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_BonnyCastinBullens_2013_FeW__MO_737567242631_000 bcc [2.855324625968933] 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 16:49:09 -1023.921085 0.6749 MDMin: 1 16:49:09 -1023.978824 0.5129 MDMin: 2 16:49:10 -1024.074895 0.3017 MDMin: 3 16:49:11 -1024.122187 0.1571 MDMin: 4 16:49:11 -1024.134614 0.1079 MDMin: 5 16:49:12 -1024.137355 0.1030 MDMin: 6 16:49:13 -1024.140205 0.0956 MDMin: 7 16:49:13 -1024.141226 0.0853 MDMin: 8 16:49:14 -1024.142117 0.0785 MDMin: 9 16:49:15 -1024.142658 0.0667 MDMin: 10 16:49:16 -1024.142889 0.0630 MDMin: 11 16:49:17 -1024.143195 0.0618 MDMin: 12 16:49:17 -1024.143346 0.0541 MDMin: 13 16:49:17 -1024.143497 0.0499 MDMin: 14 16:49:17 -1024.143666 0.0435 MDMin: 15 16:49:17 -1024.143774 0.0495 MDMin: 16 16:49:18 -1024.143818 0.0414 MDMin: 17 16:49:18 -1024.143868 0.0462 MDMin: 18 16:49:18 -1024.143904 0.0436 MDMin: 19 16:49:19 -1024.143943 0.0433 MDMin: 20 16:49:20 -1024.143981 0.0467 MDMin: 21 16:49:20 -1024.144004 0.0436 MDMin: 22 16:49:21 -1024.144031 0.0476 MDMin: 23 16:49:22 -1024.144040 0.0475 MDMin: 24 16:49:22 -1024.144049 0.0446 MDMin: 25 16:49:23 -1024.144054 0.0432 MDMin: 26 16:49:24 -1024.144067 0.0395 MDMin: 27 16:49:25 -1024.144078 0.0417 MDMin: 28 16:49:26 -1024.144079 0.0514 MDMin: 29 16:49:27 -1024.144069 0.0682 MDMin: 30 16:49:28 -1024.144052 0.0897 MDMin: 31 16:49:28 -1024.144037 0.1084 MDMin: 32 16:49:29 -1024.144030 0.1155 MDMin: 33 16:49:30 -1024.144027 0.1183 MDMin: 34 16:49:30 -1024.144020 0.1229 MDMin: 35 16:49:31 -1024.144010 0.1245 MDMin: 36 16:49:32 -1024.143999 0.1279 MDMin: 37 16:49:32 -1024.143992 0.1460 MDMin: 38 16:49:33 -1024.143987 0.1581 MDMin: 39 16:49:33 -1024.143980 0.1777 MDMin: 40 16:49:34 -1024.143970 0.2030 MDMin: 41 16:49:35 -1024.143960 0.2241 MDMin: 42 16:49:35 -1024.143955 0.2330 MDMin: 43 16:49:36 -1024.143950 0.2370 MDMin: 44 16:49:36 -1024.143943 0.2365 MDMin: 45 16:49:37 -1024.143934 0.2232 MDMin: 46 16:49:38 -1024.143926 0.2029 MDMin: 47 16:49:39 -1024.143923 0.1904 MDMin: 48 16:49:40 -1024.143916 0.1675 MDMin: 49 16:49:41 -1024.143907 0.1325 MDMin: 50 16:49:41 -1024.143894 0.0691 MDMin: 51 16:49:42 -1024.143838 0.0672 MDMin: 52 16:49:42 -1024.143652 0.0603 MDMin: 53 16:49:43 -1024.143465 0.0541 MDMin: 54 16:49:44 -1024.143319 0.0495 MDMin: 55 16:49:44 -1024.143182 0.0452 MDMin: 56 16:49:45 -1024.143019 0.0401 MDMin: 57 16:49:46 -1024.142852 0.0420 MDMin: 58 16:49:46 -1024.142721 0.0453 MDMin: 59 16:49:47 -1024.142613 0.0485 MDMin: 60 16:49:48 -1024.142490 0.0527 MDMin: 61 16:49:49 -1024.142357 0.0579 MDMin: 62 16:49:49 -1024.142243 0.0633 MDMin: 63 16:49:50 -1024.142157 0.0681 MDMin: 64 16:49:51 -1024.142073 0.0732 MDMin: 65 16:49:51 -1024.141982 0.0793 MDMin: 66 16:49:52 -1024.141895 0.0855 MDMin: 67 16:49:54 -1024.141826 0.0905 MDMin: 68 16:49:55 -1024.141770 0.1029 MDMin: 69 16:49:56 -1024.141714 0.1209 MDMin: 70 16:49:56 -1024.141659 0.1431 MDMin: 71 16:49:57 -1024.141610 0.1666 MDMin: 72 16:49:58 -1024.141572 0.1882 MDMin: 73 16:49:59 -1024.141540 0.2082 MDMin: 74 16:50:00 -1024.141510 0.2268 MDMin: 75 16:50:01 -1024.141483 0.2408 MDMin: 76 16:50:02 -1024.141462 0.2462 MDMin: 77 16:50:02 -1024.141446 0.2435 MDMin: 78 16:50:03 -1024.141433 0.2330 MDMin: 79 16:50:03 -1024.141422 0.2140 MDMin: 80 16:50:03 -1024.141415 0.1902 MDMin: 81 16:50:04 -1024.141411 0.1675 MDMin: 82 16:50:05 -1024.141409 0.1457 MDMin: 83 16:50:06 -1024.141409 0.1230 MDMin: 84 16:50:06 -1024.141411 0.1030 MDMin: 85 16:50:07 -1024.141415 0.0888 MDMin: 86 16:50:07 -1024.141421 0.0765 MDMin: 87 16:50:08 -1024.141429 0.0640 MDMin: 88 16:50:08 -1024.141440 0.0531 MDMin: 89 16:50:09 -1024.141451 0.0458 MDMin: 90 16:50:10 -1024.141461 0.0399 MDMin: 91 16:50:11 -1024.141476 0.0336 MDMin: 92 16:50:12 -1024.141494 0.0278 MDMin: 93 16:50:12 -1024.141510 0.0252 MDMin: 94 16:50:13 -1024.141524 0.0258 MDMin: 95 16:50:14 -1024.141543 0.0264 MDMin: 96 16:50:14 -1024.141567 0.0270 MDMin: 97 16:50:15 -1024.141551 0.1463 MDMin: 98 16:50:16 -1024.141519 0.1461 MDMin: 99 16:50:17 -1024.141461 0.1420 MDMin: 100 16:50:17 -1024.141395 0.1275 MDMin: 101 16:50:17 -1024.141352 0.0977 MDMin: 102 16:50:17 -1024.141350 0.0792 MDMin: 103 16:50:18 -1024.141352 0.0764 MDMin: 104 16:50:19 -1024.141365 0.0649 MDMin: 105 16:50:20 -1024.141369 0.0624 MDMin: 106 16:50:21 -1024.141391 0.0533 MDMin: 107 16:50:21 -1024.141408 0.0481 MDMin: 108 16:50:22 -1024.141433 0.0422 MDMin: 109 16:50:23 -1024.141473 0.0351 MDMin: 110 16:50:24 -1024.141519 0.0292 MDMin: 111 16:50:25 -1024.141550 0.0272 MDMin: 112 16:50:26 -1024.141586 0.0275 MDMin: 113 16:50:27 -1024.141641 0.0279 MDMin: 114 16:50:27 -1024.141707 0.0283 MDMin: 115 16:50:27 -1024.141756 0.0286 MDMin: 116 16:50:28 -1024.141794 0.0288 MDMin: 117 16:50:28 -1024.141853 0.0290 MDMin: 118 16:50:28 -1024.141933 0.0293 MDMin: 119 16:50:28 -1024.142008 0.0295 MDMin: 120 16:50:28 -1024.142051 0.0297 MDMin: 121 16:50:29 -1024.142105 0.0298 MDMin: 122 16:50:29 -1024.142183 0.0300 MDMin: 123 16:50:29 -1024.142270 0.0302 MDMin: 124 16:50:29 -1024.142329 0.0303 MDMin: 125 16:50:29 -1024.142374 0.0305 MDMin: 126 16:50:30 -1024.142442 0.0306 MDMin: 127 16:50:30 -1024.142532 0.0308 MDMin: 128 16:50:30 -1024.142614 0.0310 MDMin: 129 16:50:31 -1024.142663 0.0312 MDMin: 130 16:50:31 -1024.142717 0.0313 MDMin: 131 16:50:32 -1024.142794 0.0316 MDMin: 132 16:50:33 -1024.142880 0.0319 MDMin: 133 16:50:33 -1024.142945 0.0322 MDMin: 134 16:50:34 -1024.142991 0.0324 MDMin: 135 16:50:35 -1024.143054 0.0327 MDMin: 136 16:50:36 -1024.143136 0.0331 MDMin: 137 16:50:36 -1024.143214 0.0336 MDMin: 138 16:50:37 -1024.143265 0.0340 MDMin: 139 16:50:38 -1024.143314 0.0344 MDMin: 140 16:50:38 -1024.143381 0.0350 MDMin: 141 16:50:39 -1024.143458 0.0357 MDMin: 142 16:50:40 -1024.143522 0.0365 MDMin: 143 16:50:41 -1024.143567 0.0371 MDMin: 144 16:50:42 -1024.143621 0.0379 MDMin: 145 16:50:42 -1024.143688 0.0390 MDMin: 146 16:50:43 -1024.143757 0.0403 MDMin: 147 16:50:44 -1024.143808 0.0415 MDMin: 148 16:50:45 -1024.143852 0.0426 MDMin: 149 16:50:45 -1024.143907 0.0441 MDMin: 150 16:50:47 -1024.143972 0.0462 MDMin: 151 16:50:48 -1024.144030 0.0485 MDMin: 152 16:50:49 -1024.144074 0.0504 MDMin: 153 16:50:49 -1024.144119 0.0527 MDMin: 154 16:50:50 -1024.144173 0.0558 MDMin: 155 16:50:51 -1024.144230 0.0597 MDMin: 156 16:50:51 -1024.144279 0.0637 MDMin: 157 16:50:52 -1024.144320 0.0676 MDMin: 158 16:50:53 -1024.144365 0.0725 MDMin: 159 16:50:54 -1024.144415 0.0791 MDMin: 160 16:50:55 -1024.144465 0.0866 MDMin: 161 16:50:56 -1024.144508 0.0941 MDMin: 162 16:50:57 -1024.144547 0.1019 MDMin: 163 16:50:58 -1024.144590 0.1115 MDMin: 164 16:50:58 -1024.144635 0.1229 MDMin: 165 16:50:58 -1024.144679 0.1347 MDMin: 166 16:50:58 -1024.144717 0.1457 MDMin: 167 16:50:58 -1024.144753 0.1565 MDMin: 168 16:50:58 -1024.144793 0.1676 MDMin: 169 16:50:58 -1024.144834 0.1773 MDMin: 170 16:50:59 -1024.144871 0.1836 MDMin: 171 16:50:59 -1024.144904 0.1862 MDMin: 172 16:50:59 -1024.144938 0.1850 MDMin: 173 16:50:59 -1024.144974 0.1788 MDMin: 174 16:50:59 -1024.145009 0.1681 MDMin: 175 16:51:00 -1024.145040 0.1553 MDMin: 176 16:51:00 -1024.145070 0.1410 MDMin: 177 16:51:01 -1024.145102 0.1252 MDMin: 178 16:51:02 -1024.145134 0.1092 MDMin: 179 16:51:02 -1024.145163 0.0956 MDMin: 180 16:51:02 -1024.145189 0.0839 MDMin: 181 16:51:02 -1024.145217 0.0724 MDMin: 182 16:51:03 -1024.145247 0.0615 MDMin: 183 16:51:03 -1024.145274 0.0526 MDMin: 184 16:51:04 -1024.145298 0.0457 MDMin: 185 16:51:05 -1024.145323 0.0392 MDMin: 186 16:51:05 -1024.145351 0.0329 MDMin: 187 16:51:06 -1024.145376 0.0303 MDMin: 188 16:51:07 -1024.145398 0.0305 MDMin: 189 16:51:08 -1024.145419 0.0307 MDMin: 190 16:51:08 -1024.145445 0.0308 MDMin: 191 16:51:09 -1024.145469 0.0308 MDMin: 192 16:51:10 -1024.145488 0.0308 MDMin: 193 16:51:10 -1024.145507 0.0307 MDMin: 194 16:51:11 -1024.145530 0.0306 MDMin: 195 16:51:12 -1024.145553 0.0304 MDMin: 196 16:51:13 -1024.145571 0.0302 MDMin: 197 16:51:14 -1024.145587 0.0300 MDMin: 198 16:51:15 -1024.145607 0.0298 MDMin: 199 16:51:16 -1024.145629 0.0295 MDMin: 200 16:51:16 -1024.145647 0.0293 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1024.234842 Iterations: 15 Function evaluations: 30 Formation Energy: 1.713401679621029 Migration Energy: 0.5380964471044081 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:51:18 -1774.204743 0.6768 MDMin: 1 16:51:19 -1774.262784 0.5133 MDMin: 2 16:51:19 -1774.359293 0.3016 MDMin: 3 16:51:20 -1774.406636 0.1565 MDMin: 4 16:51:21 -1774.418849 0.1073 MDMin: 5 16:51:21 -1774.421631 0.1025 MDMin: 6 16:51:22 -1774.424524 0.0948 MDMin: 7 16:51:23 -1774.425587 0.0846 MDMin: 8 16:51:24 -1774.426553 0.0780 MDMin: 9 16:51:25 -1774.427165 0.0660 MDMin: 10 16:51:25 -1774.427437 0.0622 MDMin: 11 16:51:27 -1774.427766 0.0560 MDMin: 12 16:51:28 -1774.428040 0.0577 MDMin: 13 16:51:28 -1774.428170 0.0483 MDMin: 14 16:51:29 -1774.428300 0.0446 MDMin: 15 16:51:30 -1774.428463 0.0499 MDMin: 16 16:51:31 -1774.428558 0.0447 MDMin: 17 16:51:31 -1774.428635 0.0443 MDMin: 18 16:51:32 -1774.428723 0.0439 MDMin: 19 16:51:32 -1774.428774 0.0471 MDMin: 20 16:51:33 -1774.428801 0.0406 MDMin: 21 16:51:33 -1774.428836 0.0483 MDMin: 22 16:51:34 -1774.428854 0.0397 MDMin: 23 16:51:34 -1774.428880 0.0373 MDMin: 24 16:51:36 -1774.428914 0.0486 MDMin: 25 16:51:37 -1774.428928 0.0392 MDMin: 26 16:51:38 -1774.428940 0.0482 MDMin: 27 16:51:39 -1774.428945 0.0416 MDMin: 28 16:51:40 -1774.428954 0.0421 MDMin: 29 16:51:41 -1774.428971 0.0440 MDMin: 30 16:51:41 -1774.428988 0.0501 MDMin: 31 16:51:42 -1774.428998 0.0629 MDMin: 32 16:51:43 -1774.428998 0.0821 MDMin: 33 16:51:44 -1774.428991 0.1039 MDMin: 34 16:51:44 -1774.428979 0.1198 MDMin: 35 16:51:45 -1774.428969 0.1219 MDMin: 36 16:51:46 -1774.428967 0.1212 MDMin: 37 16:51:47 -1774.428961 0.1168 MDMin: 38 16:51:49 -1774.428953 0.1342 MDMin: 39 16:51:50 -1774.428945 0.1565 MDMin: 40 16:51:51 -1774.428940 0.1717 MDMin: 41 16:51:52 -1774.428934 0.1864 MDMin: 42 16:51:53 -1774.428928 0.2045 MDMin: 43 16:51:54 -1774.428920 0.2214 MDMin: 44 16:51:55 -1774.428913 0.2307 MDMin: 45 16:51:55 -1774.428908 0.2333 MDMin: 46 16:51:56 -1774.428902 0.2306 MDMin: 47 16:51:57 -1774.428895 0.2181 MDMin: 48 16:51:59 -1774.428888 0.1974 MDMin: 49 16:51:59 -1774.428882 0.1799 MDMin: 50 16:52:00 -1774.428877 0.1608 MDMin: 51 16:52:00 -1774.428870 0.1357 MDMin: 52 16:52:01 -1774.428811 0.0657 MDMin: 53 16:52:02 -1774.428732 0.0629 MDMin: 54 16:52:02 -1774.428541 0.0559 MDMin: 55 16:52:03 -1774.428252 0.0460 MDMin: 56 16:52:05 -1774.427922 0.0375 MDMin: 57 16:52:05 -1774.427776 0.0412 MDMin: 58 16:52:06 -1774.427730 0.0425 MDMin: 59 16:52:07 -1774.427592 0.0469 MDMin: 60 16:52:07 -1774.427440 0.0526 MDMin: 61 16:52:08 -1774.427315 0.0583 MDMin: 62 16:52:09 -1774.427228 0.0630 MDMin: 63 16:52:10 -1774.427139 0.0682 MDMin: 64 16:52:11 -1774.427038 0.0747 MDMin: 65 16:52:11 -1774.426943 0.0812 MDMin: 66 16:52:12 -1774.426871 0.0863 MDMin: 67 16:52:13 -1774.426815 0.0900 MDMin: 68 16:52:14 -1774.426758 0.0985 MDMin: 69 16:52:16 -1774.426700 0.1173 MDMin: 70 16:52:16 -1774.426650 0.1379 MDMin: 71 16:52:17 -1774.426612 0.1569 MDMin: 72 16:52:19 -1774.426581 0.1758 MDMin: 73 16:52:20 -1774.426550 0.1967 MDMin: 74 16:52:21 -1774.426522 0.2170 MDMin: 75 16:52:21 -1774.426500 0.2319 MDMin: 76 16:52:23 -1774.426484 0.2399 MDMin: 77 16:52:24 -1774.426471 0.2414 MDMin: 78 16:52:25 -1774.426459 0.2344 MDMin: 79 16:52:26 -1774.426451 0.2188 MDMin: 80 16:52:26 -1774.426447 0.2001 MDMin: 81 16:52:27 -1774.426445 0.1791 MDMin: 82 16:52:27 -1774.426445 0.1539 MDMin: 83 16:52:28 -1774.426447 0.1297 MDMin: 84 16:52:28 -1774.426451 0.1119 MDMin: 85 16:52:29 -1774.426457 0.0970 MDMin: 86 16:52:30 -1774.426465 0.0812 MDMin: 87 16:52:30 -1774.426476 0.0668 MDMin: 88 16:52:31 -1774.426486 0.0572 MDMin: 89 16:52:31 -1774.426496 0.0500 MDMin: 90 16:52:32 -1774.426511 0.0420 MDMin: 91 16:52:33 -1774.426529 0.0342 MDMin: 92 16:52:33 -1774.426546 0.0291 MDMin: 93 16:52:34 -1774.426559 0.0258 MDMin: 94 16:52:35 -1774.426577 0.0258 MDMin: 95 16:52:36 -1774.426602 0.0266 MDMin: 96 16:52:36 -1774.426625 0.0272 MDMin: 97 16:52:37 -1774.426582 0.1412 MDMin: 98 16:52:38 -1774.426547 0.1416 MDMin: 99 16:52:39 -1774.426486 0.1387 MDMin: 100 16:52:39 -1774.426419 0.1263 MDMin: 101 16:52:40 -1774.426378 0.0986 MDMin: 102 16:52:41 -1774.426377 0.0818 MDMin: 103 16:52:42 -1774.426379 0.0790 MDMin: 104 16:52:42 -1774.426393 0.0675 MDMin: 105 16:52:43 -1774.426397 0.0650 MDMin: 106 16:52:44 -1774.426419 0.0558 MDMin: 107 16:52:45 -1774.426439 0.0499 MDMin: 108 16:52:46 -1774.426464 0.0443 MDMin: 109 16:52:46 -1774.426501 0.0376 MDMin: 110 16:52:47 -1774.426546 0.0315 MDMin: 111 16:52:48 -1774.426581 0.0278 MDMin: 112 16:52:49 -1774.426616 0.0276 MDMin: 113 16:52:49 -1774.426666 0.0280 MDMin: 114 16:52:50 -1774.426730 0.0285 MDMin: 115 16:52:51 -1774.426783 0.0289 MDMin: 116 16:52:51 -1774.426823 0.0291 MDMin: 117 16:52:52 -1774.426878 0.0294 MDMin: 118 16:52:53 -1774.426953 0.0298 MDMin: 119 16:52:54 -1774.427026 0.0301 MDMin: 120 16:52:55 -1774.427072 0.0303 MDMin: 121 16:52:56 -1774.427124 0.0305 MDMin: 122 16:52:57 -1774.427198 0.0308 MDMin: 123 16:52:57 -1774.427280 0.0311 MDMin: 124 16:52:58 -1774.427341 0.0313 MDMin: 125 16:52:59 -1774.427388 0.0315 MDMin: 126 16:53:00 -1774.427454 0.0317 MDMin: 127 16:53:01 -1774.427538 0.0321 MDMin: 128 16:53:02 -1774.427616 0.0324 MDMin: 129 16:53:03 -1774.427666 0.0326 MDMin: 130 16:53:04 -1774.427721 0.0329 MDMin: 131 16:53:04 -1774.427796 0.0333 MDMin: 132 16:53:05 -1774.427878 0.0337 MDMin: 133 16:53:06 -1774.427940 0.0341 MDMin: 134 16:53:06 -1774.427988 0.0345 MDMin: 135 16:53:07 -1774.428051 0.0349 MDMin: 136 16:53:07 -1774.428130 0.0355 MDMin: 137 16:53:07 -1774.428202 0.0362 MDMin: 138 16:53:08 -1774.428252 0.0367 MDMin: 139 16:53:09 -1774.428305 0.0373 MDMin: 140 16:53:09 -1774.428372 0.0381 MDMin: 141 16:53:10 -1774.428445 0.0390 MDMin: 142 16:53:11 -1774.428504 0.0400 MDMin: 143 16:53:12 -1774.428551 0.0408 MDMin: 144 16:53:12 -1774.428607 0.0418 MDMin: 145 16:53:13 -1774.428674 0.0433 MDMin: 146 16:53:13 -1774.428738 0.0448 MDMin: 147 16:53:14 -1774.428787 0.0462 MDMin: 148 16:53:15 -1774.428834 0.0477 MDMin: 149 16:53:15 -1774.428892 0.0497 MDMin: 150 16:53:16 -1774.428954 0.0522 MDMin: 151 16:53:17 -1774.429008 0.0548 MDMin: 152 16:53:18 -1774.429052 0.0572 MDMin: 153 16:53:19 -1774.429100 0.0602 MDMin: 154 16:53:19 -1774.429156 0.0642 MDMin: 155 16:53:20 -1774.429210 0.0688 MDMin: 156 16:53:21 -1774.429256 0.0734 MDMin: 157 16:53:22 -1774.429299 0.0783 MDMin: 158 16:53:23 -1774.429346 0.0846 MDMin: 159 16:53:23 -1774.429398 0.0924 MDMin: 160 16:53:24 -1774.429445 0.1006 MDMin: 161 16:53:25 -1774.429486 0.1087 MDMin: 162 16:53:25 -1774.429527 0.1176 MDMin: 163 16:53:26 -1774.429572 0.1281 MDMin: 164 16:53:27 -1774.429618 0.1393 MDMin: 165 16:53:27 -1774.429659 0.1498 MDMin: 166 16:53:28 -1774.429697 0.1591 MDMin: 167 16:53:29 -1774.429736 0.1677 MDMin: 168 16:53:29 -1774.429777 0.1748 MDMin: 169 16:53:30 -1774.429817 0.1788 MDMin: 170 16:53:30 -1774.429852 0.1792 MDMin: 171 16:53:31 -1774.429887 0.1761 MDMin: 172 16:53:32 -1774.429923 0.1690 MDMin: 173 16:53:33 -1774.429959 0.1580 MDMin: 174 16:53:33 -1774.429992 0.1454 MDMin: 175 16:53:34 -1774.430023 0.1325 MDMin: 176 16:53:35 -1774.430055 0.1189 MDMin: 177 16:53:36 -1774.430089 0.1048 MDMin: 178 16:53:36 -1774.430120 0.0921 MDMin: 179 16:53:37 -1774.430148 0.0816 MDMin: 180 16:53:37 -1774.430177 0.0717 MDMin: 181 16:53:38 -1774.430208 0.0619 MDMin: 182 16:53:39 -1774.430237 0.0534 MDMin: 183 16:53:39 -1774.430263 0.0467 MDMin: 184 16:53:40 -1774.430289 0.0409 MDMin: 185 16:53:41 -1774.430316 0.0350 MDMin: 186 16:53:41 -1774.430344 0.0299 MDMin: 187 16:53:42 -1774.430368 0.0299 MDMin: 188 16:53:43 -1774.430391 0.0301 MDMin: 189 16:53:43 -1774.430416 0.0303 MDMin: 190 16:53:44 -1774.430442 0.0304 MDMin: 191 16:53:45 -1774.430464 0.0304 MDMin: 192 16:53:45 -1774.430484 0.0304 MDMin: 193 16:53:46 -1774.430506 0.0303 MDMin: 194 16:53:47 -1774.430531 0.0302 MDMin: 195 16:53:47 -1774.430552 0.0301 MDMin: 196 16:53:48 -1774.430569 0.0299 MDMin: 197 16:53:49 -1774.430589 0.0298 MDMin: 198 16:53:49 -1774.430612 0.0295 MDMin: 199 16:53:50 -1774.430632 0.0293 MDMin: 200 16:53:50 -1774.430647 0.0292 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1774.519224 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7129377822725473 Migration Energy: 0.5373665243885171 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:53:52 -2821.303483 0.6768 MDMin: 1 16:53:53 -2821.361547 0.5137 MDMin: 2 16:53:54 -2821.458106 0.3017 MDMin: 3 16:53:54 -2821.505514 0.1568 MDMin: 4 16:53:55 -2821.517776 0.1074 MDMin: 5 16:53:56 -2821.520562 0.1027 MDMin: 6 16:53:56 -2821.523461 0.0949 MDMin: 7 16:53:57 -2821.524536 0.0847 MDMin: 8 16:53:58 -2821.525524 0.0780 MDMin: 9 16:53:58 -2821.526166 0.0659 MDMin: 10 16:53:59 -2821.526456 0.0621 MDMin: 11 16:54:00 -2821.526796 0.0560 MDMin: 12 16:54:01 -2821.527089 0.0577 MDMin: 13 16:54:02 -2821.527237 0.0484 MDMin: 14 16:54:02 -2821.527384 0.0447 MDMin: 15 16:54:03 -2821.527568 0.0499 MDMin: 16 16:54:03 -2821.527678 0.0451 MDMin: 17 16:54:04 -2821.527767 0.0448 MDMin: 18 16:54:05 -2821.527873 0.0440 MDMin: 19 16:54:06 -2821.527934 0.0477 MDMin: 20 16:54:06 -2821.527977 0.0406 MDMin: 21 16:54:07 -2821.528019 0.0489 MDMin: 22 16:54:08 -2821.528053 0.0386 MDMin: 23 16:54:08 -2821.528087 0.0378 MDMin: 24 16:54:09 -2821.528135 0.0489 MDMin: 25 16:54:10 -2821.528157 0.0403 MDMin: 26 16:54:10 -2821.528174 0.0485 MDMin: 27 16:54:11 -2821.528185 0.0425 MDMin: 28 16:54:12 -2821.528198 0.0429 MDMin: 29 16:54:13 -2821.528224 0.0446 MDMin: 30 16:54:14 -2821.528253 0.0507 MDMin: 31 16:54:14 -2821.528277 0.0634 MDMin: 32 16:54:15 -2821.528285 0.0572 MDMin: 33 16:54:16 -2821.528286 0.0515 MDMin: 34 16:54:17 -2821.528289 0.0425 MDMin: 35 16:54:18 -2821.528289 0.0403 MDMin: 36 16:54:18 -2821.528274 0.0615 MDMin: 37 16:54:19 -2821.528275 0.0620 MDMin: 38 16:54:20 -2821.528276 0.0636 MDMin: 39 16:54:20 -2821.528269 0.0692 MDMin: 40 16:54:21 -2821.528255 0.0800 MDMin: 41 16:54:22 -2821.528245 0.0873 MDMin: 42 16:54:23 -2821.528241 0.0901 MDMin: 43 16:54:23 -2821.528232 0.0958 MDMin: 44 16:54:24 -2821.528218 0.1008 MDMin: 45 16:54:25 -2821.528201 0.1005 MDMin: 46 16:54:26 -2821.528189 0.0991 MDMin: 47 16:54:26 -2821.528184 0.1064 MDMin: 48 16:54:27 -2821.528174 0.1209 MDMin: 49 16:54:28 -2821.528160 0.1433 MDMin: 50 16:54:28 -2821.528145 0.1692 MDMin: 51 16:54:29 -2821.528135 0.1859 MDMin: 52 16:54:30 -2821.528129 0.1948 MDMin: 53 16:54:30 -2821.528120 0.2080 MDMin: 54 16:54:31 -2821.528105 0.2194 MDMin: 55 16:54:32 -2821.528090 0.2169 MDMin: 56 16:54:32 -2821.528082 0.2086 MDMin: 57 16:54:33 -2821.528077 0.2021 MDMin: 58 16:54:34 -2821.528067 0.1825 MDMin: 59 16:54:35 -2821.528051 0.1421 MDMin: 60 16:54:36 -2821.528029 0.0897 MDMin: 61 16:54:37 -2821.527800 0.0475 MDMin: 62 16:54:37 -2821.527746 0.0463 MDMin: 63 16:54:38 -2821.527545 0.0414 MDMin: 64 16:54:39 -2821.527471 0.0400 MDMin: 65 16:54:40 -2821.527286 0.0361 MDMin: 66 16:54:40 -2821.527029 0.0384 MDMin: 67 16:54:41 -2821.526782 0.0437 MDMin: 68 16:54:42 -2821.526694 0.0466 MDMin: 69 16:54:42 -2821.526627 0.0492 MDMin: 70 16:54:43 -2821.526505 0.0543 MDMin: 71 16:54:44 -2821.526348 0.0621 MDMin: 72 16:54:45 -2821.526199 0.0710 MDMin: 73 16:54:45 -2821.526127 0.0759 MDMin: 74 16:54:46 -2821.526095 0.0781 MDMin: 75 16:54:46 -2821.526033 0.0819 MDMin: 76 16:54:47 -2821.525955 0.0894 MDMin: 77 16:54:47 -2821.525880 0.1191 MDMin: 78 16:54:48 -2821.525828 0.1551 MDMin: 79 16:54:48 -2821.525810 0.1752 MDMin: 80 16:54:49 -2821.525805 0.1833 MDMin: 81 16:54:49 -2821.525795 0.2025 MDMin: 82 16:54:50 -2821.525789 0.2233 MDMin: 83 16:54:51 -2821.525793 0.2299 MDMin: 84 16:54:51 -2821.525800 0.2237 MDMin: 85 16:54:52 -2821.525803 0.2187 MDMin: 86 16:54:53 -2821.525816 0.1994 MDMin: 87 16:54:54 -2821.525842 0.1563 MDMin: 88 16:54:54 -2821.525882 0.1063 MDMin: 89 16:54:55 -2821.525895 0.0965 MDMin: 90 16:54:56 -2821.525908 0.0877 MDMin: 91 16:54:57 -2821.525936 0.0714 MDMin: 92 16:54:58 -2821.525984 0.0506 MDMin: 93 16:54:58 -2821.526040 0.0348 MDMin: 94 16:54:59 -2821.526056 0.0319 MDMin: 95 16:55:00 -2821.526083 0.0274 MDMin: 96 16:55:00 -2821.526130 0.0255 MDMin: 97 16:55:01 -2821.526013 0.1478 MDMin: 98 16:55:02 -2821.525972 0.1458 MDMin: 99 16:55:02 -2821.525898 0.1379 MDMin: 100 16:55:03 -2821.525810 0.1188 MDMin: 101 16:55:04 -2821.525744 0.0913 MDMin: 102 16:55:04 -2821.525731 0.0835 MDMin: 103 16:55:05 -2821.525727 0.0805 MDMin: 104 16:55:06 -2821.525720 0.0705 MDMin: 105 16:55:06 -2821.525722 0.0576 MDMin: 106 16:55:07 -2821.525733 0.0487 MDMin: 107 16:55:07 -2821.525742 0.0449 MDMin: 108 16:55:08 -2821.525763 0.0382 MDMin: 109 16:55:09 -2821.525807 0.0293 MDMin: 110 16:55:09 -2821.525871 0.0270 MDMin: 111 16:55:10 -2821.525898 0.0272 MDMin: 112 16:55:11 -2821.525923 0.0274 MDMin: 113 16:55:12 -2821.525976 0.0277 MDMin: 114 16:55:12 -2821.526060 0.0281 MDMin: 115 16:55:13 -2821.526157 0.0285 MDMin: 116 16:55:14 -2821.526197 0.0287 MDMin: 117 16:55:14 -2821.526231 0.0288 MDMin: 118 16:55:15 -2821.526299 0.0290 MDMin: 119 16:55:16 -2821.526401 0.0293 MDMin: 120 16:55:16 -2821.526511 0.0296 MDMin: 121 16:55:16 -2821.526562 0.0297 MDMin: 122 16:55:17 -2821.526597 0.0298 MDMin: 123 16:55:18 -2821.526669 0.0300 MDMin: 124 16:55:18 -2821.526779 0.0303 MDMin: 125 16:55:19 -2821.526917 0.0307 MDMin: 126 16:55:19 -2821.527007 0.0311 MDMin: 127 16:55:20 -2821.527033 0.0312 MDMin: 128 16:55:20 -2821.527109 0.0315 MDMin: 129 16:55:21 -2821.527202 0.0319 MDMin: 130 16:55:22 -2821.527274 0.0322 MDMin: 131 16:55:22 -2821.527316 0.0324 MDMin: 132 16:55:23 -2821.527377 0.0328 MDMin: 133 16:55:23 -2821.527462 0.0333 MDMin: 134 16:55:24 -2821.527548 0.0340 MDMin: 135 16:55:25 -2821.527600 0.0344 MDMin: 136 16:55:25 -2821.527644 0.0348 MDMin: 137 16:55:26 -2821.527710 0.0355 MDMin: 138 16:55:27 -2821.527793 0.0364 MDMin: 139 16:55:27 -2821.527865 0.0374 MDMin: 140 16:55:28 -2821.527908 0.0380 MDMin: 141 16:55:28 -2821.527957 0.0388 MDMin: 142 16:55:29 -2821.528025 0.0401 MDMin: 143 16:55:30 -2821.528099 0.0416 MDMin: 144 16:55:31 -2821.528153 0.0430 MDMin: 145 16:55:31 -2821.528194 0.0441 MDMin: 146 16:55:32 -2821.528246 0.0458 MDMin: 147 16:55:32 -2821.528313 0.0481 MDMin: 148 16:55:33 -2821.528376 0.0508 MDMin: 149 16:55:33 -2821.528420 0.0530 MDMin: 150 16:55:34 -2821.528461 0.0553 MDMin: 151 16:55:34 -2821.528514 0.0587 MDMin: 152 16:55:35 -2821.528574 0.0632 MDMin: 153 16:55:35 -2821.528626 0.0679 MDMin: 154 16:55:36 -2821.528665 0.0720 MDMin: 155 16:55:37 -2821.528707 0.0770 MDMin: 156 16:55:37 -2821.528758 0.0837 MDMin: 157 16:55:38 -2821.528810 0.0917 MDMin: 158 16:55:39 -2821.528853 0.0991 MDMin: 159 16:55:40 -2821.528890 0.1062 MDMin: 160 16:55:40 -2821.528932 0.1147 MDMin: 161 16:55:41 -2821.528978 0.1248 MDMin: 162 16:55:42 -2821.529023 0.1348 MDMin: 163 16:55:43 -2821.529060 0.1431 MDMin: 164 16:55:43 -2821.529095 0.1503 MDMin: 165 16:55:44 -2821.529135 0.1571 MDMin: 166 16:55:45 -2821.529176 0.1620 MDMin: 167 16:55:46 -2821.529213 0.1636 MDMin: 168 16:55:46 -2821.529245 0.1625 MDMin: 169 16:55:47 -2821.529279 0.1584 MDMin: 170 16:55:48 -2821.529315 0.1505 MDMin: 171 16:55:49 -2821.529351 0.1400 MDMin: 172 16:55:49 -2821.529381 0.1295 MDMin: 173 16:55:50 -2821.529410 0.1189 MDMin: 174 16:55:51 -2821.529442 0.1068 MDMin: 175 16:55:52 -2821.529476 0.0944 MDMin: 176 16:55:52 -2821.529505 0.0842 MDMin: 177 16:55:53 -2821.529531 0.0757 MDMin: 178 16:55:54 -2821.529559 0.0669 MDMin: 179 16:55:55 -2821.529590 0.0579 MDMin: 180 16:55:56 -2821.529618 0.0506 MDMin: 181 16:55:57 -2821.529641 0.0452 MDMin: 182 16:55:57 -2821.529666 0.0398 MDMin: 183 16:55:58 -2821.529694 0.0343 MDMin: 184 16:55:58 -2821.529721 0.0296 MDMin: 185 16:55:59 -2821.529742 0.0286 MDMin: 186 16:56:00 -2821.529764 0.0288 MDMin: 187 16:56:00 -2821.529789 0.0291 MDMin: 188 16:56:01 -2821.529815 0.0292 MDMin: 189 16:56:03 -2821.529835 0.0293 MDMin: 190 16:56:03 -2821.529853 0.0294 MDMin: 191 16:56:04 -2821.529875 0.0294 MDMin: 192 16:56:05 -2821.529900 0.0293 MDMin: 193 16:56:06 -2821.529919 0.0292 MDMin: 194 16:56:06 -2821.529935 0.0292 MDMin: 195 16:56:07 -2821.529954 0.0291 MDMin: 196 16:56:07 -2821.529977 0.0289 MDMin: 197 16:56:08 -2821.529997 0.0287 MDMin: 198 16:56:09 -2821.530009 0.0286 MDMin: 199 16:56:09 -2821.530026 0.0284 MDMin: 200 16:56:10 -2821.530047 0.0282 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2821.618215 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7127317250760825 Migration Energy: 0.5370970986041357 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5380964471044081, 1.713401679621029] [6, 0.5373665243885171, 1.7129377822725473] [7, 0.5370970986041357, 1.7127317250760825] [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: [0.5380964471044081, 0.5373665243885171] Fitting Results: (array([0.53636388, 0.21657048]), 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: [0.5373665243885171, 0.5370970986041357] Fitting Results: (array([0.53663886, 0.15717494]), 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: [0.5380964471044081, 0.5373665243885171, 0.5370970986041357] Fitting Results: (array([0.53648716, 0.19933009]), array([2.93281279e-09]), 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: [1.713401679621029, 1.7129377822725473] Fitting Results: (array([1.71230056, 0.13763987]), 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: [1.7129377822725473, 1.7127317250760825] Fitting Results: (array([1.71238127, 0.1202076 ]), 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: [1.713401679621029, 1.7129377822725473, 1.7127317250760825] Fitting Results: (array([1.71233674, 0.13257991]), array([2.52629821e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5366388626244006, 0.00015170676359366198] Vacancy Formation Energy: [1.7123812655923316, 4.452511815955518e-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" 0.5366388626244006 "source-unit" "eV" "source-std-uncert-value" 0.00015170676359366198 } "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" 2.855324625968933 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324625968933 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324625968933 "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" 1.7123812655923316 "source-unit" "eV" "source-std-uncert-value" 4.452511815955518e-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" 2.855324625968933 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324625968933 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324625968933 "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" -8.244870201471281 "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" 2.855324625968933 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855324625968933 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855324625968933 "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" ] } } ]