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_Mendelev_Srolovitz_AlFe__MO_577453891941_004 bcc [2.85531252623] 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 04:07:10 -996.638808 0.6921 MDMin: 1 04:07:11 -996.697432 0.5292 MDMin: 2 04:07:11 -996.796189 0.3105 MDMin: 3 04:07:11 -996.847340 0.1629 MDMin: 4 04:07:11 -996.862230 0.1106 MDMin: 5 04:07:11 -996.864786 0.1084 MDMin: 6 04:07:11 -996.867422 0.0984 MDMin: 7 04:07:11 -996.868443 0.0923 MDMin: 8 04:07:11 -996.869269 0.0786 MDMin: 9 04:07:12 -996.869947 0.0685 MDMin: 10 04:07:12 -996.870225 0.0680 MDMin: 11 04:07:12 -996.870393 0.0602 MDMin: 12 04:07:12 -996.870601 0.0606 MDMin: 13 04:07:12 -996.870763 0.0525 MDMin: 14 04:07:12 -996.870922 0.0469 MDMin: 15 04:07:12 -996.871047 0.0499 MDMin: 16 04:07:12 -996.871106 0.0467 MDMin: 17 04:07:12 -996.871157 0.0443 MDMin: 18 04:07:13 -996.871199 0.0429 MDMin: 19 04:07:13 -996.871248 0.0413 MDMin: 20 04:07:13 -996.871269 0.0401 MDMin: 21 04:07:13 -996.871291 0.0460 MDMin: 22 04:07:13 -996.871301 0.0455 MDMin: 23 04:07:13 -996.871313 0.0425 MDMin: 24 04:07:13 -996.871318 0.0423 MDMin: 25 04:07:13 -996.871332 0.0419 MDMin: 26 04:07:13 -996.871338 0.0473 MDMin: 27 04:07:14 -996.871343 0.0469 MDMin: 28 04:07:14 -996.871342 0.0498 MDMin: 29 04:07:14 -996.871342 0.0500 MDMin: 30 04:07:14 -996.871343 0.0511 MDMin: 31 04:07:14 -996.871339 0.0558 MDMin: 32 04:07:14 -996.871327 0.0669 MDMin: 33 04:07:14 -996.871309 0.0834 MDMin: 34 04:07:14 -996.871289 0.1021 MDMin: 35 04:07:15 -996.871267 0.1155 MDMin: 36 04:07:15 -996.871251 0.1177 MDMin: 37 04:07:15 -996.871247 0.1167 MDMin: 38 04:07:15 -996.871240 0.1205 MDMin: 39 04:07:15 -996.871230 0.1398 MDMin: 40 04:07:15 -996.871220 0.1600 MDMin: 41 04:07:15 -996.871213 0.1749 MDMin: 42 04:07:15 -996.871207 0.1885 MDMin: 43 04:07:16 -996.871199 0.2046 MDMin: 44 04:07:16 -996.871189 0.2195 MDMin: 45 04:07:16 -996.871181 0.2271 MDMin: 46 04:07:16 -996.871174 0.2283 MDMin: 47 04:07:16 -996.871167 0.2245 MDMin: 48 04:07:16 -996.871159 0.2119 MDMin: 49 04:07:16 -996.871150 0.1920 MDMin: 50 04:07:16 -996.871144 0.1752 MDMin: 51 04:07:17 -996.871138 0.1579 MDMin: 52 04:07:17 -996.871131 0.1348 MDMin: 53 04:07:17 -996.871122 0.1116 MDMin: 54 04:07:17 -996.871044 0.0655 MDMin: 55 04:07:17 -996.870958 0.0628 MDMin: 56 04:07:17 -996.870751 0.0562 MDMin: 57 04:07:17 -996.870432 0.0466 MDMin: 58 04:07:17 -996.870038 0.0371 MDMin: 59 04:07:18 -996.869800 0.0419 MDMin: 60 04:07:18 -996.869758 0.0430 MDMin: 61 04:07:18 -996.869607 0.0470 MDMin: 62 04:07:18 -996.869523 0.0498 MDMin: 63 04:07:18 -996.869407 0.0540 MDMin: 64 04:07:18 -996.869259 0.0603 MDMin: 65 04:07:18 -996.869123 0.0673 MDMin: 66 04:07:18 -996.869042 0.0724 MDMin: 67 04:07:19 -996.868980 0.0766 MDMin: 68 04:07:19 -996.868901 0.0822 MDMin: 69 04:07:19 -996.868812 0.0886 MDMin: 70 04:07:19 -996.868738 0.1070 MDMin: 71 04:07:19 -996.868691 0.1232 MDMin: 72 04:07:19 -996.868652 0.1398 MDMin: 73 04:07:19 -996.868607 0.1619 MDMin: 74 04:07:19 -996.868562 0.1876 MDMin: 75 04:07:20 -996.868527 0.2095 MDMin: 76 04:07:20 -996.868505 0.2237 MDMin: 77 04:07:20 -996.868485 0.2339 MDMin: 78 04:07:20 -996.868465 0.2387 MDMin: 79 04:07:20 -996.868448 0.2330 MDMin: 80 04:07:20 -996.868438 0.2206 MDMin: 81 04:07:20 -996.868431 0.2058 MDMin: 82 04:07:20 -996.868426 0.1834 MDMin: 83 04:07:21 -996.868423 0.1540 MDMin: 84 04:07:21 -996.868423 0.1319 MDMin: 85 04:07:21 -996.868425 0.1180 MDMin: 86 04:07:21 -996.868429 0.1000 MDMin: 87 04:07:21 -996.868437 0.0796 MDMin: 88 04:07:21 -996.868447 0.0659 MDMin: 89 04:07:21 -996.868453 0.0598 MDMin: 90 04:07:21 -996.868464 0.0506 MDMin: 91 04:07:21 -996.868484 0.0391 MDMin: 92 04:07:22 -996.868507 0.0305 MDMin: 93 04:07:22 -996.868517 0.0278 MDMin: 94 04:07:22 -996.868533 0.0255 MDMin: 95 04:07:22 -996.868558 0.0265 MDMin: 96 04:07:22 -996.868590 0.0274 MDMin: 97 04:07:22 -996.868607 0.0277 MDMin: 98 04:07:22 -996.868571 0.1444 MDMin: 99 04:07:22 -996.868533 0.1437 MDMin: 100 04:07:22 -996.868471 0.1386 MDMin: 101 04:07:22 -996.868403 0.1230 MDMin: 102 04:07:23 -996.868360 0.0917 MDMin: 103 04:07:23 -996.868379 0.0577 MDMin: 104 04:07:23 -996.868386 0.0546 MDMin: 105 04:07:23 -996.868420 0.0434 MDMin: 106 04:07:23 -996.868438 0.0399 MDMin: 107 04:07:23 -996.868463 0.0356 MDMin: 108 04:07:23 -996.868509 0.0294 MDMin: 109 04:07:23 -996.868573 0.0280 MDMin: 110 04:07:23 -996.868614 0.0283 MDMin: 111 04:07:24 -996.868639 0.0285 MDMin: 112 04:07:24 -996.868693 0.0289 MDMin: 113 04:07:24 -996.868783 0.0294 MDMin: 114 04:07:24 -996.868908 0.0299 MDMin: 115 04:07:24 -996.868997 0.0302 MDMin: 116 04:07:24 -996.869019 0.0303 MDMin: 117 04:07:24 -996.869090 0.0305 MDMin: 118 04:07:24 -996.869158 0.0307 MDMin: 119 04:07:24 -996.869212 0.0308 MDMin: 120 04:07:25 -996.869268 0.0309 MDMin: 121 04:07:25 -996.869338 0.0311 MDMin: 122 04:07:25 -996.869413 0.0313 MDMin: 123 04:07:25 -996.869476 0.0314 MDMin: 124 04:07:25 -996.869530 0.0315 MDMin: 125 04:07:25 -996.869593 0.0317 MDMin: 126 04:07:25 -996.869668 0.0319 MDMin: 127 04:07:25 -996.869739 0.0321 MDMin: 128 04:07:26 -996.869795 0.0323 MDMin: 129 04:07:26 -996.869852 0.0325 MDMin: 130 04:07:26 -996.869920 0.0328 MDMin: 131 04:07:26 -996.869993 0.0331 MDMin: 132 04:07:26 -996.870055 0.0334 MDMin: 133 04:07:26 -996.870108 0.0337 MDMin: 134 04:07:26 -996.870168 0.0340 MDMin: 135 04:07:26 -996.870237 0.0345 MDMin: 136 04:07:27 -996.870303 0.0350 MDMin: 137 04:07:27 -996.870358 0.0355 MDMin: 138 04:07:27 -996.870411 0.0360 MDMin: 139 04:07:27 -996.870472 0.0367 MDMin: 140 04:07:27 -996.870537 0.0375 MDMin: 141 04:07:27 -996.870595 0.0383 MDMin: 142 04:07:27 -996.870645 0.0391 MDMin: 143 04:07:27 -996.870698 0.0401 MDMin: 144 04:07:27 -996.870758 0.0414 MDMin: 145 04:07:28 -996.870816 0.0428 MDMin: 146 04:07:28 -996.870867 0.0442 MDMin: 147 04:07:28 -996.870915 0.0457 MDMin: 148 04:07:28 -996.870967 0.0475 MDMin: 149 04:07:28 -996.871023 0.0498 MDMin: 150 04:07:28 -996.871074 0.0523 MDMin: 151 04:07:28 -996.871120 0.0548 MDMin: 152 04:07:28 -996.871166 0.0578 MDMin: 153 04:07:28 -996.871216 0.0614 MDMin: 154 04:07:28 -996.871266 0.0658 MDMin: 155 04:07:29 -996.871312 0.0706 MDMin: 156 04:07:29 -996.871354 0.0757 MDMin: 157 04:07:29 -996.871397 0.0818 MDMin: 158 04:07:29 -996.871443 0.0891 MDMin: 159 04:07:29 -996.871488 0.0974 MDMin: 160 04:07:29 -996.871529 0.1060 MDMin: 161 04:07:29 -996.871569 0.1151 MDMin: 162 04:07:30 -996.871609 0.1254 MDMin: 163 04:07:30 -996.871650 0.1366 MDMin: 164 04:07:30 -996.871690 0.1477 MDMin: 165 04:07:30 -996.871727 0.1578 MDMin: 166 04:07:30 -996.871763 0.1667 MDMin: 167 04:07:30 -996.871800 0.1739 MDMin: 168 04:07:30 -996.871836 0.1780 MDMin: 169 04:07:30 -996.871871 0.1783 MDMin: 170 04:07:30 -996.871903 0.1746 MDMin: 171 04:07:30 -996.871935 0.1670 MDMin: 172 04:07:31 -996.871968 0.1554 MDMin: 173 04:07:31 -996.872000 0.1414 MDMin: 174 04:07:31 -996.872029 0.1274 MDMin: 175 04:07:31 -996.872058 0.1136 MDMin: 176 04:07:31 -996.872087 0.0996 MDMin: 177 04:07:31 -996.872116 0.0865 MDMin: 178 04:07:31 -996.872143 0.0753 MDMin: 179 04:07:31 -996.872169 0.0655 MDMin: 180 04:07:31 -996.872196 0.0564 MDMin: 181 04:07:32 -996.872222 0.0480 MDMin: 182 04:07:32 -996.872247 0.0412 MDMin: 183 04:07:32 -996.872270 0.0356 MDMin: 184 04:07:32 -996.872294 0.0304 MDMin: 185 04:07:32 -996.872318 0.0305 MDMin: 186 04:07:32 -996.872341 0.0307 MDMin: 187 04:07:32 -996.872362 0.0308 MDMin: 188 04:07:32 -996.872383 0.0309 MDMin: 189 04:07:32 -996.872405 0.0309 MDMin: 190 04:07:33 -996.872427 0.0308 MDMin: 191 04:07:33 -996.872445 0.0307 MDMin: 192 04:07:33 -996.872464 0.0306 MDMin: 193 04:07:33 -996.872484 0.0304 MDMin: 194 04:07:33 -996.872504 0.0302 MDMin: 195 04:07:33 -996.872521 0.0300 MDMin: 196 04:07:33 -996.872537 0.0298 MDMin: 197 04:07:33 -996.872555 0.0296 MDMin: 198 04:07:33 -996.872574 0.0293 MDMin: 199 04:07:34 -996.872589 0.0291 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 996.960280 Iterations: 15 Function evaluations: 30 Formation Energy: 1.72198764178 Migration Energy: 0.550327037203 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 04:07:37 -1727.002103 0.6935 MDMin: 1 04:07:37 -1727.060950 0.5301 MDMin: 2 04:07:37 -1727.160030 0.3104 MDMin: 3 04:07:37 -1727.211143 0.1628 MDMin: 4 04:07:38 -1727.225893 0.1104 MDMin: 5 04:07:38 -1727.228387 0.1082 MDMin: 6 04:07:38 -1727.231116 0.0985 MDMin: 7 04:07:38 -1727.232257 0.0917 MDMin: 8 04:07:38 -1727.233124 0.0782 MDMin: 9 04:07:39 -1727.233839 0.0685 MDMin: 10 04:07:39 -1727.234194 0.0680 MDMin: 11 04:07:39 -1727.234367 0.0603 MDMin: 12 04:07:39 -1727.234642 0.0543 MDMin: 13 04:07:39 -1727.234928 0.0565 MDMin: 14 04:07:40 -1727.235061 0.0460 MDMin: 15 04:07:40 -1727.235150 0.0435 MDMin: 16 04:07:40 -1727.235290 0.0488 MDMin: 17 04:07:40 -1727.235358 0.0463 MDMin: 18 04:07:40 -1727.235430 0.0452 MDMin: 19 04:07:41 -1727.235516 0.0435 MDMin: 20 04:07:41 -1727.235556 0.0483 MDMin: 21 04:07:41 -1727.235576 0.0403 MDMin: 22 04:07:41 -1727.235602 0.0498 MDMin: 23 04:07:41 -1727.235615 0.0400 MDMin: 24 04:07:42 -1727.235634 0.0393 MDMin: 25 04:07:42 -1727.235660 0.0508 MDMin: 26 04:07:42 -1727.235670 0.0404 MDMin: 27 04:07:42 -1727.235678 0.0503 MDMin: 28 04:07:42 -1727.235683 0.0430 MDMin: 29 04:07:42 -1727.235689 0.0433 MDMin: 30 04:07:43 -1727.235701 0.0446 MDMin: 31 04:07:43 -1727.235712 0.0497 MDMin: 32 04:07:43 -1727.235715 0.0610 MDMin: 33 04:07:43 -1727.235710 0.0785 MDMin: 34 04:07:43 -1727.235698 0.0988 MDMin: 35 04:07:44 -1727.235681 0.1141 MDMin: 36 04:07:44 -1727.235669 0.1170 MDMin: 37 04:07:44 -1727.235666 0.1165 MDMin: 38 04:07:44 -1727.235659 0.1131 MDMin: 39 04:07:44 -1727.235649 0.1253 MDMin: 40 04:07:45 -1727.235641 0.1438 MDMin: 41 04:07:45 -1727.235635 0.1571 MDMin: 42 04:07:45 -1727.235629 0.1716 MDMin: 43 04:07:45 -1727.235620 0.1895 MDMin: 44 04:07:46 -1727.235612 0.2067 MDMin: 45 04:07:46 -1727.235604 0.2178 MDMin: 46 04:07:46 -1727.235598 0.2238 MDMin: 47 04:07:46 -1727.235591 0.2256 MDMin: 48 04:07:46 -1727.235583 0.2195 MDMin: 49 04:07:46 -1727.235575 0.2059 MDMin: 50 04:07:47 -1727.235569 0.1918 MDMin: 51 04:07:47 -1727.235562 0.1743 MDMin: 52 04:07:47 -1727.235555 0.1499 MDMin: 53 04:07:47 -1727.235546 0.1264 MDMin: 54 04:07:47 -1727.235534 0.0632 MDMin: 55 04:07:48 -1727.235447 0.0604 MDMin: 56 04:07:48 -1727.235248 0.0538 MDMin: 57 04:07:48 -1727.234938 0.0444 MDMin: 58 04:07:48 -1727.234540 0.0369 MDMin: 59 04:07:48 -1727.234179 0.0449 MDMin: 60 04:07:48 -1727.234104 0.0475 MDMin: 61 04:07:49 -1727.233998 0.0514 MDMin: 62 04:07:49 -1727.233840 0.0580 MDMin: 63 04:07:49 -1727.233662 0.0669 MDMin: 64 04:07:49 -1727.233528 0.0748 MDMin: 65 04:07:49 -1727.233469 0.0786 MDMin: 66 04:07:49 -1727.233405 0.0827 MDMin: 67 04:07:50 -1727.233321 0.0876 MDMin: 68 04:07:50 -1727.233233 0.1050 MDMin: 69 04:07:50 -1727.233169 0.1262 MDMin: 70 04:07:50 -1727.233132 0.1418 MDMin: 71 04:07:50 -1727.233095 0.1595 MDMin: 72 04:07:51 -1727.233053 0.1828 MDMin: 73 04:07:51 -1727.233014 0.2069 MDMin: 74 04:07:51 -1727.232986 0.2232 MDMin: 75 04:07:51 -1727.232969 0.2310 MDMin: 76 04:07:51 -1727.232952 0.2337 MDMin: 77 04:07:51 -1727.232936 0.2268 MDMin: 78 04:07:52 -1727.232924 0.2086 MDMin: 79 04:07:52 -1727.232918 0.1906 MDMin: 80 04:07:52 -1727.232915 0.1722 MDMin: 81 04:07:52 -1727.232913 0.1460 MDMin: 82 04:07:52 -1727.232913 0.1179 MDMin: 83 04:07:52 -1727.232916 0.1009 MDMin: 84 04:07:53 -1727.232919 0.0903 MDMin: 85 04:07:53 -1727.232926 0.0753 MDMin: 86 04:07:53 -1727.232938 0.0578 MDMin: 87 04:07:53 -1727.232951 0.0467 MDMin: 88 04:07:53 -1727.232958 0.0428 MDMin: 89 04:07:54 -1727.232971 0.0358 MDMin: 90 04:07:54 -1727.232996 0.0266 MDMin: 91 04:07:54 -1727.233030 0.0267 MDMin: 92 04:07:54 -1727.233046 0.0272 MDMin: 93 04:07:54 -1727.233051 0.0274 MDMin: 94 04:07:54 -1727.233070 0.0279 MDMin: 95 04:07:55 -1727.232989 0.1367 MDMin: 96 04:07:55 -1727.232958 0.1373 MDMin: 97 04:07:55 -1727.232908 0.1360 MDMin: 98 04:07:55 -1727.232855 0.1275 MDMin: 99 04:07:55 -1727.232829 0.1067 MDMin: 100 04:07:55 -1727.232829 0.0974 MDMin: 101 04:07:56 -1727.232831 0.0946 MDMin: 102 04:07:56 -1727.232841 0.0839 MDMin: 103 04:07:56 -1727.232856 0.0748 MDMin: 104 04:07:56 -1727.232873 0.0675 MDMin: 105 04:07:56 -1727.232897 0.0594 MDMin: 106 04:07:57 -1727.232931 0.0508 MDMin: 107 04:07:57 -1727.232966 0.0442 MDMin: 108 04:07:57 -1727.232996 0.0397 MDMin: 109 04:07:57 -1727.233035 0.0346 MDMin: 110 04:07:57 -1727.233089 0.0291 MDMin: 111 04:07:57 -1727.233141 0.0282 MDMin: 112 04:07:58 -1727.233180 0.0285 MDMin: 113 04:07:58 -1727.233228 0.0289 MDMin: 114 04:07:58 -1727.233293 0.0293 MDMin: 115 04:07:58 -1727.233362 0.0297 MDMin: 116 04:07:58 -1727.233411 0.0300 MDMin: 117 04:07:58 -1727.233460 0.0303 MDMin: 118 04:07:59 -1727.233527 0.0306 MDMin: 119 04:07:59 -1727.233605 0.0309 MDMin: 120 04:07:59 -1727.233670 0.0312 MDMin: 121 04:07:59 -1727.233718 0.0314 MDMin: 122 04:07:59 -1727.233781 0.0316 MDMin: 123 04:08:00 -1727.233861 0.0319 MDMin: 124 04:08:00 -1727.233938 0.0322 MDMin: 125 04:08:00 -1727.233992 0.0324 MDMin: 126 04:08:00 -1727.234047 0.0326 MDMin: 127 04:08:00 -1727.234120 0.0329 MDMin: 128 04:08:00 -1727.234201 0.0333 MDMin: 129 04:08:01 -1727.234267 0.0336 MDMin: 130 04:08:01 -1727.234318 0.0338 MDMin: 131 04:08:01 -1727.234381 0.0342 MDMin: 132 04:08:01 -1727.234458 0.0346 MDMin: 133 04:08:01 -1727.234532 0.0351 MDMin: 134 04:08:02 -1727.234587 0.0355 MDMin: 135 04:08:02 -1727.234640 0.0359 MDMin: 136 04:08:02 -1727.234708 0.0364 MDMin: 137 04:08:02 -1727.234782 0.0371 MDMin: 138 04:08:02 -1727.234845 0.0378 MDMin: 139 04:08:02 -1727.234894 0.0383 MDMin: 140 04:08:03 -1727.234951 0.0390 MDMin: 141 04:08:03 -1727.235019 0.0400 MDMin: 142 04:08:03 -1727.235086 0.0411 MDMin: 143 04:08:03 -1727.235138 0.0420 MDMin: 144 04:08:03 -1727.235187 0.0430 MDMin: 145 04:08:03 -1727.235245 0.0443 MDMin: 146 04:08:04 -1727.235309 0.0459 MDMin: 147 04:08:04 -1727.235366 0.0476 MDMin: 148 04:08:04 -1727.235413 0.0492 MDMin: 149 04:08:04 -1727.235462 0.0510 MDMin: 150 04:08:04 -1727.235519 0.0535 MDMin: 151 04:08:04 -1727.235576 0.0563 MDMin: 152 04:08:05 -1727.235625 0.0592 MDMin: 153 04:08:05 -1727.235669 0.0621 MDMin: 154 04:08:05 -1727.235718 0.0658 MDMin: 155 04:08:05 -1727.235771 0.0706 MDMin: 156 04:08:05 -1727.235821 0.0759 MDMin: 157 04:08:06 -1727.235864 0.0813 MDMin: 158 04:08:06 -1727.235907 0.0873 MDMin: 159 04:08:06 -1727.235954 0.0947 MDMin: 160 04:08:06 -1727.236001 0.1033 MDMin: 161 04:08:06 -1727.236045 0.1121 MDMin: 162 04:08:06 -1727.236085 0.1209 MDMin: 163 04:08:07 -1727.236125 0.1303 MDMin: 164 04:08:07 -1727.236168 0.1406 MDMin: 165 04:08:07 -1727.236210 0.1506 MDMin: 166 04:08:07 -1727.236248 0.1591 MDMin: 167 04:08:07 -1727.236285 0.1657 MDMin: 168 04:08:07 -1727.236322 0.1704 MDMin: 169 04:08:08 -1727.236360 0.1720 MDMin: 170 04:08:08 -1727.236397 0.1699 MDMin: 171 04:08:08 -1727.236430 0.1646 MDMin: 172 04:08:08 -1727.236463 0.1562 MDMin: 173 04:08:08 -1727.236497 0.1444 MDMin: 174 04:08:09 -1727.236530 0.1310 MDMin: 175 04:08:09 -1727.236561 0.1184 MDMin: 176 04:08:09 -1727.236590 0.1063 MDMin: 177 04:08:09 -1727.236620 0.0939 MDMin: 178 04:08:10 -1727.236651 0.0821 MDMin: 179 04:08:10 -1727.236680 0.0720 MDMin: 180 04:08:10 -1727.236706 0.0635 MDMin: 181 04:08:10 -1727.236733 0.0554 MDMin: 182 04:08:10 -1727.236761 0.0476 MDMin: 183 04:08:11 -1727.236788 0.0412 MDMin: 184 04:08:11 -1727.236812 0.0361 MDMin: 185 04:08:11 -1727.236836 0.0314 MDMin: 186 04:08:11 -1727.236861 0.0299 MDMin: 187 04:08:11 -1727.236886 0.0301 MDMin: 188 04:08:11 -1727.236907 0.0303 MDMin: 189 04:08:12 -1727.236929 0.0304 MDMin: 190 04:08:12 -1727.236952 0.0305 MDMin: 191 04:08:12 -1727.236975 0.0304 MDMin: 192 04:08:12 -1727.236994 0.0304 MDMin: 193 04:08:12 -1727.237013 0.0303 MDMin: 194 04:08:12 -1727.237034 0.0302 MDMin: 195 04:08:13 -1727.237055 0.0300 MDMin: 196 04:08:13 -1727.237074 0.0299 MDMin: 197 04:08:13 -1727.237089 0.0297 MDMin: 198 04:08:13 -1727.237108 0.0295 MDMin: 199 04:08:13 -1727.237128 0.0293 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1727.324111 Iterations: 15 Function evaluations: 30 Formation Energy: 1.72158709024 Migration Energy: 0.549675608821 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 04:08:17 -2746.299801 0.6935 MDMin: 1 04:08:17 -2746.358672 0.5301 MDMin: 2 04:08:18 -2746.457798 0.3105 MDMin: 3 04:08:18 -2746.508996 0.1629 MDMin: 4 04:08:18 -2746.523765 0.1105 MDMin: 5 04:08:18 -2746.526263 0.1083 MDMin: 6 04:08:19 -2746.528997 0.0985 MDMin: 7 04:08:19 -2746.530143 0.0918 MDMin: 8 04:08:19 -2746.531036 0.0782 MDMin: 9 04:08:20 -2746.531780 0.0684 MDMin: 10 04:08:20 -2746.532144 0.0679 MDMin: 11 04:08:20 -2746.532339 0.0601 MDMin: 12 04:08:20 -2746.532632 0.0541 MDMin: 13 04:08:21 -2746.532932 0.0564 MDMin: 14 04:08:21 -2746.533097 0.0459 MDMin: 15 04:08:21 -2746.533198 0.0439 MDMin: 16 04:08:21 -2746.533345 0.0487 MDMin: 17 04:08:22 -2746.533441 0.0469 MDMin: 18 04:08:22 -2746.533530 0.0458 MDMin: 19 04:08:22 -2746.533623 0.0434 MDMin: 20 04:08:22 -2746.533676 0.0399 MDMin: 21 04:08:23 -2746.533739 0.0502 MDMin: 22 04:08:23 -2746.533768 0.0495 MDMin: 23 04:08:23 -2746.533798 0.0426 MDMin: 24 04:08:24 -2746.533816 0.0418 MDMin: 25 04:08:24 -2746.533851 0.0408 MDMin: 26 04:08:24 -2746.533891 0.0434 MDMin: 27 04:08:24 -2746.533923 0.0528 MDMin: 28 04:08:25 -2746.533938 0.0697 MDMin: 29 04:08:25 -2746.533936 0.0599 MDMin: 30 04:08:25 -2746.533937 0.0573 MDMin: 31 04:08:25 -2746.533936 0.0506 MDMin: 32 04:08:26 -2746.533927 0.0383 MDMin: 33 04:08:26 -2746.533915 0.0413 MDMin: 34 04:08:26 -2746.533912 0.0429 MDMin: 35 04:08:26 -2746.533905 0.0465 MDMin: 36 04:08:27 -2746.533891 0.0626 MDMin: 37 04:08:27 -2746.533890 0.0628 MDMin: 38 04:08:27 -2746.533885 0.0632 MDMin: 39 04:08:28 -2746.533869 0.0666 MDMin: 40 04:08:28 -2746.533847 0.0749 MDMin: 41 04:08:28 -2746.533834 0.0803 MDMin: 42 04:08:28 -2746.533828 0.0830 MDMin: 43 04:08:29 -2746.533815 0.0874 MDMin: 44 04:08:29 -2746.533795 0.0906 MDMin: 45 04:08:29 -2746.533771 0.0891 MDMin: 46 04:08:29 -2746.533750 0.1014 MDMin: 47 04:08:30 -2746.533742 0.1102 MDMin: 48 04:08:30 -2746.533732 0.1221 MDMin: 49 04:08:30 -2746.533716 0.1405 MDMin: 50 04:08:30 -2746.533697 0.1634 MDMin: 51 04:08:31 -2746.533681 0.1824 MDMin: 52 04:08:31 -2746.533672 0.1928 MDMin: 53 04:08:31 -2746.533661 0.2020 MDMin: 54 04:08:31 -2746.533647 0.2089 MDMin: 55 04:08:32 -2746.533631 0.2071 MDMin: 56 04:08:32 -2746.533619 0.1984 MDMin: 57 04:08:32 -2746.533611 0.1895 MDMin: 58 04:08:33 -2746.533600 0.1728 MDMin: 59 04:08:33 -2746.533585 0.1458 MDMin: 60 04:08:33 -2746.533572 0.1235 MDMin: 61 04:08:33 -2746.533566 0.1137 MDMin: 62 04:08:34 -2746.533555 0.0980 MDMin: 63 04:08:34 -2746.533369 0.0433 MDMin: 64 04:08:34 -2746.533214 0.0398 MDMin: 65 04:08:34 -2746.533022 0.0359 MDMin: 66 04:08:35 -2746.532839 0.0352 MDMin: 67 04:08:35 -2746.532711 0.0362 MDMin: 68 04:08:35 -2746.532584 0.0376 MDMin: 69 04:08:35 -2746.532428 0.0401 MDMin: 70 04:08:36 -2746.532270 0.0435 MDMin: 71 04:08:36 -2746.532155 0.0467 MDMin: 72 04:08:36 -2746.532064 0.0498 MDMin: 73 04:08:36 -2746.531956 0.0539 MDMin: 74 04:08:37 -2746.531838 0.0590 MDMin: 75 04:08:37 -2746.531740 0.0637 MDMin: 76 04:08:37 -2746.531671 0.0672 MDMin: 77 04:08:38 -2746.531606 0.0706 MDMin: 78 04:08:38 -2746.531534 0.0740 MDMin: 79 04:08:38 -2746.531466 0.0766 MDMin: 80 04:08:38 -2746.531415 0.0874 MDMin: 81 04:08:39 -2746.531376 0.0990 MDMin: 82 04:08:39 -2746.531338 0.1133 MDMin: 83 04:08:39 -2746.531301 0.1312 MDMin: 84 04:08:39 -2746.531270 0.1501 MDMin: 85 04:08:40 -2746.531249 0.1670 MDMin: 86 04:08:40 -2746.531233 0.1827 MDMin: 87 04:08:40 -2746.531219 0.1986 MDMin: 88 04:08:40 -2746.531208 0.2121 MDMin: 89 04:08:41 -2746.531202 0.2193 MDMin: 90 04:08:41 -2746.531200 0.2201 MDMin: 91 04:08:41 -2746.531201 0.2148 MDMin: 92 04:08:41 -2746.531205 0.2019 MDMin: 93 04:08:42 -2746.531211 0.1832 MDMin: 94 04:08:42 -2746.531219 0.1645 MDMin: 95 04:08:42 -2746.531228 0.1457 MDMin: 96 04:08:43 -2746.531241 0.1249 MDMin: 97 04:08:43 -2746.531257 0.1051 MDMin: 98 04:08:43 -2746.531272 0.0910 MDMin: 99 04:08:43 -2746.531287 0.0794 MDMin: 100 04:08:44 -2746.531307 0.0669 MDMin: 101 04:08:44 -2746.531331 0.0551 MDMin: 102 04:08:44 -2746.531351 0.0472 MDMin: 103 04:08:44 -2746.531370 0.0415 MDMin: 104 04:08:45 -2746.531394 0.0351 MDMin: 105 04:08:45 -2746.531424 0.0286 MDMin: 106 04:08:45 -2746.531451 0.0255 MDMin: 107 04:08:45 -2746.531471 0.0260 MDMin: 108 04:08:46 -2746.531429 0.1451 MDMin: 109 04:08:46 -2746.531382 0.1424 MDMin: 110 04:08:46 -2746.531301 0.1338 MDMin: 111 04:08:47 -2746.531209 0.1152 MDMin: 112 04:08:47 -2746.531143 0.0881 MDMin: 113 04:08:47 -2746.531132 0.0802 MDMin: 114 04:08:47 -2746.531129 0.0774 MDMin: 115 04:08:48 -2746.531125 0.0679 MDMin: 116 04:08:48 -2746.531129 0.0575 MDMin: 117 04:08:48 -2746.531139 0.0503 MDMin: 118 04:08:48 -2746.531150 0.0454 MDMin: 119 04:08:49 -2746.531171 0.0390 MDMin: 120 04:08:49 -2746.531206 0.0318 MDMin: 121 04:08:49 -2746.531241 0.0270 MDMin: 122 04:08:49 -2746.531265 0.0273 MDMin: 123 04:08:50 -2746.531302 0.0276 MDMin: 124 04:08:50 -2746.531362 0.0281 MDMin: 125 04:08:50 -2746.531426 0.0285 MDMin: 126 04:08:51 -2746.531462 0.0286 MDMin: 127 04:08:51 -2746.531502 0.0288 MDMin: 128 04:08:51 -2746.531566 0.0291 MDMin: 129 04:08:51 -2746.531646 0.0293 MDMin: 130 04:08:52 -2746.531706 0.0295 MDMin: 131 04:08:52 -2746.531744 0.0296 MDMin: 132 04:08:52 -2746.531805 0.0298 MDMin: 133 04:08:52 -2746.531893 0.0300 MDMin: 134 04:08:53 -2746.531983 0.0302 MDMin: 135 04:08:53 -2746.532032 0.0304 MDMin: 136 04:08:53 -2746.532077 0.0305 MDMin: 137 04:08:54 -2746.532149 0.0307 MDMin: 138 04:08:54 -2746.532242 0.0309 MDMin: 139 04:08:54 -2746.532322 0.0311 MDMin: 140 04:08:54 -2746.532365 0.0313 MDMin: 141 04:08:55 -2746.532422 0.0315 MDMin: 142 04:08:55 -2746.532505 0.0318 MDMin: 143 04:08:55 -2746.532594 0.0321 MDMin: 144 04:08:55 -2746.532651 0.0324 MDMin: 145 04:08:56 -2746.532694 0.0326 MDMin: 146 04:08:56 -2746.532759 0.0329 MDMin: 147 04:08:56 -2746.532846 0.0335 MDMin: 148 04:08:56 -2746.532926 0.0340 MDMin: 149 04:08:57 -2746.532973 0.0344 MDMin: 150 04:08:57 -2746.533020 0.0348 MDMin: 151 04:08:57 -2746.533087 0.0354 MDMin: 152 04:08:57 -2746.533167 0.0363 MDMin: 153 04:08:58 -2746.533230 0.0370 MDMin: 154 04:08:58 -2746.533271 0.0376 MDMin: 155 04:08:58 -2746.533323 0.0384 MDMin: 156 04:08:59 -2746.533393 0.0396 MDMin: 157 04:08:59 -2746.533463 0.0410 MDMin: 158 04:08:59 -2746.533511 0.0421 MDMin: 159 04:08:59 -2746.533552 0.0432 MDMin: 160 04:09:00 -2746.533606 0.0448 MDMin: 161 04:09:00 -2746.533671 0.0469 MDMin: 162 04:09:00 -2746.533730 0.0492 MDMin: 163 04:09:00 -2746.533771 0.0511 MDMin: 164 04:09:01 -2746.533813 0.0533 MDMin: 165 04:09:01 -2746.533866 0.0564 MDMin: 166 04:09:01 -2746.533924 0.0604 MDMin: 167 04:09:01 -2746.533973 0.0644 MDMin: 168 04:09:02 -2746.534011 0.0682 MDMin: 169 04:09:02 -2746.534053 0.0728 MDMin: 170 04:09:02 -2746.534103 0.0790 MDMin: 171 04:09:03 -2746.534153 0.0862 MDMin: 172 04:09:03 -2746.534194 0.0929 MDMin: 173 04:09:03 -2746.534230 0.0996 MDMin: 174 04:09:03 -2746.534271 0.1076 MDMin: 175 04:09:04 -2746.534316 0.1171 MDMin: 176 04:09:04 -2746.534359 0.1266 MDMin: 177 04:09:04 -2746.534395 0.1348 MDMin: 178 04:09:04 -2746.534429 0.1422 MDMin: 179 04:09:05 -2746.534467 0.1495 MDMin: 180 04:09:05 -2746.534507 0.1553 MDMin: 181 04:09:05 -2746.534543 0.1582 MDMin: 182 04:09:05 -2746.534574 0.1583 MDMin: 183 04:09:06 -2746.534607 0.1557 MDMin: 184 04:09:06 -2746.534642 0.1495 MDMin: 185 04:09:06 -2746.534676 0.1403 MDMin: 186 04:09:06 -2746.534705 0.1305 MDMin: 187 04:09:07 -2746.534733 0.1203 MDMin: 188 04:09:07 -2746.534764 0.1087 MDMin: 189 04:09:07 -2746.534796 0.0965 MDMin: 190 04:09:08 -2746.534824 0.0861 MDMin: 191 04:09:08 -2746.534849 0.0775 MDMin: 192 04:09:08 -2746.534875 0.0687 MDMin: 193 04:09:08 -2746.534904 0.0597 MDMin: 194 04:09:09 -2746.534931 0.0521 MDMin: 195 04:09:09 -2746.534954 0.0464 MDMin: 196 04:09:09 -2746.534977 0.0410 MDMin: 197 04:09:10 -2746.535003 0.0354 MDMin: 198 04:09:10 -2746.535029 0.0305 MDMin: 199 04:09:10 -2746.535050 0.0287 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2746.622129 Iterations: 15 Function evaluations: 30 Formation Energy: 1.72140921417 Migration Energy: 0.549341824171 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5503270372025781, 1.721987641782107] [6, 0.5496756088205075, 1.7215870902373354] [7, 0.5493418241712789, 1.7214092141707624] [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: [0.5503270372025781, 0.5496756088205075] Fitting Results: (array([0.54878079, 0.19328095]), 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: [0.5496756088205075, 0.5493418241712789] Fitting Results: (array([0.54877413, 0.19471998]), 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: [0.5503270372025781, 0.5496756088205075, 0.5493418241712789] Fitting Results: (array([0.5487778 , 0.19369865]), array([1.7215339e-12]), 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: [1.721987641782107, 1.7215870902373354] Fitting Results: (array([1.72103688, 0.11884496]), 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: [1.7215870902373354, 1.7214092141707624] Fitting Results: (array([1.72110668, 0.10376757]), 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: [1.721987641782107, 1.7215870902373354, 1.7214092141707624] Fitting Results: (array([1.72106817, 0.11446854]), array([1.88985731e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5487741274450318, 1.3047279786520794e-05] Vacancy Formation Energy: [1.7211066847976941, 3.9514939452753744e-05] FIRE Uncertainty: 8.85351050783e-06 [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" 0.5487741274450318 "source-unit" "eV" "source-std-uncert-value" 1.3047279786520794e-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" 2.85531252623 "source-unit" "angstrom" } "host-b" { "source-value" 2.85531252623 "source-unit" "angstrom" } "host-c" { "source-value" 2.85531252623 "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" 1.7211066847976941 "source-unit" "eV" "source-std-uncert-value" 3.9514939452753744e-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" 2.85531252623 "source-unit" "angstrom" } "host-b" { "source-value" 2.85531252623 "source-unit" "angstrom" } "host-c" { "source-value" 2.85531252623 "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" -8.025964613258154 "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" 2.85531252623 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85531252623 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85531252623 "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" ] } } ]