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_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 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 16:53:20 -1023.921085 0.6749 MDMin: 1 16:53:21 -1023.978824 0.5129 MDMin: 2 16:53:22 -1024.074895 0.3017 MDMin: 3 16:53:22 -1024.122187 0.1571 MDMin: 4 16:53:22 -1024.134614 0.1079 MDMin: 5 16:53:23 -1024.137355 0.1030 MDMin: 6 16:53:23 -1024.140205 0.0956 MDMin: 7 16:53:24 -1024.141226 0.0853 MDMin: 8 16:53:24 -1024.142117 0.0785 MDMin: 9 16:53:25 -1024.142658 0.0667 MDMin: 10 16:53:26 -1024.142889 0.0630 MDMin: 11 16:53:26 -1024.143195 0.0618 MDMin: 12 16:53:27 -1024.143346 0.0541 MDMin: 13 16:53:27 -1024.143497 0.0499 MDMin: 14 16:53:28 -1024.143666 0.0435 MDMin: 15 16:53:29 -1024.143774 0.0495 MDMin: 16 16:53:29 -1024.143818 0.0414 MDMin: 17 16:53:29 -1024.143868 0.0462 MDMin: 18 16:53:30 -1024.143904 0.0436 MDMin: 19 16:53:30 -1024.143943 0.0433 MDMin: 20 16:53:31 -1024.143981 0.0467 MDMin: 21 16:53:32 -1024.144004 0.0436 MDMin: 22 16:53:33 -1024.144031 0.0476 MDMin: 23 16:53:34 -1024.144040 0.0475 MDMin: 24 16:53:34 -1024.144049 0.0446 MDMin: 25 16:53:35 -1024.144054 0.0432 MDMin: 26 16:53:36 -1024.144067 0.0395 MDMin: 27 16:53:36 -1024.144078 0.0417 MDMin: 28 16:53:38 -1024.144079 0.0514 MDMin: 29 16:53:39 -1024.144069 0.0682 MDMin: 30 16:53:39 -1024.144052 0.0897 MDMin: 31 16:53:40 -1024.144037 0.1084 MDMin: 32 16:53:41 -1024.144030 0.1155 MDMin: 33 16:53:41 -1024.144027 0.1183 MDMin: 34 16:53:42 -1024.144020 0.1229 MDMin: 35 16:53:43 -1024.144010 0.1245 MDMin: 36 16:53:44 -1024.143999 0.1279 MDMin: 37 16:53:45 -1024.143992 0.1460 MDMin: 38 16:53:46 -1024.143987 0.1581 MDMin: 39 16:53:46 -1024.143980 0.1777 MDMin: 40 16:53:47 -1024.143970 0.2030 MDMin: 41 16:53:47 -1024.143960 0.2241 MDMin: 42 16:53:48 -1024.143955 0.2330 MDMin: 43 16:53:49 -1024.143950 0.2370 MDMin: 44 16:53:50 -1024.143943 0.2365 MDMin: 45 16:53:50 -1024.143934 0.2232 MDMin: 46 16:53:51 -1024.143926 0.2029 MDMin: 47 16:53:51 -1024.143923 0.1904 MDMin: 48 16:53:52 -1024.143916 0.1675 MDMin: 49 16:53:52 -1024.143907 0.1325 MDMin: 50 16:53:53 -1024.143894 0.0691 MDMin: 51 16:53:53 -1024.143838 0.0672 MDMin: 52 16:53:54 -1024.143652 0.0603 MDMin: 53 16:53:55 -1024.143465 0.0541 MDMin: 54 16:53:55 -1024.143319 0.0495 MDMin: 55 16:53:56 -1024.143182 0.0452 MDMin: 56 16:53:57 -1024.143019 0.0401 MDMin: 57 16:53:57 -1024.142852 0.0420 MDMin: 58 16:53:58 -1024.142721 0.0453 MDMin: 59 16:53:59 -1024.142613 0.0485 MDMin: 60 16:53:59 -1024.142490 0.0527 MDMin: 61 16:54:00 -1024.142357 0.0579 MDMin: 62 16:54:01 -1024.142243 0.0633 MDMin: 63 16:54:01 -1024.142157 0.0681 MDMin: 64 16:54:02 -1024.142073 0.0732 MDMin: 65 16:54:03 -1024.141982 0.0793 MDMin: 66 16:54:03 -1024.141895 0.0855 MDMin: 67 16:54:04 -1024.141826 0.0905 MDMin: 68 16:54:05 -1024.141770 0.1029 MDMin: 69 16:54:06 -1024.141714 0.1209 MDMin: 70 16:54:07 -1024.141659 0.1431 MDMin: 71 16:54:07 -1024.141610 0.1666 MDMin: 72 16:54:08 -1024.141572 0.1882 MDMin: 73 16:54:09 -1024.141540 0.2082 MDMin: 74 16:54:10 -1024.141510 0.2268 MDMin: 75 16:54:11 -1024.141483 0.2407 MDMin: 76 16:54:11 -1024.141462 0.2462 MDMin: 77 16:54:12 -1024.141446 0.2435 MDMin: 78 16:54:13 -1024.141433 0.2330 MDMin: 79 16:54:14 -1024.141422 0.2140 MDMin: 80 16:54:14 -1024.141415 0.1902 MDMin: 81 16:54:15 -1024.141411 0.1676 MDMin: 82 16:54:16 -1024.141409 0.1457 MDMin: 83 16:54:17 -1024.141409 0.1230 MDMin: 84 16:54:17 -1024.141411 0.1030 MDMin: 85 16:54:18 -1024.141415 0.0888 MDMin: 86 16:54:19 -1024.141421 0.0765 MDMin: 87 16:54:19 -1024.141429 0.0640 MDMin: 88 16:54:20 -1024.141440 0.0531 MDMin: 89 16:54:21 -1024.141451 0.0458 MDMin: 90 16:54:22 -1024.141462 0.0399 MDMin: 91 16:54:23 -1024.141476 0.0336 MDMin: 92 16:54:23 -1024.141494 0.0278 MDMin: 93 16:54:24 -1024.141510 0.0252 MDMin: 94 16:54:25 -1024.141525 0.0258 MDMin: 95 16:54:26 -1024.141543 0.0264 MDMin: 96 16:54:27 -1024.141567 0.0270 MDMin: 97 16:54:27 -1024.141551 0.1463 MDMin: 98 16:54:28 -1024.141519 0.1461 MDMin: 99 16:54:29 -1024.141461 0.1420 MDMin: 100 16:54:29 -1024.141395 0.1275 MDMin: 101 16:54:30 -1024.141352 0.0977 MDMin: 102 16:54:31 -1024.141350 0.0792 MDMin: 103 16:54:32 -1024.141352 0.0764 MDMin: 104 16:54:32 -1024.141365 0.0649 MDMin: 105 16:54:33 -1024.141369 0.0624 MDMin: 106 16:54:34 -1024.141391 0.0533 MDMin: 107 16:54:34 -1024.141408 0.0481 MDMin: 108 16:54:35 -1024.141433 0.0422 MDMin: 109 16:54:36 -1024.141473 0.0351 MDMin: 110 16:54:37 -1024.141519 0.0292 MDMin: 111 16:54:38 -1024.141550 0.0272 MDMin: 112 16:54:39 -1024.141586 0.0275 MDMin: 113 16:54:39 -1024.141641 0.0279 MDMin: 114 16:54:40 -1024.141707 0.0283 MDMin: 115 16:54:40 -1024.141756 0.0286 MDMin: 116 16:54:41 -1024.141794 0.0288 MDMin: 117 16:54:41 -1024.141853 0.0290 MDMin: 118 16:54:42 -1024.141933 0.0293 MDMin: 119 16:54:43 -1024.142008 0.0295 MDMin: 120 16:54:44 -1024.142051 0.0297 MDMin: 121 16:54:44 -1024.142105 0.0298 MDMin: 122 16:54:45 -1024.142183 0.0300 MDMin: 123 16:54:46 -1024.142270 0.0302 MDMin: 124 16:54:47 -1024.142329 0.0303 MDMin: 125 16:54:48 -1024.142374 0.0305 MDMin: 126 16:54:48 -1024.142442 0.0306 MDMin: 127 16:54:48 -1024.142532 0.0308 MDMin: 128 16:54:49 -1024.142614 0.0310 MDMin: 129 16:54:49 -1024.142663 0.0312 MDMin: 130 16:54:50 -1024.142717 0.0313 MDMin: 131 16:54:50 -1024.142794 0.0316 MDMin: 132 16:54:50 -1024.142880 0.0319 MDMin: 133 16:54:52 -1024.142945 0.0322 MDMin: 134 16:54:52 -1024.142991 0.0324 MDMin: 135 16:54:53 -1024.143054 0.0327 MDMin: 136 16:54:54 -1024.143136 0.0331 MDMin: 137 16:54:54 -1024.143214 0.0336 MDMin: 138 16:54:54 -1024.143265 0.0340 MDMin: 139 16:54:55 -1024.143314 0.0344 MDMin: 140 16:54:56 -1024.143381 0.0350 MDMin: 141 16:54:56 -1024.143458 0.0357 MDMin: 142 16:54:57 -1024.143522 0.0365 MDMin: 143 16:54:58 -1024.143567 0.0371 MDMin: 144 16:54:58 -1024.143621 0.0379 MDMin: 145 16:54:59 -1024.143688 0.0390 MDMin: 146 16:55:00 -1024.143757 0.0403 MDMin: 147 16:55:01 -1024.143808 0.0415 MDMin: 148 16:55:02 -1024.143852 0.0426 MDMin: 149 16:55:02 -1024.143908 0.0441 MDMin: 150 16:55:03 -1024.143972 0.0462 MDMin: 151 16:55:04 -1024.144030 0.0485 MDMin: 152 16:55:04 -1024.144074 0.0504 MDMin: 153 16:55:05 -1024.144119 0.0527 MDMin: 154 16:55:05 -1024.144173 0.0558 MDMin: 155 16:55:06 -1024.144230 0.0597 MDMin: 156 16:55:07 -1024.144279 0.0637 MDMin: 157 16:55:07 -1024.144320 0.0676 MDMin: 158 16:55:08 -1024.144365 0.0725 MDMin: 159 16:55:09 -1024.144415 0.0791 MDMin: 160 16:55:09 -1024.144465 0.0866 MDMin: 161 16:55:10 -1024.144508 0.0941 MDMin: 162 16:55:11 -1024.144547 0.1019 MDMin: 163 16:55:11 -1024.144590 0.1115 MDMin: 164 16:55:12 -1024.144635 0.1229 MDMin: 165 16:55:12 -1024.144679 0.1347 MDMin: 166 16:55:13 -1024.144717 0.1457 MDMin: 167 16:55:14 -1024.144753 0.1566 MDMin: 168 16:55:14 -1024.144793 0.1676 MDMin: 169 16:55:15 -1024.144834 0.1773 MDMin: 170 16:55:16 -1024.144871 0.1836 MDMin: 171 16:55:17 -1024.144904 0.1862 MDMin: 172 16:55:18 -1024.144938 0.1850 MDMin: 173 16:55:19 -1024.144974 0.1788 MDMin: 174 16:55:19 -1024.145009 0.1681 MDMin: 175 16:55:20 -1024.145040 0.1553 MDMin: 176 16:55:21 -1024.145070 0.1410 MDMin: 177 16:55:21 -1024.145102 0.1252 MDMin: 178 16:55:22 -1024.145134 0.1092 MDMin: 179 16:55:22 -1024.145163 0.0956 MDMin: 180 16:55:23 -1024.145189 0.0839 MDMin: 181 16:55:24 -1024.145217 0.0724 MDMin: 182 16:55:24 -1024.145247 0.0615 MDMin: 183 16:55:25 -1024.145274 0.0526 MDMin: 184 16:55:25 -1024.145298 0.0457 MDMin: 185 16:55:26 -1024.145323 0.0392 MDMin: 186 16:55:27 -1024.145351 0.0329 MDMin: 187 16:55:27 -1024.145376 0.0303 MDMin: 188 16:55:28 -1024.145398 0.0305 MDMin: 189 16:55:29 -1024.145419 0.0307 MDMin: 190 16:55:30 -1024.145445 0.0308 MDMin: 191 16:55:30 -1024.145469 0.0308 MDMin: 192 16:55:31 -1024.145488 0.0308 MDMin: 193 16:55:32 -1024.145507 0.0307 MDMin: 194 16:55:33 -1024.145530 0.0306 MDMin: 195 16:55:33 -1024.145553 0.0304 MDMin: 196 16:55:34 -1024.145571 0.0302 MDMin: 197 16:55:34 -1024.145587 0.0300 MDMin: 198 16:55:35 -1024.145607 0.0298 MDMin: 199 16:55:35 -1024.145629 0.0295 MDMin: 200 16:55:36 -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: 1.7134016795564548 Migration Energy: 0.5380964553380636 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:55:38 -1774.204743 0.6768 MDMin: 1 16:55:39 -1774.262784 0.5133 MDMin: 2 16:55:40 -1774.359293 0.3016 MDMin: 3 16:55:40 -1774.406636 0.1565 MDMin: 4 16:55:40 -1774.418849 0.1073 MDMin: 5 16:55:41 -1774.421631 0.1025 MDMin: 6 16:55:42 -1774.424524 0.0948 MDMin: 7 16:55:42 -1774.425587 0.0846 MDMin: 8 16:55:43 -1774.426553 0.0780 MDMin: 9 16:55:44 -1774.427165 0.0660 MDMin: 10 16:55:44 -1774.427437 0.0622 MDMin: 11 16:55:45 -1774.427766 0.0560 MDMin: 12 16:55:46 -1774.428040 0.0577 MDMin: 13 16:55:47 -1774.428170 0.0483 MDMin: 14 16:55:47 -1774.428300 0.0446 MDMin: 15 16:55:48 -1774.428463 0.0499 MDMin: 16 16:55:49 -1774.428558 0.0447 MDMin: 17 16:55:49 -1774.428635 0.0443 MDMin: 18 16:55:50 -1774.428723 0.0439 MDMin: 19 16:55:50 -1774.428774 0.0471 MDMin: 20 16:55:50 -1774.428801 0.0406 MDMin: 21 16:55:51 -1774.428836 0.0483 MDMin: 22 16:55:52 -1774.428854 0.0397 MDMin: 23 16:55:52 -1774.428880 0.0373 MDMin: 24 16:55:53 -1774.428914 0.0486 MDMin: 25 16:55:54 -1774.428928 0.0392 MDMin: 26 16:55:55 -1774.428940 0.0482 MDMin: 27 16:55:56 -1774.428945 0.0416 MDMin: 28 16:55:57 -1774.428954 0.0421 MDMin: 29 16:55:58 -1774.428971 0.0440 MDMin: 30 16:55:59 -1774.428988 0.0501 MDMin: 31 16:56:00 -1774.428998 0.0629 MDMin: 32 16:56:00 -1774.428998 0.0821 MDMin: 33 16:56:02 -1774.428991 0.1039 MDMin: 34 16:56:03 -1774.428979 0.1198 MDMin: 35 16:56:03 -1774.428969 0.1219 MDMin: 36 16:56:04 -1774.428967 0.1212 MDMin: 37 16:56:05 -1774.428961 0.1168 MDMin: 38 16:56:06 -1774.428953 0.1342 MDMin: 39 16:56:07 -1774.428945 0.1565 MDMin: 40 16:56:08 -1774.428940 0.1717 MDMin: 41 16:56:09 -1774.428934 0.1864 MDMin: 42 16:56:10 -1774.428928 0.2045 MDMin: 43 16:56:10 -1774.428920 0.2214 MDMin: 44 16:56:11 -1774.428913 0.2307 MDMin: 45 16:56:11 -1774.428908 0.2333 MDMin: 46 16:56:12 -1774.428902 0.2306 MDMin: 47 16:56:13 -1774.428895 0.2181 MDMin: 48 16:56:13 -1774.428888 0.1974 MDMin: 49 16:56:14 -1774.428882 0.1799 MDMin: 50 16:56:15 -1774.428877 0.1608 MDMin: 51 16:56:16 -1774.428870 0.1357 MDMin: 52 16:56:17 -1774.428811 0.0657 MDMin: 53 16:56:18 -1774.428731 0.0629 MDMin: 54 16:56:19 -1774.428541 0.0559 MDMin: 55 16:56:20 -1774.428252 0.0460 MDMin: 56 16:56:20 -1774.427922 0.0375 MDMin: 57 16:56:21 -1774.427775 0.0412 MDMin: 58 16:56:21 -1774.427729 0.0426 MDMin: 59 16:56:22 -1774.427592 0.0469 MDMin: 60 16:56:23 -1774.427440 0.0526 MDMin: 61 16:56:24 -1774.427315 0.0583 MDMin: 62 16:56:24 -1774.427227 0.0630 MDMin: 63 16:56:25 -1774.427138 0.0682 MDMin: 64 16:56:26 -1774.427038 0.0747 MDMin: 65 16:56:27 -1774.426943 0.0812 MDMin: 66 16:56:28 -1774.426871 0.0863 MDMin: 67 16:56:28 -1774.426815 0.0900 MDMin: 68 16:56:29 -1774.426758 0.0986 MDMin: 69 16:56:30 -1774.426699 0.1173 MDMin: 70 16:56:31 -1774.426650 0.1379 MDMin: 71 16:56:32 -1774.426612 0.1570 MDMin: 72 16:56:33 -1774.426580 0.1759 MDMin: 73 16:56:33 -1774.426550 0.1968 MDMin: 74 16:56:34 -1774.426521 0.2171 MDMin: 75 16:56:35 -1774.426500 0.2319 MDMin: 76 16:56:35 -1774.426484 0.2399 MDMin: 77 16:56:36 -1774.426470 0.2414 MDMin: 78 16:56:37 -1774.426459 0.2343 MDMin: 79 16:56:37 -1774.426451 0.2188 MDMin: 80 16:56:38 -1774.426447 0.2000 MDMin: 81 16:56:38 -1774.426445 0.1790 MDMin: 82 16:56:39 -1774.426445 0.1538 MDMin: 83 16:56:40 -1774.426447 0.1297 MDMin: 84 16:56:40 -1774.426451 0.1119 MDMin: 85 16:56:41 -1774.426457 0.0969 MDMin: 86 16:56:42 -1774.426465 0.0812 MDMin: 87 16:56:42 -1774.426476 0.0668 MDMin: 88 16:56:43 -1774.426486 0.0572 MDMin: 89 16:56:44 -1774.426496 0.0499 MDMin: 90 16:56:45 -1774.426511 0.0420 MDMin: 91 16:56:45 -1774.426529 0.0343 MDMin: 92 16:56:46 -1774.426546 0.0291 MDMin: 93 16:56:46 -1774.426559 0.0258 MDMin: 94 16:56:46 -1774.426577 0.0258 MDMin: 95 16:56:47 -1774.426602 0.0266 MDMin: 96 16:56:47 -1774.426624 0.0271 MDMin: 97 16:56:48 -1774.426583 0.1412 MDMin: 98 16:56:49 -1774.426548 0.1416 MDMin: 99 16:56:49 -1774.426486 0.1387 MDMin: 100 16:56:50 -1774.426420 0.1263 MDMin: 101 16:56:51 -1774.426378 0.0986 MDMin: 102 16:56:52 -1774.426377 0.0820 MDMin: 103 16:56:52 -1774.426379 0.0791 MDMin: 104 16:56:53 -1774.426392 0.0676 MDMin: 105 16:56:53 -1774.426397 0.0651 MDMin: 106 16:56:54 -1774.426419 0.0560 MDMin: 107 16:56:55 -1774.426439 0.0500 MDMin: 108 16:56:55 -1774.426463 0.0444 MDMin: 109 16:56:56 -1774.426499 0.0377 MDMin: 110 16:56:57 -1774.426544 0.0316 MDMin: 111 16:56:58 -1774.426580 0.0279 MDMin: 112 16:56:59 -1774.426614 0.0276 MDMin: 113 16:56:59 -1774.426664 0.0280 MDMin: 114 16:56:59 -1774.426728 0.0285 MDMin: 115 16:57:00 -1774.426781 0.0289 MDMin: 116 16:57:01 -1774.426821 0.0291 MDMin: 117 16:57:01 -1774.426875 0.0294 MDMin: 118 16:57:02 -1774.426950 0.0297 MDMin: 119 16:57:03 -1774.427022 0.0301 MDMin: 120 16:57:04 -1774.427069 0.0303 MDMin: 121 16:57:04 -1774.427121 0.0305 MDMin: 122 16:57:05 -1774.427194 0.0307 MDMin: 123 16:57:06 -1774.427276 0.0311 MDMin: 124 16:57:07 -1774.427337 0.0313 MDMin: 125 16:57:07 -1774.427385 0.0315 MDMin: 126 16:57:08 -1774.427450 0.0317 MDMin: 127 16:57:09 -1774.427533 0.0321 MDMin: 128 16:57:10 -1774.427610 0.0324 MDMin: 129 16:57:11 -1774.427661 0.0326 MDMin: 130 16:57:11 -1774.427716 0.0329 MDMin: 131 16:57:12 -1774.427791 0.0333 MDMin: 132 16:57:12 -1774.427872 0.0337 MDMin: 133 16:57:13 -1774.427934 0.0341 MDMin: 134 16:57:14 -1774.427983 0.0344 MDMin: 135 16:57:15 -1774.428046 0.0349 MDMin: 136 16:57:15 -1774.428124 0.0355 MDMin: 137 16:57:16 -1774.428196 0.0361 MDMin: 138 16:57:16 -1774.428247 0.0366 MDMin: 139 16:57:17 -1774.428299 0.0372 MDMin: 140 16:57:17 -1774.428366 0.0380 MDMin: 141 16:57:18 -1774.428439 0.0390 MDMin: 142 16:57:19 -1774.428498 0.0399 MDMin: 143 16:57:19 -1774.428545 0.0407 MDMin: 144 16:57:20 -1774.428601 0.0417 MDMin: 145 16:57:21 -1774.428668 0.0431 MDMin: 146 16:57:21 -1774.428732 0.0447 MDMin: 147 16:57:22 -1774.428781 0.0461 MDMin: 148 16:57:23 -1774.428829 0.0475 MDMin: 149 16:57:24 -1774.428886 0.0495 MDMin: 150 16:57:24 -1774.428948 0.0520 MDMin: 151 16:57:25 -1774.429002 0.0545 MDMin: 152 16:57:26 -1774.429046 0.0569 MDMin: 153 16:57:27 -1774.429094 0.0599 MDMin: 154 16:57:27 -1774.429150 0.0638 MDMin: 155 16:57:28 -1774.429205 0.0684 MDMin: 156 16:57:29 -1774.429251 0.0729 MDMin: 157 16:57:30 -1774.429293 0.0778 MDMin: 158 16:57:30 -1774.429341 0.0840 MDMin: 159 16:57:31 -1774.429392 0.0917 MDMin: 160 16:57:32 -1774.429439 0.0998 MDMin: 161 16:57:32 -1774.429481 0.1079 MDMin: 162 16:57:33 -1774.429522 0.1167 MDMin: 163 16:57:33 -1774.429567 0.1271 MDMin: 164 16:57:34 -1774.429613 0.1383 MDMin: 165 16:57:35 -1774.429654 0.1488 MDMin: 166 16:57:35 -1774.429692 0.1582 MDMin: 167 16:57:36 -1774.429731 0.1670 MDMin: 168 16:57:36 -1774.429772 0.1743 MDMin: 169 16:57:37 -1774.429812 0.1786 MDMin: 170 16:57:37 -1774.429847 0.1793 MDMin: 171 16:57:38 -1774.429882 0.1766 MDMin: 172 16:57:38 -1774.429918 0.1698 MDMin: 173 16:57:38 -1774.429954 0.1591 MDMin: 174 16:57:39 -1774.429988 0.1466 MDMin: 175 16:57:40 -1774.430019 0.1338 MDMin: 176 16:57:40 -1774.430051 0.1202 MDMin: 177 16:57:41 -1774.430084 0.1060 MDMin: 178 16:57:42 -1774.430116 0.0932 MDMin: 179 16:57:42 -1774.430144 0.0826 MDMin: 180 16:57:43 -1774.430173 0.0726 MDMin: 181 16:57:44 -1774.430204 0.0627 MDMin: 182 16:57:44 -1774.430233 0.0541 MDMin: 183 16:57:45 -1774.430259 0.0474 MDMin: 184 16:57:46 -1774.430285 0.0414 MDMin: 185 16:57:46 -1774.430313 0.0355 MDMin: 186 16:57:47 -1774.430340 0.0304 MDMin: 187 16:57:47 -1774.430364 0.0298 MDMin: 188 16:57:48 -1774.430387 0.0301 MDMin: 189 16:57:48 -1774.430412 0.0302 MDMin: 190 16:57:49 -1774.430438 0.0304 MDMin: 191 16:57:50 -1774.430461 0.0304 MDMin: 192 16:57:51 -1774.430480 0.0304 MDMin: 193 16:57:51 -1774.430503 0.0303 MDMin: 194 16:57:52 -1774.430527 0.0302 MDMin: 195 16:57:52 -1774.430548 0.0301 MDMin: 196 16:57:53 -1774.430566 0.0299 MDMin: 197 16:57:53 -1774.430585 0.0298 MDMin: 198 16:57:54 -1774.430608 0.0296 MDMin: 199 16:57:55 -1774.430629 0.0293 MDMin: 200 16:57:55 -1774.430644 0.0292 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1774.519225 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7129377822111564 Migration Energy: 0.5373660466286765 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:57:57 -2821.303483 0.6768 MDMin: 1 16:57:58 -2821.361547 0.5137 MDMin: 2 16:57:58 -2821.458106 0.3017 MDMin: 3 16:57:59 -2821.505514 0.1568 MDMin: 4 16:58:00 -2821.517776 0.1074 MDMin: 5 16:58:00 -2821.520562 0.1027 MDMin: 6 16:58:01 -2821.523461 0.0949 MDMin: 7 16:58:01 -2821.524536 0.0847 MDMin: 8 16:58:02 -2821.525524 0.0780 MDMin: 9 16:58:03 -2821.526166 0.0659 MDMin: 10 16:58:03 -2821.526456 0.0621 MDMin: 11 16:58:04 -2821.526796 0.0560 MDMin: 12 16:58:05 -2821.527089 0.0577 MDMin: 13 16:58:06 -2821.527237 0.0484 MDMin: 14 16:58:07 -2821.527384 0.0447 MDMin: 15 16:58:08 -2821.527568 0.0499 MDMin: 16 16:58:09 -2821.527678 0.0451 MDMin: 17 16:58:10 -2821.527767 0.0448 MDMin: 18 16:58:10 -2821.527873 0.0440 MDMin: 19 16:58:11 -2821.527934 0.0477 MDMin: 20 16:58:12 -2821.527977 0.0406 MDMin: 21 16:58:13 -2821.528019 0.0489 MDMin: 22 16:58:14 -2821.528053 0.0386 MDMin: 23 16:58:15 -2821.528087 0.0378 MDMin: 24 16:58:15 -2821.528135 0.0489 MDMin: 25 16:58:16 -2821.528157 0.0403 MDMin: 26 16:58:16 -2821.528174 0.0485 MDMin: 27 16:58:17 -2821.528185 0.0425 MDMin: 28 16:58:18 -2821.528198 0.0429 MDMin: 29 16:58:19 -2821.528224 0.0446 MDMin: 30 16:58:19 -2821.528253 0.0507 MDMin: 31 16:58:20 -2821.528277 0.0634 MDMin: 32 16:58:20 -2821.528285 0.0572 MDMin: 33 16:58:21 -2821.528286 0.0515 MDMin: 34 16:58:22 -2821.528289 0.0425 MDMin: 35 16:58:23 -2821.528289 0.0403 MDMin: 36 16:58:24 -2821.528274 0.0615 MDMin: 37 16:58:25 -2821.528275 0.0620 MDMin: 38 16:58:25 -2821.528276 0.0636 MDMin: 39 16:58:26 -2821.528269 0.0692 MDMin: 40 16:58:27 -2821.528255 0.0800 MDMin: 41 16:58:27 -2821.528245 0.0873 MDMin: 42 16:58:28 -2821.528241 0.0901 MDMin: 43 16:58:28 -2821.528232 0.0958 MDMin: 44 16:58:29 -2821.528218 0.1008 MDMin: 45 16:58:29 -2821.528201 0.1005 MDMin: 46 16:58:30 -2821.528189 0.0991 MDMin: 47 16:58:30 -2821.528184 0.1064 MDMin: 48 16:58:31 -2821.528174 0.1209 MDMin: 49 16:58:32 -2821.528160 0.1433 MDMin: 50 16:58:32 -2821.528145 0.1692 MDMin: 51 16:58:33 -2821.528135 0.1859 MDMin: 52 16:58:34 -2821.528129 0.1948 MDMin: 53 16:58:35 -2821.528120 0.2080 MDMin: 54 16:58:35 -2821.528105 0.2194 MDMin: 55 16:58:36 -2821.528090 0.2169 MDMin: 56 16:58:37 -2821.528082 0.2087 MDMin: 57 16:58:38 -2821.528077 0.2021 MDMin: 58 16:58:39 -2821.528067 0.1825 MDMin: 59 16:58:39 -2821.528051 0.1421 MDMin: 60 16:58:40 -2821.528029 0.0898 MDMin: 61 16:58:41 -2821.527803 0.0475 MDMin: 62 16:58:41 -2821.527748 0.0463 MDMin: 63 16:58:42 -2821.527548 0.0415 MDMin: 64 16:58:43 -2821.527473 0.0400 MDMin: 65 16:58:44 -2821.527288 0.0360 MDMin: 66 16:58:44 -2821.527029 0.0384 MDMin: 67 16:58:45 -2821.526770 0.0440 MDMin: 68 16:58:46 -2821.526673 0.0473 MDMin: 69 16:58:46 -2821.526619 0.0494 MDMin: 70 16:58:47 -2821.526501 0.0545 MDMin: 71 16:58:48 -2821.526342 0.0624 MDMin: 72 16:58:49 -2821.526170 0.0726 MDMin: 73 16:58:49 -2821.526023 0.0816 MDMin: 74 16:58:50 -2821.525952 0.0874 MDMin: 75 16:58:51 -2821.525935 0.0932 MDMin: 76 16:58:52 -2821.525893 0.1102 MDMin: 77 16:58:52 -2821.525851 0.1348 MDMin: 78 16:58:53 -2821.525822 0.1601 MDMin: 79 16:58:54 -2821.525809 0.1759 MDMin: 80 16:58:55 -2821.525801 0.1902 MDMin: 81 16:58:56 -2821.525792 0.2086 MDMin: 82 16:58:56 -2821.525789 0.2251 MDMin: 83 16:58:57 -2821.525791 0.2309 MDMin: 84 16:58:58 -2821.525795 0.2293 MDMin: 85 16:58:58 -2821.525801 0.2220 MDMin: 86 16:58:59 -2821.525813 0.2028 MDMin: 87 16:59:00 -2821.525830 0.1751 MDMin: 88 16:59:01 -2821.525842 0.1575 MDMin: 89 16:59:02 -2821.525855 0.1409 MDMin: 90 16:59:03 -2821.525877 0.1167 MDMin: 91 16:59:03 -2821.525906 0.0916 MDMin: 92 16:59:03 -2821.525926 0.0792 MDMin: 93 16:59:04 -2821.525940 0.0717 MDMin: 94 16:59:05 -2821.525968 0.0592 MDMin: 95 16:59:05 -2821.526013 0.0437 MDMin: 96 16:59:06 -2821.526057 0.0331 MDMin: 97 16:59:07 -2821.526072 0.0306 MDMin: 98 16:59:07 -2821.526105 0.0255 MDMin: 99 16:59:08 -2821.526071 0.1493 MDMin: 100 16:59:08 -2821.526012 0.1457 MDMin: 101 16:59:09 -2821.525918 0.1336 MDMin: 102 16:59:10 -2821.525814 0.1086 MDMin: 103 16:59:10 -2821.525742 0.0754 MDMin: 104 16:59:10 -2821.525733 0.0691 MDMin: 105 16:59:11 -2821.525730 0.0664 MDMin: 106 16:59:11 -2821.525725 0.0579 MDMin: 107 16:59:12 -2821.525731 0.0469 MDMin: 108 16:59:12 -2821.525746 0.0392 MDMin: 109 16:59:13 -2821.525755 0.0361 MDMin: 110 16:59:13 -2821.525777 0.0309 MDMin: 111 16:59:13 -2821.525822 0.0268 MDMin: 112 16:59:14 -2821.525885 0.0274 MDMin: 113 16:59:15 -2821.525914 0.0276 MDMin: 114 16:59:15 -2821.525938 0.0278 MDMin: 115 16:59:16 -2821.525989 0.0281 MDMin: 116 16:59:16 -2821.526072 0.0285 MDMin: 117 16:59:17 -2821.526175 0.0289 MDMin: 118 16:59:18 -2821.526222 0.0290 MDMin: 119 16:59:18 -2821.526247 0.0291 MDMin: 120 16:59:19 -2821.526310 0.0293 MDMin: 121 16:59:20 -2821.526411 0.0296 MDMin: 122 16:59:21 -2821.526543 0.0300 MDMin: 123 16:59:21 -2821.526633 0.0303 MDMin: 124 16:59:22 -2821.526658 0.0303 MDMin: 125 16:59:23 -2821.526732 0.0306 MDMin: 126 16:59:23 -2821.526819 0.0309 MDMin: 127 16:59:24 -2821.526882 0.0311 MDMin: 128 16:59:24 -2821.526926 0.0313 MDMin: 129 16:59:25 -2821.526989 0.0316 MDMin: 130 16:59:25 -2821.527074 0.0320 MDMin: 131 16:59:26 -2821.527156 0.0324 MDMin: 132 16:59:27 -2821.527205 0.0327 MDMin: 133 16:59:27 -2821.527254 0.0330 MDMin: 134 16:59:29 -2821.527324 0.0334 MDMin: 135 16:59:29 -2821.527406 0.0340 MDMin: 136 16:59:30 -2821.527472 0.0346 MDMin: 137 16:59:30 -2821.527515 0.0350 MDMin: 138 16:59:31 -2821.527572 0.0356 MDMin: 139 16:59:31 -2821.527646 0.0365 MDMin: 140 16:59:32 -2821.527720 0.0374 MDMin: 141 16:59:33 -2821.527770 0.0382 MDMin: 142 16:59:33 -2821.527815 0.0389 MDMin: 143 16:59:34 -2821.527875 0.0400 MDMin: 144 16:59:34 -2821.527946 0.0415 MDMin: 145 16:59:34 -2821.528007 0.0430 MDMin: 146 16:59:34 -2821.528050 0.0441 MDMin: 147 16:59:35 -2821.528098 0.0456 MDMin: 148 16:59:36 -2821.528159 0.0477 MDMin: 149 16:59:36 -2821.528222 0.0502 MDMin: 150 16:59:37 -2821.528271 0.0526 MDMin: 151 16:59:38 -2821.528312 0.0548 MDMin: 152 16:59:38 -2821.528361 0.0578 MDMin: 153 16:59:38 -2821.528419 0.0619 MDMin: 154 16:59:39 -2821.528473 0.0664 MDMin: 155 16:59:40 -2821.528515 0.0706 MDMin: 156 16:59:41 -2821.528556 0.0753 MDMin: 157 16:59:41 -2821.528605 0.0815 MDMin: 158 16:59:41 -2821.528656 0.0890 MDMin: 159 16:59:42 -2821.528702 0.0966 MDMin: 160 16:59:42 -2821.528741 0.1037 MDMin: 161 16:59:43 -2821.528781 0.1118 MDMin: 162 16:59:43 -2821.528826 0.1215 MDMin: 163 16:59:44 -2821.528872 0.1316 MDMin: 164 16:59:45 -2821.528911 0.1405 MDMin: 165 16:59:46 -2821.528947 0.1482 MDMin: 166 16:59:46 -2821.528985 0.1556 MDMin: 167 16:59:47 -2821.529027 0.1615 MDMin: 168 16:59:47 -2821.529065 0.1645 MDMin: 169 16:59:48 -2821.529099 0.1645 MDMin: 170 16:59:49 -2821.529132 0.1617 MDMin: 171 16:59:49 -2821.529168 0.1553 MDMin: 172 16:59:50 -2821.529205 0.1457 MDMin: 173 16:59:51 -2821.529237 0.1352 MDMin: 174 16:59:51 -2821.529266 0.1245 MDMin: 175 16:59:52 -2821.529298 0.1126 MDMin: 176 16:59:53 -2821.529332 0.1000 MDMin: 177 16:59:53 -2821.529362 0.0890 MDMin: 178 16:59:54 -2821.529389 0.0799 MDMin: 179 16:59:55 -2821.529417 0.0709 MDMin: 180 16:59:56 -2821.529448 0.0618 MDMin: 181 16:59:57 -2821.529477 0.0539 MDMin: 182 16:59:58 -2821.529502 0.0478 MDMin: 183 16:59:58 -2821.529527 0.0423 MDMin: 184 16:59:59 -2821.529554 0.0366 MDMin: 185 17:00:00 -2821.529582 0.0316 MDMin: 186 17:00:01 -2821.529605 0.0285 MDMin: 187 17:00:02 -2821.529627 0.0288 MDMin: 188 17:00:03 -2821.529652 0.0291 MDMin: 189 17:00:04 -2821.529678 0.0293 MDMin: 190 17:00:04 -2821.529700 0.0294 MDMin: 191 17:00:05 -2821.529718 0.0294 MDMin: 192 17:00:05 -2821.529740 0.0294 MDMin: 193 17:00:05 -2821.529765 0.0294 MDMin: 194 17:00:06 -2821.529786 0.0293 MDMin: 195 17:00:06 -2821.529802 0.0293 MDMin: 196 17:00:06 -2821.529821 0.0292 MDMin: 197 17:00:06 -2821.529843 0.0290 MDMin: 198 17:00:07 -2821.529864 0.0288 MDMin: 199 17:00:07 -2821.529879 0.0287 MDMin: 200 17:00:08 -2821.529895 0.0286 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2821.618222 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7127317249405678 Migration Energy: 0.5370907378301126 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5380964553380636, 1.7134016795564548] [6, 0.5373660466286765, 1.7129377822111564] [7, 0.5370907378301126, 1.7127317249405678] [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: [0.5380964553380636, 0.5373660466286765] Fitting Results: (array([0.53636274, 0.21671467]), 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: [0.5373660466286765, 0.5370907378301126] Fitting Results: (array([0.5366225 , 0.16060692]), 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: [0.5380964553380636, 0.5373660466286765, 0.5370907378301126] Fitting Results: (array([0.53647919, 0.20042861]), array([2.61711345e-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: [1.7134016795564548, 1.7129377822111564] 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: [1.7129377822111564, 1.7127317249405678] Fitting Results: (array([1.71238127, 0.12020765]), 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: [1.7134016795564548, 1.7129377822111564, 1.7127317249405678] Fitting Results: (array([1.71233674, 0.13257992]), array([2.52628541e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5366224960939725, 0.00014330919219107674] Vacancy Formation Energy: [1.712381265330748, 4.45250053002777e-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" 0.5366224960939725 "source-unit" "eV" "source-std-uncert-value" 0.00014330919219107674 } "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" 1.712381265330748 "source-unit" "eV" "source-std-uncert-value" 4.45250053002777e-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" -8.244870201470397 "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" ] } } ]