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_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 bcc [2.855312585830688] 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 16:53:26 -996.638816 0.6913 MDMin: 1 16:53:26 -996.697413 0.5291 MDMin: 2 16:53:27 -996.796147 0.3108 MDMin: 3 16:53:28 -996.847278 0.1632 MDMin: 4 16:53:29 -996.862205 0.1108 MDMin: 5 16:53:30 -996.864783 0.1086 MDMin: 6 16:53:31 -996.867409 0.0985 MDMin: 7 16:53:32 -996.868474 0.0923 MDMin: 8 16:53:34 -996.869253 0.0786 MDMin: 9 16:53:35 -996.869938 0.0684 MDMin: 10 16:53:36 -996.870266 0.0616 MDMin: 11 16:53:37 -996.870442 0.0650 MDMin: 12 16:53:37 -996.870588 0.0554 MDMin: 13 16:53:38 -996.870781 0.0495 MDMin: 14 16:53:38 -996.870974 0.0536 MDMin: 15 16:53:39 -996.871025 0.0431 MDMin: 16 16:53:40 -996.871084 0.0424 MDMin: 17 16:53:42 -996.871176 0.0473 MDMin: 18 16:53:42 -996.871202 0.0452 MDMin: 19 16:53:44 -996.871235 0.0446 MDMin: 20 16:53:45 -996.871279 0.0453 MDMin: 21 16:53:46 -996.871297 0.0471 MDMin: 22 16:53:47 -996.871305 0.0442 MDMin: 23 16:53:48 -996.871318 0.0489 MDMin: 24 16:53:50 -996.871323 0.0433 MDMin: 25 16:53:51 -996.871333 0.0411 MDMin: 26 16:53:52 -996.871341 0.0509 MDMin: 27 16:53:54 -996.871348 0.0506 MDMin: 28 16:53:55 -996.871347 0.0432 MDMin: 29 16:53:57 -996.871349 0.0423 MDMin: 30 16:53:58 -996.871352 0.0422 MDMin: 31 16:53:58 -996.871351 0.0449 MDMin: 32 16:54:00 -996.871341 0.0540 MDMin: 33 16:54:02 -996.871321 0.0696 MDMin: 34 16:54:03 -996.871299 0.0892 MDMin: 35 16:54:04 -996.871278 0.1060 MDMin: 36 16:54:05 -996.871270 0.1122 MDMin: 37 16:54:06 -996.871266 0.1145 MDMin: 38 16:54:07 -996.871257 0.1182 MDMin: 39 16:54:08 -996.871244 0.1188 MDMin: 40 16:54:09 -996.871230 0.1314 MDMin: 41 16:54:10 -996.871221 0.1493 MDMin: 42 16:54:12 -996.871215 0.1614 MDMin: 43 16:54:12 -996.871206 0.1796 MDMin: 44 16:54:13 -996.871195 0.2016 MDMin: 45 16:54:14 -996.871184 0.2184 MDMin: 46 16:54:15 -996.871178 0.2259 MDMin: 47 16:54:15 -996.871171 0.2303 MDMin: 48 16:54:16 -996.871162 0.2296 MDMin: 49 16:54:18 -996.871152 0.2183 MDMin: 50 16:54:19 -996.871144 0.2035 MDMin: 51 16:54:20 -996.871139 0.1911 MDMin: 52 16:54:21 -996.871131 0.1694 MDMin: 53 16:54:22 -996.871120 0.1381 MDMin: 54 16:54:24 -996.871112 0.1159 MDMin: 55 16:54:25 -996.871107 0.1068 MDMin: 56 16:54:26 -996.870971 0.0641 MDMin: 57 16:54:28 -996.870780 0.0581 MDMin: 58 16:54:29 -996.870482 0.0493 MDMin: 59 16:54:31 -996.870154 0.0405 MDMin: 60 16:54:32 -996.870023 0.0373 MDMin: 61 16:54:33 -996.869951 0.0385 MDMin: 62 16:54:34 -996.869786 0.0419 MDMin: 63 16:54:35 -996.869553 0.0477 MDMin: 64 16:54:36 -996.869292 0.0564 MDMin: 65 16:54:37 -996.869114 0.0649 MDMin: 66 16:54:38 -996.869066 0.0678 MDMin: 67 16:54:38 -996.868979 0.0734 MDMin: 68 16:54:40 -996.868862 0.0815 MDMin: 69 16:54:41 -996.868742 0.0907 MDMin: 70 16:54:41 -996.868657 0.1171 MDMin: 71 16:54:42 -996.868624 0.1308 MDMin: 72 16:54:43 -996.868593 0.1460 MDMin: 73 16:54:45 -996.868551 0.1698 MDMin: 74 16:54:46 -996.868508 0.1987 MDMin: 75 16:54:47 -996.868477 0.2207 MDMin: 76 16:54:48 -996.868463 0.2302 MDMin: 77 16:54:49 -996.868450 0.2357 MDMin: 78 16:54:50 -996.868437 0.2345 MDMin: 79 16:54:52 -996.868426 0.2195 MDMin: 80 16:54:53 -996.868422 0.2009 MDMin: 81 16:54:54 -996.868421 0.1873 MDMin: 82 16:54:55 -996.868421 0.1623 MDMin: 83 16:54:56 -996.868427 0.1264 MDMin: 84 16:54:57 -996.868436 0.1011 MDMin: 85 16:54:59 -996.868440 0.0939 MDMin: 86 16:54:59 -996.868451 0.0772 MDMin: 87 16:55:01 -996.868475 0.0553 MDMin: 88 16:55:02 -996.868513 0.0355 MDMin: 89 16:55:04 -996.868530 0.0305 MDMin: 90 16:55:05 -996.868535 0.0292 MDMin: 91 16:55:06 -996.868555 0.0250 MDMin: 92 16:55:07 -996.868577 0.0258 MDMin: 93 16:55:08 -996.868598 0.0264 MDMin: 94 16:55:09 -996.868617 0.0270 MDMin: 95 16:55:10 -996.868640 0.0275 MDMin: 96 16:55:11 -996.868577 0.1459 MDMin: 97 16:55:13 -996.868542 0.1448 MDMin: 98 16:55:14 -996.868479 0.1389 MDMin: 99 16:55:16 -996.868410 0.1228 MDMin: 100 16:55:17 -996.868363 0.0946 MDMin: 101 16:55:18 -996.868358 0.0820 MDMin: 102 16:55:20 -996.868358 0.0792 MDMin: 103 16:55:21 -996.868365 0.0685 MDMin: 104 16:55:22 -996.868370 0.0642 MDMin: 105 16:55:23 -996.868388 0.0550 MDMin: 106 16:55:24 -996.868432 0.0414 MDMin: 107 16:55:24 -996.868524 0.0274 MDMin: 108 16:55:25 -996.868624 0.0284 MDMin: 109 16:55:26 -996.868638 0.0285 MDMin: 110 16:55:27 -996.868696 0.0288 MDMin: 111 16:55:28 -996.868712 0.0289 MDMin: 112 16:55:30 -996.868768 0.0292 MDMin: 113 16:55:31 -996.868825 0.0294 MDMin: 114 16:55:32 -996.868877 0.0296 MDMin: 115 16:55:33 -996.868929 0.0298 MDMin: 116 16:55:34 -996.868991 0.0300 MDMin: 117 16:55:36 -996.869057 0.0301 MDMin: 118 16:55:37 -996.869117 0.0303 MDMin: 119 16:55:38 -996.869172 0.0304 MDMin: 120 16:55:39 -996.869234 0.0305 MDMin: 121 16:55:40 -996.869303 0.0307 MDMin: 122 16:55:41 -996.869370 0.0308 MDMin: 123 16:55:42 -996.869428 0.0309 MDMin: 124 16:55:43 -996.869488 0.0310 MDMin: 125 16:55:45 -996.869555 0.0312 MDMin: 126 16:55:47 -996.869626 0.0314 MDMin: 127 16:55:48 -996.869688 0.0315 MDMin: 128 16:55:49 -996.869746 0.0317 MDMin: 129 16:55:50 -996.869809 0.0319 MDMin: 130 16:55:51 -996.869878 0.0321 MDMin: 131 16:55:53 -996.869944 0.0323 MDMin: 132 16:55:53 -996.870002 0.0326 MDMin: 133 16:55:55 -996.870060 0.0329 MDMin: 134 16:55:56 -996.870125 0.0332 MDMin: 135 16:55:56 -996.870191 0.0336 MDMin: 136 16:55:57 -996.870251 0.0340 MDMin: 137 16:55:58 -996.870306 0.0344 MDMin: 138 16:56:00 -996.870365 0.0349 MDMin: 139 16:56:01 -996.870428 0.0355 MDMin: 140 16:56:02 -996.870488 0.0362 MDMin: 141 16:56:03 -996.870542 0.0368 MDMin: 142 16:56:04 -996.870596 0.0376 MDMin: 143 16:56:04 -996.870654 0.0385 MDMin: 144 16:56:05 -996.870713 0.0396 MDMin: 145 16:56:06 -996.870767 0.0407 MDMin: 146 16:56:07 -996.870817 0.0419 MDMin: 147 16:56:08 -996.870869 0.0433 MDMin: 148 16:56:09 -996.870924 0.0450 MDMin: 149 16:56:09 -996.870977 0.0469 MDMin: 150 16:56:10 -996.871026 0.0489 MDMin: 151 16:56:11 -996.871073 0.0511 MDMin: 152 16:56:11 -996.871123 0.0538 MDMin: 153 16:56:12 -996.871173 0.0570 MDMin: 154 16:56:14 -996.871221 0.0605 MDMin: 155 16:56:14 -996.871266 0.0644 MDMin: 156 16:56:16 -996.871310 0.0689 MDMin: 157 16:56:17 -996.871356 0.0744 MDMin: 158 16:56:18 -996.871402 0.0807 MDMin: 159 16:56:19 -996.871445 0.0876 MDMin: 160 16:56:20 -996.871486 0.0951 MDMin: 161 16:56:21 -996.871528 0.1036 MDMin: 162 16:56:22 -996.871570 0.1132 MDMin: 163 16:56:23 -996.871611 0.1236 MDMin: 164 16:56:24 -996.871650 0.1341 MDMin: 165 16:56:24 -996.871688 0.1447 MDMin: 166 16:56:25 -996.871725 0.1552 MDMin: 167 16:56:26 -996.871763 0.1647 MDMin: 168 16:56:27 -996.871799 0.1721 MDMin: 169 16:56:28 -996.871834 0.1766 MDMin: 170 16:56:29 -996.871868 0.1776 MDMin: 171 16:56:30 -996.871901 0.1745 MDMin: 172 16:56:31 -996.871934 0.1672 MDMin: 173 16:56:32 -996.871966 0.1566 MDMin: 174 16:56:33 -996.871996 0.1435 MDMin: 175 16:56:34 -996.872026 0.1293 MDMin: 176 16:56:35 -996.872056 0.1149 MDMin: 177 16:56:35 -996.872084 0.1011 MDMin: 178 16:56:37 -996.872112 0.0887 MDMin: 179 16:56:37 -996.872139 0.0772 MDMin: 180 16:56:37 -996.872166 0.0666 MDMin: 181 16:56:38 -996.872192 0.0573 MDMin: 182 16:56:38 -996.872217 0.0494 MDMin: 183 16:56:39 -996.872241 0.0425 MDMin: 184 16:56:40 -996.872266 0.0363 MDMin: 185 16:56:41 -996.872290 0.0309 MDMin: 186 16:56:42 -996.872313 0.0303 MDMin: 187 16:56:42 -996.872334 0.0305 MDMin: 188 16:56:43 -996.872357 0.0307 MDMin: 189 16:56:44 -996.872379 0.0308 MDMin: 190 16:56:45 -996.872399 0.0308 MDMin: 191 16:56:46 -996.872419 0.0308 MDMin: 192 16:56:47 -996.872438 0.0307 MDMin: 193 16:56:48 -996.872459 0.0305 MDMin: 194 16:56:50 -996.872478 0.0304 MDMin: 195 16:56:50 -996.872495 0.0302 MDMin: 196 16:56:51 -996.872512 0.0300 MDMin: 197 16:56:52 -996.872531 0.0298 MDMin: 198 16:56:53 -996.872548 0.0295 MDMin: 199 16:56:54 -996.872564 0.0293 MDMin: 200 16:56:55 -996.872579 0.0291 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 996.960284 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7219965939217445 Migration Energy: 0.5503133443755814 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:56:59 -1727.001967 0.6930 MDMin: 1 16:57:00 -1727.060854 0.5303 MDMin: 2 16:57:01 -1727.160006 0.3106 MDMin: 3 16:57:02 -1727.211201 0.1626 MDMin: 4 16:57:03 -1727.225892 0.1103 MDMin: 5 16:57:04 -1727.228370 0.1081 MDMin: 6 16:57:05 -1727.231109 0.0984 MDMin: 7 16:57:06 -1727.232287 0.0917 MDMin: 8 16:57:07 -1727.233120 0.0781 MDMin: 9 16:57:09 -1727.233828 0.0685 MDMin: 10 16:57:09 -1727.234193 0.0621 MDMin: 11 16:57:10 -1727.234434 0.0650 MDMin: 12 16:57:10 -1727.234611 0.0555 MDMin: 13 16:57:11 -1727.234843 0.0497 MDMin: 14 16:57:12 -1727.235084 0.0419 MDMin: 15 16:57:13 -1727.235217 0.0519 MDMin: 16 16:57:14 -1727.235262 0.0446 MDMin: 17 16:57:16 -1727.235356 0.0448 MDMin: 18 16:57:16 -1727.235463 0.0467 MDMin: 19 16:57:18 -1727.235517 0.0505 MDMin: 20 16:57:18 -1727.235550 0.0423 MDMin: 21 16:57:19 -1727.235575 0.0516 MDMin: 22 16:57:20 -1727.235598 0.0397 MDMin: 23 16:57:21 -1727.235620 0.0522 MDMin: 24 16:57:21 -1727.235631 0.0392 MDMin: 25 16:57:22 -1727.235647 0.0384 MDMin: 26 16:57:23 -1727.235675 0.0524 MDMin: 27 16:57:24 -1727.235679 0.0396 MDMin: 28 16:57:24 -1727.235687 0.0401 MDMin: 29 16:57:25 -1727.235701 0.0421 MDMin: 30 16:57:26 -1727.235714 0.0479 MDMin: 31 16:57:27 -1727.235719 0.0598 MDMin: 32 16:57:28 -1727.235714 0.0780 MDMin: 33 16:57:29 -1727.235702 0.0990 MDMin: 34 16:57:30 -1727.235686 0.1147 MDMin: 35 16:57:30 -1727.235679 0.1180 MDMin: 36 16:57:31 -1727.235677 0.1184 MDMin: 37 16:57:32 -1727.235669 0.1174 MDMin: 38 16:57:32 -1727.235663 0.1142 MDMin: 39 16:57:33 -1727.235657 0.1186 MDMin: 40 16:57:34 -1727.235650 0.1330 MDMin: 41 16:57:35 -1727.235642 0.1503 MDMin: 42 16:57:35 -1727.235634 0.1677 MDMin: 43 16:57:37 -1727.235628 0.1828 MDMin: 44 16:57:39 -1727.235621 0.1971 MDMin: 45 16:57:40 -1727.235613 0.2109 MDMin: 46 16:57:40 -1727.235605 0.2213 MDMin: 47 16:57:42 -1727.235598 0.2258 MDMin: 48 16:57:43 -1727.235591 0.2247 MDMin: 49 16:57:43 -1727.235584 0.2177 MDMin: 50 16:57:43 -1727.235577 0.2035 MDMin: 51 16:57:44 -1727.235569 0.1851 MDMin: 52 16:57:45 -1727.235563 0.1672 MDMin: 53 16:57:46 -1727.235556 0.1480 MDMin: 54 16:57:47 -1727.235549 0.1272 MDMin: 55 16:57:48 -1727.235510 0.0635 MDMin: 56 16:57:49 -1727.235420 0.0605 MDMin: 57 16:57:50 -1727.235219 0.0539 MDMin: 58 16:57:50 -1727.234907 0.0445 MDMin: 59 16:57:51 -1727.234505 0.0370 MDMin: 60 16:57:52 -1727.234133 0.0454 MDMin: 61 16:57:53 -1727.234055 0.0481 MDMin: 62 16:57:54 -1727.233984 0.0509 MDMin: 63 16:57:55 -1727.233852 0.0564 MDMin: 64 16:57:55 -1727.233678 0.0649 MDMin: 65 16:57:56 -1727.233502 0.0749 MDMin: 66 16:57:56 -1727.233399 0.0816 MDMin: 67 16:57:57 -1727.233364 0.0839 MDMin: 68 16:57:58 -1727.233296 0.0879 MDMin: 69 16:57:59 -1727.233206 0.1066 MDMin: 70 16:57:59 -1727.233113 0.1398 MDMin: 71 16:58:00 -1727.233042 0.1759 MDMin: 72 16:58:00 -1727.233016 0.1930 MDMin: 73 16:58:01 -1727.233003 0.2019 MDMin: 74 16:58:02 -1727.232978 0.2184 MDMin: 75 16:58:03 -1727.232948 0.2320 MDMin: 76 16:58:03 -1727.232923 0.2193 MDMin: 77 16:58:04 -1727.232911 0.1514 MDMin: 78 16:58:05 -1727.232919 0.0919 MDMin: 79 16:58:06 -1727.232921 0.0878 MDMin: 80 16:58:06 -1727.232930 0.0710 MDMin: 81 16:58:07 -1727.232933 0.0678 MDMin: 82 16:58:08 -1727.232944 0.0557 MDMin: 83 16:58:09 -1727.232947 0.0532 MDMin: 84 16:58:09 -1727.232960 0.0446 MDMin: 85 16:58:10 -1727.232971 0.0389 MDMin: 86 16:58:11 -1727.232983 0.0341 MDMin: 87 16:58:11 -1727.232999 0.0288 MDMin: 88 16:58:12 -1727.233017 0.0251 MDMin: 89 16:58:13 -1727.233033 0.0258 MDMin: 90 16:58:14 -1727.233047 0.0263 MDMin: 91 16:58:14 -1727.233066 0.0270 MDMin: 92 16:58:15 -1727.233089 0.0276 MDMin: 93 16:58:16 -1727.233074 0.1371 MDMin: 94 16:58:16 -1727.233038 0.1376 MDMin: 95 16:58:17 -1727.232974 0.1361 MDMin: 96 16:58:18 -1727.232899 0.1276 MDMin: 97 16:58:18 -1727.232845 0.1056 MDMin: 98 16:58:19 -1727.232834 0.0923 MDMin: 99 16:58:20 -1727.232834 0.0894 MDMin: 100 16:58:20 -1727.232838 0.0780 MDMin: 101 16:58:21 -1727.232842 0.0738 MDMin: 102 16:58:22 -1727.232858 0.0636 MDMin: 103 16:58:23 -1727.232899 0.0483 MDMin: 104 16:58:23 -1727.232987 0.0311 MDMin: 105 16:58:24 -1727.233063 0.0283 MDMin: 106 16:58:25 -1727.233077 0.0284 MDMin: 107 16:58:26 -1727.233133 0.0289 MDMin: 108 16:58:27 -1727.233149 0.0290 MDMin: 109 16:58:28 -1727.233205 0.0294 MDMin: 110 16:58:29 -1727.233263 0.0298 MDMin: 111 16:58:29 -1727.233311 0.0301 MDMin: 112 16:58:30 -1727.233360 0.0303 MDMin: 113 16:58:31 -1727.233420 0.0306 MDMin: 114 16:58:31 -1727.233488 0.0309 MDMin: 115 16:58:32 -1727.233547 0.0312 MDMin: 116 16:58:33 -1727.233598 0.0314 MDMin: 117 16:58:34 -1727.233658 0.0316 MDMin: 118 16:58:35 -1727.233729 0.0319 MDMin: 119 16:58:36 -1727.233797 0.0322 MDMin: 120 16:58:37 -1727.233852 0.0324 MDMin: 121 16:58:38 -1727.233909 0.0326 MDMin: 122 16:58:38 -1727.233978 0.0329 MDMin: 123 16:58:39 -1727.234050 0.0332 MDMin: 124 16:58:39 -1727.234111 0.0335 MDMin: 125 16:58:40 -1727.234165 0.0338 MDMin: 126 16:58:41 -1727.234228 0.0341 MDMin: 127 16:58:42 -1727.234300 0.0345 MDMin: 128 16:58:42 -1727.234366 0.0350 MDMin: 129 16:58:43 -1727.234421 0.0353 MDMin: 130 16:58:44 -1727.234478 0.0358 MDMin: 131 16:58:45 -1727.234544 0.0363 MDMin: 132 16:58:46 -1727.234612 0.0369 MDMin: 133 16:58:46 -1727.234670 0.0375 MDMin: 134 16:58:47 -1727.234723 0.0381 MDMin: 135 16:58:48 -1727.234781 0.0388 MDMin: 136 16:58:48 -1727.234846 0.0397 MDMin: 137 16:58:50 -1727.234907 0.0406 MDMin: 138 16:58:50 -1727.234959 0.0415 MDMin: 139 16:58:51 -1727.235012 0.0425 MDMin: 140 16:58:51 -1727.235071 0.0438 MDMin: 141 16:58:53 -1727.235131 0.0453 MDMin: 142 16:58:54 -1727.235184 0.0468 MDMin: 143 16:58:55 -1727.235233 0.0483 MDMin: 144 16:58:56 -1727.235285 0.0501 MDMin: 145 16:58:57 -1727.235341 0.0524 MDMin: 146 16:58:58 -1727.235395 0.0549 MDMin: 147 16:58:59 -1727.235443 0.0575 MDMin: 148 16:59:00 -1727.235489 0.0604 MDMin: 149 16:59:01 -1727.235539 0.0639 MDMin: 150 16:59:02 -1727.235591 0.0682 MDMin: 151 16:59:02 -1727.235639 0.0729 MDMin: 152 16:59:03 -1727.235683 0.0779 MDMin: 153 16:59:04 -1727.235727 0.0837 MDMin: 154 16:59:04 -1727.235774 0.0907 MDMin: 155 16:59:05 -1727.235821 0.0985 MDMin: 156 16:59:06 -1727.235864 0.1066 MDMin: 157 16:59:06 -1727.235905 0.1151 MDMin: 158 16:59:07 -1727.235946 0.1245 MDMin: 159 16:59:08 -1727.235989 0.1347 MDMin: 160 16:59:09 -1727.236031 0.1446 MDMin: 161 16:59:10 -1727.236069 0.1536 MDMin: 162 16:59:11 -1727.236107 0.1615 MDMin: 163 16:59:11 -1727.236145 0.1677 MDMin: 164 16:59:12 -1727.236183 0.1714 MDMin: 165 16:59:13 -1727.236219 0.1718 MDMin: 166 16:59:14 -1727.236253 0.1688 MDMin: 167 16:59:15 -1727.236287 0.1624 MDMin: 168 16:59:15 -1727.236322 0.1526 MDMin: 169 16:59:17 -1727.236355 0.1405 MDMin: 170 16:59:18 -1727.236386 0.1280 MDMin: 171 16:59:19 -1727.236417 0.1155 MDMin: 172 16:59:20 -1727.236448 0.1027 MDMin: 173 16:59:21 -1727.236479 0.0905 MDMin: 174 16:59:22 -1727.236507 0.0799 MDMin: 175 16:59:23 -1727.236535 0.0705 MDMin: 176 16:59:23 -1727.236563 0.0615 MDMin: 177 16:59:24 -1727.236592 0.0532 MDMin: 178 16:59:24 -1727.236618 0.0463 MDMin: 179 16:59:25 -1727.236643 0.0405 MDMin: 180 16:59:26 -1727.236668 0.0351 MDMin: 181 16:59:27 -1727.236695 0.0302 MDMin: 182 16:59:28 -1727.236719 0.0299 MDMin: 183 16:59:29 -1727.236742 0.0302 MDMin: 184 16:59:30 -1727.236764 0.0303 MDMin: 185 16:59:30 -1727.236788 0.0304 MDMin: 186 16:59:31 -1727.236811 0.0305 MDMin: 187 16:59:31 -1727.236831 0.0304 MDMin: 188 16:59:32 -1727.236852 0.0304 MDMin: 189 16:59:33 -1727.236873 0.0303 MDMin: 190 16:59:33 -1727.236895 0.0301 MDMin: 191 16:59:34 -1727.236913 0.0300 MDMin: 192 16:59:34 -1727.236931 0.0298 MDMin: 193 16:59:35 -1727.236951 0.0297 MDMin: 194 16:59:36 -1727.236971 0.0294 MDMin: 195 16:59:36 -1727.236987 0.0293 MDMin: 196 16:59:37 -1727.237003 0.0291 MDMin: 197 16:59:38 -1727.237021 0.0289 MDMin: 198 16:59:39 -1727.237039 0.0286 MDMin: 199 16:59:39 -1727.237055 0.0284 MDMin: 200 16:59:40 -1727.237069 0.0282 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1727.324085 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7215961197232446 Migration Energy: 0.5496932061930693 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:59:43 -2746.299661 0.6930 MDMin: 1 16:59:44 -2746.358565 0.5302 MDMin: 2 16:59:45 -2746.457753 0.3107 MDMin: 3 16:59:45 -2746.509007 0.1629 MDMin: 4 16:59:46 -2746.523751 0.1105 MDMin: 5 16:59:47 -2746.526244 0.1083 MDMin: 6 16:59:48 -2746.528984 0.0985 MDMin: 7 16:59:48 -2746.530169 0.0918 MDMin: 8 16:59:49 -2746.531026 0.0782 MDMin: 9 16:59:50 -2746.531767 0.0683 MDMin: 10 16:59:51 -2746.532153 0.0618 MDMin: 11 16:59:51 -2746.532402 0.0650 MDMin: 12 16:59:52 -2746.532598 0.0553 MDMin: 13 16:59:53 -2746.532854 0.0494 MDMin: 14 16:59:54 -2746.533116 0.0417 MDMin: 15 16:59:55 -2746.533263 0.0519 MDMin: 16 16:59:55 -2746.533318 0.0452 MDMin: 17 16:59:56 -2746.533428 0.0455 MDMin: 18 16:59:57 -2746.533561 0.0466 MDMin: 19 16:59:58 -2746.533634 0.0519 MDMin: 20 16:59:59 -2746.533682 0.0417 MDMin: 21 17:00:00 -2746.533717 0.0527 MDMin: 22 17:00:01 -2746.533747 0.0392 MDMin: 23 17:00:02 -2746.533777 0.0381 MDMin: 24 17:00:03 -2746.533820 0.0526 MDMin: 25 17:00:03 -2746.533837 0.0398 MDMin: 26 17:00:04 -2746.533852 0.0400 MDMin: 27 17:00:05 -2746.533880 0.0414 MDMin: 28 17:00:06 -2746.533911 0.0465 MDMin: 29 17:00:07 -2746.533936 0.0577 MDMin: 30 17:00:08 -2746.533948 0.0755 MDMin: 31 17:00:08 -2746.533941 0.0637 MDMin: 32 17:00:09 -2746.533941 0.0614 MDMin: 33 17:00:09 -2746.533938 0.0538 MDMin: 34 17:00:10 -2746.533928 0.0385 MDMin: 35 17:00:10 -2746.533916 0.0412 MDMin: 36 17:00:11 -2746.533913 0.0425 MDMin: 37 17:00:12 -2746.533904 0.0465 MDMin: 38 17:00:12 -2746.533893 0.0520 MDMin: 39 17:00:13 -2746.533886 0.0562 MDMin: 40 17:00:14 -2746.533880 0.0598 MDMin: 41 17:00:14 -2746.533869 0.0680 MDMin: 42 17:00:15 -2746.533866 0.0620 MDMin: 43 17:00:16 -2746.533856 0.0557 MDMin: 44 17:00:16 -2746.533833 0.0584 MDMin: 45 17:00:17 -2746.533800 0.0671 MDMin: 46 17:00:17 -2746.533783 0.0730 MDMin: 47 17:00:18 -2746.533779 0.0746 MDMin: 48 17:00:19 -2746.533763 0.0792 MDMin: 49 17:00:19 -2746.533747 0.0825 MDMin: 50 17:00:20 -2746.533734 0.0842 MDMin: 51 17:00:20 -2746.533721 0.0848 MDMin: 52 17:00:21 -2746.533707 0.0840 MDMin: 53 17:00:21 -2746.533691 0.0940 MDMin: 54 17:00:22 -2746.533676 0.1069 MDMin: 55 17:00:23 -2746.533663 0.1192 MDMin: 56 17:00:23 -2746.533650 0.1327 MDMin: 57 17:00:24 -2746.533635 0.1484 MDMin: 58 17:00:24 -2746.533619 0.1645 MDMin: 59 17:00:25 -2746.533605 0.1787 MDMin: 60 17:00:25 -2746.533592 0.1909 MDMin: 61 17:00:26 -2746.533579 0.2012 MDMin: 62 17:00:27 -2746.533564 0.2079 MDMin: 63 17:00:28 -2746.533550 0.2088 MDMin: 64 17:00:28 -2746.533538 0.2045 MDMin: 65 17:00:29 -2746.533525 0.1953 MDMin: 66 17:00:29 -2746.533512 0.1804 MDMin: 67 17:00:30 -2746.533498 0.1620 MDMin: 68 17:00:31 -2746.533487 0.1446 MDMin: 69 17:00:32 -2746.533475 0.1283 MDMin: 70 17:00:32 -2746.533462 0.1111 MDMin: 71 17:00:33 -2746.533449 0.0949 MDMin: 72 17:00:33 -2746.533343 0.0415 MDMin: 73 17:00:34 -2746.533245 0.0394 MDMin: 74 17:00:34 -2746.533050 0.0349 MDMin: 75 17:00:35 -2746.532764 0.0329 MDMin: 76 17:00:35 -2746.532463 0.0352 MDMin: 77 17:00:36 -2746.532357 0.0372 MDMin: 78 17:00:37 -2746.532303 0.0384 MDMin: 79 17:00:37 -2746.532171 0.0415 MDMin: 80 17:00:38 -2746.531989 0.0465 MDMin: 81 17:00:39 -2746.531802 0.0528 MDMin: 82 17:00:39 -2746.531705 0.0567 MDMin: 83 17:00:39 -2746.531671 0.0582 MDMin: 84 17:00:40 -2746.531591 0.0614 MDMin: 85 17:00:41 -2746.531490 0.0649 MDMin: 86 17:00:42 -2746.531393 0.0775 MDMin: 87 17:00:42 -2746.531338 0.0938 MDMin: 88 17:00:43 -2746.531320 0.1010 MDMin: 89 17:00:44 -2746.531289 0.1156 MDMin: 90 17:00:44 -2746.531253 0.1390 MDMin: 91 17:00:45 -2746.531223 0.1686 MDMin: 92 17:00:46 -2746.531209 0.1915 MDMin: 93 17:00:46 -2746.531205 0.1998 MDMin: 94 17:00:47 -2746.531203 0.2083 MDMin: 95 17:00:47 -2746.531204 0.2131 MDMin: 96 17:00:48 -2746.531210 0.2049 MDMin: 97 17:00:49 -2746.531218 0.1920 MDMin: 98 17:00:49 -2746.531223 0.1831 MDMin: 99 17:00:50 -2746.531235 0.1612 MDMin: 100 17:00:50 -2746.531260 0.1231 MDMin: 101 17:00:51 -2746.531296 0.0851 MDMin: 102 17:00:52 -2746.531308 0.0774 MDMin: 103 17:00:52 -2746.531321 0.0698 MDMin: 104 17:00:53 -2746.531347 0.0568 MDMin: 105 17:00:54 -2746.531389 0.0409 MDMin: 106 17:00:54 -2746.531429 0.0308 MDMin: 107 17:00:55 -2746.531440 0.0287 MDMin: 108 17:00:56 -2746.531471 0.0251 MDMin: 109 17:00:56 -2746.531389 0.1413 MDMin: 110 17:00:57 -2746.531341 0.1388 MDMin: 111 17:00:57 -2746.531265 0.1316 MDMin: 112 17:00:58 -2746.531184 0.1168 MDMin: 113 17:00:58 -2746.531138 0.1013 MDMin: 114 17:00:59 -2746.531130 0.0973 MDMin: 115 17:00:59 -2746.531115 0.0847 MDMin: 116 17:01:00 -2746.531115 0.0679 MDMin: 117 17:01:01 -2746.531125 0.0583 MDMin: 118 17:01:02 -2746.531131 0.0555 MDMin: 119 17:01:02 -2746.531152 0.0471 MDMin: 120 17:01:03 -2746.531188 0.0382 MDMin: 121 17:01:04 -2746.531218 0.0332 MDMin: 122 17:01:04 -2746.531239 0.0305 MDMin: 123 17:01:04 -2746.531280 0.0275 MDMin: 124 17:01:05 -2746.531350 0.0282 MDMin: 125 17:01:06 -2746.531429 0.0288 MDMin: 126 17:01:06 -2746.531464 0.0290 MDMin: 127 17:01:07 -2746.531503 0.0293 MDMin: 128 17:01:08 -2746.531571 0.0296 MDMin: 129 17:01:08 -2746.531663 0.0300 MDMin: 130 17:01:09 -2746.531737 0.0303 MDMin: 131 17:01:09 -2746.531772 0.0305 MDMin: 132 17:01:10 -2746.531835 0.0307 MDMin: 133 17:01:10 -2746.531933 0.0311 MDMin: 134 17:01:11 -2746.532048 0.0315 MDMin: 135 17:01:11 -2746.532111 0.0317 MDMin: 136 17:01:12 -2746.532143 0.0319 MDMin: 137 17:01:12 -2746.532215 0.0322 MDMin: 138 17:01:13 -2746.532328 0.0327 MDMin: 139 17:01:13 -2746.532479 0.0334 MDMin: 140 17:01:14 -2746.532663 0.0344 MDMin: 141 17:01:14 -2746.532833 0.0356 MDMin: 142 17:01:15 -2746.532871 0.0359 MDMin: 143 17:01:16 -2746.532912 0.0363 MDMin: 144 17:01:16 -2746.532986 0.0371 MDMin: 145 17:01:17 -2746.533090 0.0383 MDMin: 146 17:01:17 -2746.533199 0.0398 MDMin: 147 17:01:18 -2746.533253 0.0407 MDMin: 148 17:01:18 -2746.533283 0.0413 MDMin: 149 17:01:19 -2746.533346 0.0426 MDMin: 150 17:01:19 -2746.533440 0.0447 MDMin: 151 17:01:20 -2746.533557 0.0480 MDMin: 152 17:01:20 -2746.533667 0.0520 MDMin: 153 17:01:21 -2746.533705 0.0538 MDMin: 154 17:01:21 -2746.533734 0.0553 MDMin: 155 17:01:22 -2746.533791 0.0585 MDMin: 156 17:01:22 -2746.533873 0.0640 MDMin: 157 17:01:23 -2746.533969 0.0723 MDMin: 158 17:01:23 -2746.534043 0.0806 MDMin: 159 17:01:24 -2746.534070 0.0843 MDMin: 160 17:01:24 -2746.534112 0.0905 MDMin: 161 17:01:25 -2746.534174 0.1007 MDMin: 162 17:01:25 -2746.534245 0.1139 MDMin: 163 17:01:25 -2746.534296 0.1246 MDMin: 164 17:01:26 -2746.534323 0.1306 MDMin: 165 17:01:26 -2746.534362 0.1393 MDMin: 166 17:01:27 -2746.534416 0.1504 MDMin: 167 17:01:27 -2746.534473 0.1596 MDMin: 168 17:01:27 -2746.534511 0.1635 MDMin: 169 17:01:28 -2746.534535 0.1645 MDMin: 170 17:01:28 -2746.534572 0.1633 MDMin: 171 17:01:28 -2746.534623 0.1557 MDMin: 172 17:01:29 -2746.534671 0.1426 MDMin: 173 17:01:29 -2746.534696 0.1344 MDMin: 174 17:01:29 -2746.534721 0.1254 MDMin: 175 17:01:29 -2746.534759 0.1112 MDMin: 176 17:01:30 -2746.534805 0.0938 MDMin: 177 17:01:30 -2746.534837 0.0824 MDMin: 178 17:01:30 -2746.534855 0.0766 MDMin: 179 17:01:30 -2746.534886 0.0670 MDMin: 180 17:01:31 -2746.534931 0.0539 MDMin: 181 17:01:31 -2746.534976 0.0425 MDMin: 182 17:01:31 -2746.534994 0.0389 MDMin: 183 17:01:32 -2746.535013 0.0352 MDMin: 184 17:01:32 -2746.535044 0.0297 MDMin: 185 17:01:32 -2746.535085 0.0295 MDMin: 186 17:01:33 -2746.535114 0.0297 MDMin: 187 17:01:33 -2746.535125 0.0298 MDMin: 188 17:01:33 -2746.535151 0.0299 MDMin: 189 17:01:33 -2746.535191 0.0300 MDMin: 190 17:01:34 -2746.535242 0.0299 MDMin: 191 17:01:34 -2746.535267 0.0297 MDMin: 192 17:01:34 -2746.535273 0.0297 MDMin: 193 17:01:34 -2746.535294 0.0295 MDMin: 194 17:01:34 -2746.535307 0.0294 MDMin: 195 17:01:35 -2746.535324 0.0292 MDMin: 196 17:01:35 -2746.535348 0.0290 MDMin: 197 17:01:35 -2746.535370 0.0287 MDMin: 198 17:01:36 -2746.535381 0.0286 MDMin: 199 17:01:36 -2746.535395 0.0284 MDMin: 200 17:01:36 -2746.535415 0.0282 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2746.622047 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7214154570515348 Migration Energy: 0.5494171198820368 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5503133443755814, 1.7219965939217445] [6, 0.5496932061930693, 1.7215961197232446] [7, 0.5494171198820368, 1.7214154570515348] [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: [0.5503133443755814, 0.5496932061930693] Fitting Results: (array([0.54884137, 0.18399704]), 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: [0.5496932061930693, 0.5494171198820368] Fitting Results: (array([0.54894756, 0.16106049]), 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: [0.5503133443755814, 0.5496932061930693, 0.5494171198820368] Fitting Results: (array([0.54888897, 0.17733939]), array([4.37353832e-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: [1.7219965939217445, 1.7215961197232446] Fitting Results: (array([1.72104602, 0.11882201]), 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: [1.7215961197232446, 1.7214154570515348] Fitting Results: (array([1.72110819, 0.1053932 ]), 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: [1.7219965939217445, 1.7215961197232446, 1.7214154570515348] Fitting Results: (array([1.72107389, 0.11492411]), array([1.49917494e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5489475557624856, 5.8584029704600304e-05] Vacancy Formation Energy: [1.721108188255556, 3.429959006329142e-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" 0.5489475557624856 "source-unit" "eV" "source-std-uncert-value" 5.8584029704600304e-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" 2.855312585830688 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312585830688 "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" 1.721108188255556 "source-unit" "eV" "source-std-uncert-value" 3.429959006329142e-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" 2.855312585830688 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312585830688 "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" -8.025964613258184 "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" 2.855312585830688 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312585830688 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312585830688 "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" ] } } ]