996.871333 0.0411 MDMin: 26 16:54:08 -996.871341 0.0509 MDMin: 27 16:54:09 -996.871348 0.0506 MDMin: 28 16:54:10 -996.871347 0.0432 MDMin: 29 16:54:11 -996.871349 0.0423 MDMin: 30 16:54:12 -996.871353 0.0422 MDMin: 31 16:54:13 -996.871352 0.0449 MDMin: 32 16:54:13 -996.871341 0.0540 MDMin: 33 16:54:13 -996.871322 0.0696 MDMin: 34 16:54:14 -996.871299 0.0892 MDMin: 35 16:54:15 -996.871278 0.1060 MDMin: 36 16:54:16 -996.871270 0.1122 MDMin: 37 16:54:16 -996.871266 0.1145 MDMin: 38 16:54:17 -996.871257 0.1182 MDMin: 39 16:54:18 -996.871244 0.1188 MDMin: 40 16:54:19 -996.871230 0.1314 MDMin: 41 16:54:19 -996.871221 0.1493 MDMin: 42 16:54:20 -996.871215 0.1614 MDMin: 43 16:54:21 -996.871206 0.1796 MDMin: 44 16:54:22 -996.871195 0.2016 MDMin: 45 16:54:23 -996.871184 0.2184 MDMin: 46 16:54:24 -996.871178 0.2259 MDMin: 47 16:54:25 -996.871172 0.2302 MDMin: 48 16:54:26 -996.871163 0.2296 MDMin: 49 16:54:27 -996.871152 0.2183 MDMin: 50 16:54:28 -996.871145 0.2036 MDMin: 51 16:54:29 -996.871139 0.1912 MDMin: 52 16:54:30 -996.871131 0.1695 MDMin: 53 16:54:32 -996.871121 0.1382 MDMin: 54 16:54:32 -996.871112 0.1159 MDMin: 55 16:54:33 -996.871108 0.1068 MDMin: 56 16:54:35 -996.870971 0.0641 MDMin: 57 16:54:36 -996.870781 0.0581 MDMin: 58 16:54:37 -996.870483 0.0493 MDMin: 59 16:54:38 -996.870155 0.0405 MDMin: 60 16:54:39 -996.870024 0.0373 MDMin: 61 16:54:40 -996.869952 0.0385 MDMin: 62 16:54:41 -996.869787 0.0419 MDMin: 63 16:54:42 -996.869553 0.0477 MDMin: 64 16:54:43 -996.869292 0.0564 MDMin: 65 16:54:45 -996.869109 0.0651 MDMin: 66 16:54:46 -996.869060 0.0681 MDMin: 67 16:54:47 -996.868977 0.0735 MDMin: 68 16:54:48 -996.868864 0.0814 MDMin: 69 16:54:49 -996.868750 0.0895 MDMin: 70 16:54:50 -996.868673 0.1119 MDMin: 71 16:54:51 -996.868641 0.1243 MDMin: 72 16:54:52 -996.868604 0.1414 MDMin: 73 16:54:53 -996.868557 0.1669 MDMin: 74 16:54:54 -996.868513 0.1958 MDMin: 75 16:54:55 -996.868486 0.2158 MDMin: 76 16:54:56 -996.868471 0.2260 MDMin: 77 16:54:57 -996.868455 0.2344 MDMin: 78 16:54:58 -996.868439 0.2351 MDMin: 79 16:55:00 -996.868428 0.2225 MDMin: 80 16:55:01 -996.868424 0.2089 MDMin: 81 16:55:02 -996.868422 0.1939 MDMin: 82 16:55:03 -996.868421 0.1674 MDMin: 83 16:55:04 -996.868425 0.1336 MDMin: 84 16:55:06 -996.868430 0.1144 MDMin: 85 16:55:07 -996.868434 0.1050 MDMin: 86 16:55:07 -996.868444 0.0871 MDMin: 87 16:55:08 -996.868464 0.0632 MDMin: 88 16:55:09 -996.868497 0.0418 MDMin: 89 16:55:09 -996.868510 0.0369 MDMin: 90 16:55:10 -996.868516 0.0352 MDMin: 91 16:55:12 -996.868534 0.0301 MDMin: 92 16:55:13 -996.868560 0.0252 MDMin: 93 16:55:14 -996.868586 0.0261 MDMin: 94 16:55:15 -996.868600 0.0265 MDMin: 95 16:55:16 -996.868620 0.0271 MDMin: 96 16:55:18 -996.868629 0.1471 MDMin: 97 16:55:18 -996.868585 0.1454 MDMin: 98 16:55:19 -996.868513 0.1384 MDMin: 99 16:55:20 -996.868431 0.1207 MDMin: 100 16:55:21 -996.868376 0.0941 MDMin: 101 16:55:21 -996.868367 0.0865 MDMin: 102 16:55:22 -996.868364 0.0836 MDMin: 103 16:55:22 -996.868362 0.0740 MDMin: 104 16:55:23 -996.868369 0.0621 MDMin: 105 16:55:23 -996.868382 0.0534 MDMin: 106 16:55:24 -996.868393 0.0490 MDMin: 107 16:55:25 -996.868415 0.0423 MDMin: 108 16:55:26 -996.868457 0.0335 MDMin: 109 16:55:27 -996.868507 0.0273 MDMin: 110 16:55:28 -996.868529 0.0276 MDMin: 111 16:55:29 -996.868568 0.0279 MDMin: 112 16:55:30 -996.868633 0.0284 MDMin: 113 16:55:31 -996.868714 0.0289 MDMin: 114 16:55:32 -996.868759 0.0291 MDMin: 115 16:55:33 -996.868787 0.0292 MDMin: 116 16:55:33 -996.868847 0.0295 MDMin: 117 16:55:35 -996.868943 0.0298 MDMin: 118 16:55:35 -996.869072 0.0301 MDMin: 119 16:55:36 -996.869166 0.0303 MDMin: 120 16:55:37 -996.869189 0.0303 MDMin: 121 16:55:38 -996.869263 0.0304 MDMin: 122 16:55:40 -996.869346 0.0306 MDMin: 123 16:55:41 -996.869408 0.0307 MDMin: 124 16:55:41 -996.869453 0.0308 MDMin: 125 16:55:43 -996.869516 0.0309 MDMin: 126 16:55:44 -996.869600 0.0311 MDMin: 127 16:55:44 -996.869679 0.0313 MDMin: 128 16:55:46 -996.869729 0.0314 MDMin: 129 16:55:47 -996.869780 0.0316 MDMin: 130 16:55:48 -996.869850 0.0318 MDMin: 131 16:55:50 -996.869932 0.0321 MDMin: 132 16:55:51 -996.869998 0.0324 MDMin: 133 16:55:51 -996.870043 0.0326 MDMin: 134 16:55:52 -996.870100 0.0329 MDMin: 135 16:55:53 -996.870175 0.0333 MDMin: 136 16:55:54 -996.870249 0.0338 MDMin: 137 16:55:55 -996.870301 0.0343 MDMin: 138 16:55:56 -996.870347 0.0347 MDMin: 139 16:55:56 -996.870407 0.0353 MDMin: 140 16:55:57 -996.870479 0.0361 MDMin: 141 16:55:58 -996.870542 0.0369 MDMin: 142 16:55:59 -996.870587 0.0376 MDMin: 143 16:56:00 -996.870635 0.0384 MDMin: 144 16:56:01 -996.870697 0.0396 MDMin: 145 16:56:02 -996.870761 0.0410 MDMin: 146 16:56:03 -996.870812 0.0423 MDMin: 147 16:56:04 -996.870855 0.0435 MDMin: 148 16:56:04 -996.870904 0.0452 MDMin: 149 16:56:05 -996.870963 0.0474 MDMin: 150 16:56:06 -996.871018 0.0499 MDMin: 151 16:56:06 -996.871062 0.0522 MDMin: 152 16:56:07 -996.871104 0.0546 MDMin: 153 16:56:07 -996.871152 0.0580 MDMin: 154 16:56:08 -996.871205 0.0622 MDMin: 155 16:56:09 -996.871253 0.0668 MDMin: 156 16:56:10 -996.871292 0.0714 MDMin: 157 16:56:11 -996.871333 0.0767 MDMin: 158 16:56:12 -996.871379 0.0836 MDMin: 159 16:56:13 -996.871426 0.0916 MDMin: 160 16:56:14 -996.871467 0.0999 MDMin: 161 16:56:14 -996.871504 0.1081 MDMin: 162 16:56:15 -996.871542 0.1176 MDMin: 163 16:56:15 -996.871584 0.1287 MDMin: 164 16:56:17 -996.871625 0.1402 MDMin: 165 16:56:18 -996.871661 0.1506 MDMin: 166 16:56:19 -996.871695 0.1598 MDMin: 167 16:56:19 -996.871731 0.1682 MDMin: 168 16:56:20 -996.871768 0.1745 MDMin: 169 16:56:21 -996.871803 0.1770 MDMin: 170 16:56:21 -996.871835 0.1758 MDMin: 171 16:56:22 -996.871866 0.1707 MDMin: 172 16:56:23 -996.871898 0.1613 MDMin: 173 16:56:24 -996.871930 0.1482 MDMin: 174 16:56:25 -996.871960 0.1346 MDMin: 175 16:56:26 -996.871987 0.1214 MDMin: 176 16:56:27 -996.872016 0.1073 MDMin: 177 16:56:28 -996.872045 0.0931 MDMin: 178 16:56:29 -996.872073 0.0811 MDMin: 179 16:56:30 -996.872097 0.0711 MDMin: 180 16:56:31 -996.872122 0.0616 MDMin: 181 16:56:32 -996.872150 0.0523 MDMin: 182 16:56:33 -996.872175 0.0446 MDMin: 183 16:56:34 -996.872197 0.0387 MDMin: 184 16:56:35 -996.872220 0.0334 MDMin: 185 16:56:35 -996.872244 0.0301 MDMin: 186 16:56:37 -996.872268 0.0304 MDMin: 187 16:56:38 -996.872288 0.0306 MDMin: 188 16:56:39 -996.872308 0.0307 MDMin: 189 16:56:40 -996.872330 0.0308 MDMin: 190 16:56:41 -996.872353 0.0307 MDMin: 191 16:56:42 -996.872371 0.0307 MDMin: 192 16:56:43 -996.872388 0.0306 MDMin: 193 16:56:44 -996.872407 0.0304 MDMin: 194 16:56:45 -996.872429 0.0302 MDMin: 195 16:56:46 -996.872447 0.0300 MDMin: 196 16:56:46 -996.872461 0.0298 MDMin: 197 16:56:47 -996.872478 0.0296 MDMin: 198 16:56:48 -996.872498 0.0293 MDMin: 199 16:56:49 -996.872516 0.0291 MDMin: 200 16:56:50 -996.872528 0.0289 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 996.960274 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7219964341612695 Migration Energy: 0.5503235867701051 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:56:53 -1727.001967 0.6930 MDMin: 1 16:56:53 -1727.060855 0.5303 MDMin: 2 16:56:53 -1727.160007 0.3106 MDMin: 3 16:56:54 -1727.211201 0.1626 MDMin: 4 16:56:55 -1727.225892 0.1103 MDMin: 5 16:56:56 -1727.228370 0.1081 MDMin: 6 16:56:57 -1727.231109 0.0984 MDMin: 7 16:56:58 -1727.232287 0.0917 MDMin: 8 16:56:59 -1727.233120 0.0781 MDMin: 9 16:56:59 -1727.233828 0.0685 MDMin: 10 16:57:00 -1727.234193 0.0621 MDMin: 11 16:57:00 -1727.234434 0.0650 MDMin: 12 16:57:01 -1727.234611 0.0555 MDMin: 13 16:57:02 -1727.234844 0.0497 MDMin: 14 16:57:02 -1727.235084 0.0419 MDMin: 15 16:57:02 -1727.235218 0.0519 MDMin: 16 16:57:03 -1727.235263 0.0446 MDMin: 17 16:57:04 -1727.235356 0.0448 MDMin: 18 16:57:04 -1727.235464 0.0467 MDMin: 19 16:57:05 -1727.235518 0.0505 MDMin: 20 16:57:06 -1727.235550 0.0423 MDMin: 21 16:57:07 -1727.235575 0.0516 MDMin: 22 16:57:08 -1727.235599 0.0397 MDMin: 23 16:57:08 -1727.235620 0.0522 MDMin: 24 16:57:09 -1727.235631 0.0392 MDMin: 25 16:57:10 -1727.235647 0.0384 MDMin: 26 16:57:11 -1727.235676 0.0524 MDMin: 27 16:57:12 -1727.235679 0.0396 MDMin: 28 16:57:13 -1727.235687 0.0401 MDMin: 29 16:57:14 -1727.235701 0.0421 MDMin: 30 16:57:14 -1727.235714 0.0479 MDMin: 31 16:57:15 -1727.235719 0.0598 MDMin: 32 16:57:16 -1727.235714 0.0780 MDMin: 33 16:57:16 -1727.235702 0.0990 MDMin: 34 16:57:18 -1727.235687 0.1147 MDMin: 35 16:57:19 -1727.235679 0.1180 MDMin: 36 16:57:20 -1727.235677 0.1184 MDMin: 37 16:57:21 -1727.235670 0.1174 MDMin: 38 16:57:22 -1727.235663 0.1142 MDMin: 39 16:57:23 -1727.235657 0.1186 MDMin: 40 16:57:24 -1727.235650 0.1330 MDMin: 41 16:57:25 -1727.235642 0.1503 MDMin: 42 16:57:25 -1727.235635 0.1677 MDMin: 43 16:57:26 -1727.235628 0.1828 MDMin: 44 16:57:27 -1727.235621 0.1971 MDMin: 45 16:57:29 -1727.235614 0.2109 MDMin: 46 16:57:29 -1727.235605 0.2213 MDMin: 47 16:57:30 -1727.235598 0.2258 MDMin: 48 16:57:31 -1727.235592 0.2247 MDMin: 49 16:57:32 -1727.235584 0.2177 MDMin: 50 16:57:33 -1727.235577 0.2035 MDMin: 51 16:57:34 -1727.235569 0.1851 MDMin: 52 16:57:36 -1727.235563 0.1672 MDMin: 53 16:57:36 -1727.235557 0.1480 MDMin: 54 16:57:37 -1727.235549 0.1272 MDMin: 55 16:57:38 -1727.235511 0.0635 MDMin: 56 16:57:39 -1727.235421 0.0605 MDMin: 57 16:57:40 -1727.235220 0.0539 MDMin: 58 16:57:40 -1727.234907 0.0445 MDMin: 59 16:57:41 -1727.234505 0.0370 MDMin: 60 16:57:42 -1727.234132 0.0454 MDMin: 61 16:57:42 -1727.234054 0.0482 MDMin: 62 16:57:43 -1727.233985 0.0509 MDMin: 63 16:57:44 -1727.233854 0.0564 MDMin: 64 16:57:44 -1727.233680 0.0648 MDMin: 65 16:57:45 -1727.233501 0.0750 MDMin: 66 16:57:46 -1727.233389 0.0822 MDMin: 67 16:57:47 -1727.233353 0.0845 MDMin: 68 16:57:47 -1727.233288 0.0882 MDMin: 69 16:57:48 -1727.233203 0.1075 MDMin: 70 16:57:49 -1727.233117 0.1385 MDMin: 71 16:57:50 -1727.233061 0.1663 MDMin: 72 16:57:51 -1727.233041 0.1787 MDMin: 73 16:57:51 -1727.233015 0.1951 MDMin: 74 16:57:52 -1727.232984 0.2159 MDMin: 75 16:57:53 -1727.232955 0.2307 MDMin: 76 16:57:54 -1727.232940 0.2327 MDMin: 77 16:57:54 -1727.232933 0.2301 MDMin: 78 16:57:56 -1727.232923 0.2192 MDMin: 79 16:57:56 -1727.232914 0.1901 MDMin: 80 16:57:58 -1727.232912 0.1541 MDMin: 81 16:57:59 -1727.232912 0.1427 MDMin: 82 16:57:59 -1727.232914 0.1221 MDMin: 83 16:58:00 -1727.232922 0.0920 MDMin: 84 16:58:01 -1727.232936 0.0661 MDMin: 85 16:58:02 -1727.232942 0.0601 MDMin: 86 16:58:03 -1727.232950 0.0533 MDMin: 87 16:58:04 -1727.232965 0.0429 MDMin: 88 16:58:04 -1727.232989 0.0320 MDMin: 89 16:58:05 -1727.233006 0.0269 MDMin: 90 16:58:06 -1727.233013 0.0253 MDMin: 91 16:58:07 -1727.233032 0.0261 MDMin: 92 16:58:08 -1727.233062 0.0272 MDMin: 93 16:58:09 -1727.233092 0.0279 MDMin: 94 16:58:09 -1727.233048 0.1378 MDMin: 95 16:58:10 -1727.233011 0.1381 MDMin: 96 16:58:10 -1727.232947 0.1357 MDMin: 97 16:58:11 -1727.232879 0.1251 MDMin: 98 16:58:12 -1727.232836 0.0980 MDMin: 99 16:58:14 -1727.232858 0.0615 MDMin: 100 16:58:15 -1727.232872 0.0559 MDMin: 101 16:58:15 -1727.232878 0.0538 MDMin: 102 16:58:16 -1727.232903 0.0469 MDMin: 103 16:58:17 -1727.232941 0.0394 MDMin: 104 16:58:17 -1727.232976 0.0343 MDMin: 105 16:58:18 -1727.233002 0.0312 MDMin: 106 16:58:18 -1727.233043 0.0279 MDMin: 107 16:58:19 -1727.233104 0.0286 MDMin: 108 16:58:20 -1727.233164 0.0291 MDMin: 109 16:58:21 -1727.233198 0.0294 MDMin: 110 16:58:22 -1727.233245 0.0297 MDMin: 111 16:58:23 -1727.233317 0.0301 MDMin: 112 16:58:24 -1727.233396 0.0306 MDMin: 113 16:58:24 -1727.233445 0.0308 MDMin: 114 16:58:24 -1727.233487 0.0310 MDMin: 115 16:58:25 -1727.233553 0.0313 MDMin: 116 16:58:26 -1727.233641 0.0317 MDMin: 117 16:58:27 -1727.233719 0.0320 MDMin: 118 16:58:28 -1727.233763 0.0322 MDMin: 119 16:58:29 -1727.233819 0.0324 MDMin: 120 16:58:30 -1727.233900 0.0327 MDMin: 121 16:58:31 -1727.233988 0.0331 MDMin: 122 16:58:32 -1727.234047 0.0334 MDMin: 123 16:58:33 -1727.234092 0.0336 MDMin: 124 16:58:33 -1727.234159 0.0339 MDMin: 125 16:58:34 -1727.234247 0.0344 MDMin: 126 16:58:35 -1727.234328 0.0349 MDMin: 127 16:58:35 -1727.234376 0.0352 MDMin: 128 16:58:36 -1727.234427 0.0355 MDMin: 129 16:58:37 -1727.234500 0.0361 MDMin: 130 16:58:37 -1727.234583 0.0368 MDMin: 131 16:58:38 -1727.234646 0.0374 MDMin: 132 16:58:39 -1727.234690 0.0378 MDMin: 133 16:58:40 -1727.234748 0.0385 MDMin: 134 16:58:40 -1727.234824 0.0394 MDMin: 135 16:58:41 -1727.234897 0.0405 MDMin: 136 16:58:42 -1727.234947 0.0413 MDMin: 137 16:58:42 -1727.234993 0.0422 MDMin: 138 16:58:44 -1727.235054 0.0434 MDMin: 139 16:58:44 -1727.235124 0.0450 MDMin: 140 16:58:45 -1727.235185 0.0466 MDMin: 141 16:58:46 -1727.235229 0.0479 MDMin: 142 16:58:47 -1727.235277 0.0495 MDMin: 143 16:58:48 -1727.235338 0.0518 MDMin: 144 16:58:49 -1727.235400 0.0546 MDMin: 145 16:58:49 -1727.235450 0.0572 MDMin: 146 16:58:50 -1727.235491 0.0596 MDMin: 147 16:58:51 -1727.235540 0.0629 MDMin: 148 16:58:52 -1727.235598 0.0674 MDMin: 149 16:58:52 -1727.235651 0.0723 MDMin: 150 16:58:53 -1727.235694 0.0770 MDMin: 151 16:58:54 -1727.235735 0.0823 MDMin: 152 16:58:55 -1727.235783 0.0891 MDMin: 153 16:58:56 -1727.235834 0.0974 MDMin: 154 16:58:56 -1727.235880 0.1058 MDMin: 155 16:58:57 -1727.235918 0.1137 MDMin: 156 16:58:57 -1727.235958 0.1226 MDMin: 157 16:58:58 -1727.236003 0.1330 MDMin: 158 16:58:58 -1727.236048 0.1437 MDMin: 159 16:58:59 -1727.236087 0.1529 MDMin: 160 16:59:00 -1727.236123 0.1606 MDMin: 161 16:59:01 -1727.236161 0.1673 MDMin: 162 16:59:02 -1727.236201 0.1717 MDMin: 163 16:59:02 -1727.236239 0.1726 MDMin: 164 16:59:03 -1727.236273 0.1702 MDMin: 165 16:59:03 -1727.236306 0.1647 MDMin: 166 16:59:04 -1727.236341 0.1551 MDMin: 167 16:59:05 -1727.236377 0.1425 MDMin: 168 16:59:06 -1727.236408 0.1300 MDMin: 169 16:59:07 -1727.236437 0.1182 MDMin: 170 16:59:09 -1727.236468 0.1053 MDMin: 171 16:59:09 -1727.236501 0.0921 MDMin: 172 16:59:11 -1727.236531 0.0810 MDMin: 173 16:59:11 -1727.236557 0.0720 MDMin: 174 16:59:12 -1727.236585 0.0631 MDMin: 175 16:59:12 -1727.236615 0.0542 MDMin: 176 16:59:13 -1727.236644 0.0467 MDMin: 177 16:59:13 -1727.236667 0.0412 MDMin: 178 16:59:14 -1727.236691 0.0360 MDMin: 179 16:59:15 -1727.236719 0.0307 MDMin: 180 16:59:16 -1727.236746 0.0300 MDMin: 181 16:59:17 -1727.236768 0.0302 MDMin: 182 16:59:17 -1727.236789 0.0304 MDMin: 183 16:59:17 -1727.236814 0.0305 MDMin: 184 16:59:18 -1727.236840 0.0305 MDMin: 185 16:59:19 -1727.236860 0.0305 MDMin: 186 16:59:20 -1727.236878 0.0304 MDMin: 187 16:59:21 -1727.236900 0.0303 MDMin: 188 16:59:22 -1727.236924 0.0302 MDMin: 189 16:59:23 -1727.236944 0.0300 MDMin: 190 16:59:23 -1727.236959 0.0299 MDMin: 191 16:59:24 -1727.236978 0.0297 MDMin: 192 16:59:25 -1727.237002 0.0295 MDMin: 193 16:59:25 -1727.237022 0.0292 MDMin: 194 16:59:26 -1727.237035 0.0291 MDMin: 195 16:59:26 -1727.237051 0.0289 MDMin: 196 16:59:27 -1727.237073 0.0286 MDMin: 197 16:59:28 -1727.237094 0.0283 MDMin: 198 16:59:29 -1727.237105 0.0282 MDMin: 199 16:59:29 -1727.237118 0.0280 MDMin: 200 16:59:30 -1727.237136 0.0278 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1727.324079 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7215959792376907 Migration Energy: 0.5496995078840428 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:59:33 -2746.299661 0.6930 MDMin: 1 16:59:34 -2746.358565 0.5302 MDMin: 2 16:59:35 -2746.457753 0.3107 MDMin: 3 16:59:36 -2746.509007 0.1629 MDMin: 4 16:59:37 -2746.523751 0.1105 MDMin: 5 16:59:38 -2746.526245 0.1083 MDMin: 6 16:59:39 -2746.528984 0.0985 MDMin: 7 16:59:39 -2746.530169 0.0918 MDMin: 8 16:59:40 -2746.531026 0.0782 MDMin: 9 16:59:40 -2746.531768 0.0683 MDMin: 10 16:59:41 -2746.532153 0.0618 MDMin: 11 16:59:42 -2746.532402 0.0650 MDMin: 12 16:59:43 -2746.532598 0.0553 MDMin: 13 16:59:43 -2746.532854 0.0494 MDMin: 14 16:59:44 -2746.533117 0.0417 MDMin: 15 16:59:45 -2746.533264 0.0519 MDMin: 16 16:59:46 -2746.533318 0.0452 MDMin: 17 16:59:46 -2746.533428 0.0455 MDMin: 18 16:59:47 -2746.533561 0.0466 MDMin: 19 16:59:48 -2746.533634 0.0519 MDMin: 20 16:59:48 -2746.533682 0.0417 MDMin: 21 16:59:49 -2746.533717 0.0527 MDMin: 22 16:59:50 -2746.533747 0.0392 MDMin: 23 16:59:50 -2746.533777 0.0381 MDMin: 24 16:59:51 -2746.533820 0.0526 MDMin: 25 16:59:51 -2746.533837 0.0398 MDMin: 26 16:59:52 -2746.533853 0.0400 MDMin: 27 16:59:52 -2746.533880 0.0414 MDMin: 28 16:59:53 -2746.533912 0.0465 MDMin: 29 16:59:54 -2746.533936 0.0577 MDMin: 30 16:59:55 -2746.533948 0.0755 MDMin: 31 16:59:55 -2746.533941 0.0637 MDMin: 32 16:59:56 -2746.533941 0.0614 MDMin: 33 16:59:57 -2746.533938 0.0538 MDMin: 34 16:59:57 -2746.533928 0.0385 MDMin: 35 16:59:58 -2746.533916 0.0412 MDMin: 36 16:59:59 -2746.533913 0.0425 MDMin: 37 17:00:00 -2746.533904 0.0465 MDMin: 38 17:00:00 -2746.533893 0.0520 MDMin: 39 17:00:01 -2746.533886 0.0562 MDMin: 40 17:00:02 -2746.533880 0.0598 MDMin: 41 17:00:03 -2746.533869 0.0680 MDMin: 42 17:00:03 -2746.533866 0.0620 MDMin: 43 17:00:04 -2746.533856 0.0557 MDMin: 44 17:00:04 -2746.533834 0.0584 MDMin: 45 17:00:04 -2746.533801 0.0671 MDMin: 46 17:00:05 -2746.533784 0.0730 MDMin: 47 17:00:05 -2746.533779 0.0746 MDMin: 48 17:00:06 -2746.533763 0.0792 MDMin: 49 17:00:06 -2746.533748 0.0825 MDMin: 50 17:00:07 -2746.533734 0.0842 MDMin: 51 17:00:08 -2746.533722 0.0848 MDMin: 52 17:00:08 -2746.533707 0.0840 MDMin: 53 17:00:10 -2746.533691 0.0941 MDMin: 54 17:00:10 -2746.533677 0.1069 MDMin: 55 17:00:11 -2746.533663 0.1192 MDMin: 56 17:00:12 -2746.533650 0.1327 MDMin: 57 17:00:13 -2746.533635 0.1484 MDMin: 58 17:00:13 -2746.533620 0.1645 MDMin: 59 17:00:14 -2746.533606 0.1787 MDMin: 60 17:00:14 -2746.533593 0.1909 MDMin: 61 17:00:15 -2746.533579 0.2012 MDMin: 62 17:00:15 -2746.533564 0.2079 MDMin: 63 17:00:16 -2746.533550 0.2088 MDMin: 64 17:00:16 -2746.533538 0.2045 MDMin: 65 17:00:17 -2746.533526 0.1953 MDMin: 66 17:00:18 -2746.533512 0.1804 MDMin: 67 17:00:18 -2746.533499 0.1620 MDMin: 68 17:00:19 -2746.533487 0.1446 MDMin: 69 17:00:20 -2746.533475 0.1283 MDMin: 70 17:00:21 -2746.533463 0.1111 MDMin: 71 17:00:21 -2746.533449 0.0949 MDMin: 72 17:00:22 -2746.533343 0.0415 MDMin: 73 17:00:23 -2746.533245 0.0394 MDMin: 74 17:00:23 -2746.533050 0.0349 MDMin: 75 17:00:24 -2746.532764 0.0329 MDMin: 76 17:00:24 -2746.532464 0.0352 MDMin: 77 17:00:25 -2746.532358 0.0372 MDMin: 78 17:00:26 -2746.532304 0.0384 MDMin: 79 17:00:26 -2746.532172 0.0415 MDMin: 80 17:00:27 -2746.531989 0.0465 MDMin: 81 17:00:27 -2746.531800 0.0528 MDMin: 82 17:00:28 -2746.531700 0.0569 MDMin: 83 17:00:29 -2746.531666 0.0583 MDMin: 84 17:00:29 -2746.531587 0.0615 MDMin: 85 17:00:30 -2746.531487 0.0650 MDMin: 86 17:00:30 -2746.531393 0.0776 MDMin: 87 17:00:31 -2746.531343 0.0923 MDMin: 88 17:00:31 -2746.531325 0.0993 MDMin: 89 17:00:32 -2746.531293 0.1141 MDMin: 90 17:00:33 -2746.531255 0.1379 MDMin: 91 17:00:33 -2746.531223 0.1687 MDMin: 92 17:00:34 -2746.531207 0.1946 MDMin: 93 17:00:34 -2746.531204 0.2035 MDMin: 94 17:00:35 -2746.531203 0.2092 MDMin: 95 17:00:35 -2746.531204 0.2132 MDMin: 96 17:00:36 -2746.531211 0.2042 MDMin: 97 17:00:37 -2746.531224 0.1806 MDMin: 98 17:00:37 -2746.531231 0.1695 MDMin: 99 17:00:38 -2746.531242 0.1516 MDMin: 100 17:00:38 -2746.531262 0.1227 MDMin: 101 17:00:39 -2746.531289 0.0944 MDMin: 102 17:00:39 -2746.531301 0.0851 MDMin: 103 17:00:40 -2746.531315 0.0759 MDMin: 104 17:00:41 -2746.531341 0.0616 MDMin: 105 17:00:41 -2746.531378 0.0461 MDMin: 106 17:00:42 -2746.531403 0.0384 MDMin: 107 17:00:42 -2746.531414 0.0358 MDMin: 108 17:00:43 -2746.531443 0.0296 MDMin: 109 17:00:44 -2746.531490 0.0256 MDMin: 110 17:00:44 -2746.531300 0.1393 MDMin: 111 17:00:44 -2746.531269 0.1378 MDMin: 112 17:00:45 -2746.531213 0.1324 MDMin: 113 17:00:46 -2746.531149 0.1194 MDMin: 114 17:00:46 -2746.531108 0.0960 MDMin: 115 17:00:47 -2746.531106 0.0814 MDMin: 116 17:00:48 -2746.531108 0.0788 MDMin: 117 17:00:49 -2746.531121 0.0682 MDMin: 118 17:00:49 -2746.531127 0.0651 MDMin: 119 17:00:50 -2746.531151 0.0557 MDMin: 120 17:00:50 -2746.531190 0.0456 MDMin: 121 17:00:51 -2746.531220 0.0401 MDMin: 122 17:00:51 -2746.531243 0.0368 MDMin: 123 17:00:51 -2746.531287 0.0314 MDMin: 124 17:00:52 -2746.531361 0.0280 MDMin: 125 17:00:52 -2746.531441 0.0287 MDMin: 126 17:00:53 -2746.531473 0.0289 MDMin: 127 17:00:53 -2746.531522 0.0292 MDMin: 128 17:00:54 -2746.531602 0.0297 MDMin: 129 17:00:54 -2746.531700 0.0302 MDMin: 130 17:00:55 -2746.531761 0.0305 MDMin: 131 17:00:55 -2746.531796 0.0306 MDMin: 132 17:00:56 -2746.531866 0.0309 MDMin: 133 17:00:56 -2746.531976 0.0314 MDMin: 134 17:00:57 -2746.532112 0.0320 MDMin: 135 17:00:58 -2746.532193 0.0323 MDMin: 136 17:00:58 -2746.532220 0.0324 MDMin: 137 17:00:59 -2746.532298 0.0328 MDMin: 138 17:00:59 -2746.532402 0.0333 MDMin: 139 17:01:00 -2746.532497 0.0338 MDMin: 140 17:01:00 -2746.532544 0.0340 MDMin: 141 17:01:01 -2746.532600 0.0344 MDMin: 142 17:01:01 -2746.532683 0.0349 MDMin: 143 17:01:02 -2746.532779 0.0356 MDMin: 144 17:01:02 -2746.532849 0.0362 MDMin: 145 17:01:03 -2746.532893 0.0366 MDMin: 146 17:01:03 -2746.532957 0.0372 MDMin: 147 17:01:04 -2746.533045 0.0381 MDMin: 148 17:01:04 -2746.533133 0.0392 MDMin: 149 17:01:05 -2746.533186 0.0400 MDMin: 150 17:01:05 -2746.533231 0.0407 MDMin: 151 17:01:06 -2746.533298 0.0418 MDMin: 152 17:01:06 -2746.533381 0.0434 MDMin: 153 17:01:07 -2746.533454 0.0450 MDMin: 154 17:01:07 -2746.533499 0.0462 MDMin: 155 17:01:07 -2746.533548 0.0476 MDMin: 156 17:01:08 -2746.533614 0.0497 MDMin: 157 17:01:08 -2746.533687 0.0523 MDMin: 158 17:01:09 -2746.533745 0.0548 MDMin: 159 17:01:09 -2746.533787 0.0569 MDMin: 160 17:01:09 -2746.533838 0.0598 MDMin: 161 17:01:10 -2746.533901 0.0638 MDMin: 162 17:01:10 -2746.533964 0.0686 MDMin: 163 17:01:11 -2746.534011 0.0730 MDMin: 164 17:01:11 -2746.534052 0.0774 MDMin: 165 17:01:12 -2746.534102 0.0834 MDMin: 166 17:01:12 -2746.534160 0.0913 MDMin: 167 17:01:12 -2746.534213 0.0995 MDMin: 168 17:01:13 -2746.534254 0.1068 MDMin: 169 17:01:13 -2746.534295 0.1147 MDMin: 170 17:01:14 -2746.534342 0.1244 MDMin: 171 17:01:14 -2746.534393 0.1351 MDMin: 172 17:01:15 -2746.534437 0.1445 MDMin: 173 17:01:15 -2746.534474 0.1521 MDMin: 174 17:01:16 -2746.534514 0.1590 MDMin: 175 17:01:16 -2746.534557 0.1646 MDMin: 176 17:01:16 -2746.534601 0.1671 MDMin: 177 17:01:17 -2746.534637 0.1662 MDMin: 178 17:01:17 -2746.534671 0.1626 MDMin: 179 17:01:17 -2746.534708 0.1554 MDMin: 180 17:01:17 -2746.534748 0.1442 MDMin: 181 17:01:18 -2746.534783 0.1322 MDMin: 182 17:01:19 -2746.534814 0.1214 MDMin: 183 17:01:19 -2746.534846 0.1096 MDMin: 184 17:01:20 -2746.534881 0.0965 MDMin: 185 17:01:20 -2746.534916 0.0847 MDMin: 186 17:01:21 -2746.534944 0.0757 MDMin: 187 17:01:21 -2746.534971 0.0674 MDMin: 188 17:01:21 -2746.535003 0.0584 MDMin: 189 17:01:22 -2746.535036 0.0501 MDMin: 190 17:01:22 -2746.535063 0.0442 MDMin: 191 17:01:23 -2746.535086 0.0393 MDMin: 192 17:01:23 -2746.535115 0.0340 MDMin: 193 17:01:24 -2746.535145 0.0292 MDMin: 194 17:01:24 -2746.535171 0.0295 MDMin: 195 17:01:24 -2746.535192 0.0297 MDMin: 196 17:01:24 -2746.535216 0.0299 MDMin: 197 17:01:24 -2746.535245 0.0300 MDMin: 198 17:01:25 -2746.535270 0.0301 MDMin: 199 17:01:25 -2746.535288 0.0301 MDMin: 200 17:01:25 -2746.535309 0.0300 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2746.622127 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7214153296190489 Migration Energy: 0.5493375065329928 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5503235867701051, 1.7219964341612695] [6, 0.5496995078840428, 1.7215959792376907] [7, 0.5493375065329928, 1.7214153296190489] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5503235867701051, 0.5496995078840428] Fitting Results: (array([0.54884226, 0.18516626]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.5496995078840428, 0.5493375065329928] Fitting Results: (array([0.54872182, 0.21118076]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.5503235867701051, 0.5496995078840428, 0.5493375065329928] Fitting Results: (array([0.54878826, 0.19271733]), array([5.62610069e-10]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7219964341612695, 1.7215959792376907] Fitting Results: (array([1.7210459, 0.1188163]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.7215959792376907, 1.7214153296190489] Fitting Results: (array([1.72110808, 0.10538558]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.7219964341612695, 1.7215959792376907, 1.7214153296190489] Fitting Results: (array([1.72107378, 0.11491784]), array([1.49959826e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5487218191957742, 6.644564528079933e-05] Vacancy Formation Energy: [1.7211080830235643, 3.430443236851488e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.5487218191957742 "source-unit" "eV" "source-std-uncert-value" 6.644564528079933e-05 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.7211080830235643 "source-unit" "eV" "source-std-uncert-value" 3.430443236851488e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.025964613048117 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553125262260437 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } ]