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_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 bcc [2.855324894189835] 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 -1023.921083 0.6749 MDMin: 1 16:53:21 -1023.978822 0.5129 MDMin: 2 16:53:21 -1024.074894 0.3017 MDMin: 3 16:53:21 -1024.122186 0.1571 MDMin: 4 16:53:21 -1024.134613 0.1079 MDMin: 5 16:53:21 -1024.137354 0.1030 MDMin: 6 16:53:21 -1024.140203 0.0955 MDMin: 7 16:53:22 -1024.141225 0.0853 MDMin: 8 16:53:22 -1024.142116 0.0785 MDMin: 9 16:53:22 -1024.142657 0.0667 MDMin: 10 16:53:22 -1024.142888 0.0630 MDMin: 11 16:53:22 -1024.143194 0.0618 MDMin: 12 16:53:22 -1024.143345 0.0541 MDMin: 13 16:53:22 -1024.143496 0.0499 MDMin: 14 16:53:22 -1024.143664 0.0435 MDMin: 15 16:53:22 -1024.143772 0.0495 MDMin: 16 16:53:23 -1024.143816 0.0414 MDMin: 17 16:53:23 -1024.143866 0.0462 MDMin: 18 16:53:24 -1024.143902 0.0436 MDMin: 19 16:53:24 -1024.143941 0.0433 MDMin: 20 16:53:25 -1024.143980 0.0467 MDMin: 21 16:53:26 -1024.144003 0.0436 MDMin: 22 16:53:26 -1024.144029 0.0476 MDMin: 23 16:53:27 -1024.144039 0.0475 MDMin: 24 16:53:28 -1024.144048 0.0446 MDMin: 25 16:53:29 -1024.144053 0.0432 MDMin: 26 16:53:30 -1024.144066 0.0395 MDMin: 27 16:53:31 -1024.144077 0.0417 MDMin: 28 16:53:31 -1024.144078 0.0514 MDMin: 29 16:53:32 -1024.144067 0.0682 MDMin: 30 16:53:33 -1024.144051 0.0897 MDMin: 31 16:53:33 -1024.144035 0.1084 MDMin: 32 16:53:34 -1024.144029 0.1155 MDMin: 33 16:53:34 -1024.144026 0.1184 MDMin: 34 16:53:35 -1024.144019 0.1229 MDMin: 35 16:53:36 -1024.144009 0.1245 MDMin: 36 16:53:37 -1024.143997 0.1279 MDMin: 37 16:53:38 -1024.143990 0.1460 MDMin: 38 16:53:39 -1024.143986 0.1582 MDMin: 39 16:53:39 -1024.143979 0.1777 MDMin: 40 16:53:40 -1024.143969 0.2030 MDMin: 41 16:53:41 -1024.143959 0.2241 MDMin: 42 16:53:42 -1024.143953 0.2330 MDMin: 43 16:53:43 -1024.143949 0.2370 MDMin: 44 16:53:43 -1024.143942 0.2365 MDMin: 45 16:53:45 -1024.143933 0.2233 MDMin: 46 16:53:45 -1024.143925 0.2030 MDMin: 47 16:53:47 -1024.143921 0.1906 MDMin: 48 16:53:48 -1024.143915 0.1677 MDMin: 49 16:53:49 -1024.143906 0.1327 MDMin: 50 16:53:50 -1024.143894 0.0691 MDMin: 51 16:53:51 -1024.143838 0.0672 MDMin: 52 16:53:52 -1024.143652 0.0603 MDMin: 53 16:53:53 -1024.143465 0.0541 MDMin: 54 16:53:54 -1024.143320 0.0495 MDMin: 55 16:53:55 -1024.143182 0.0452 MDMin: 56 16:53:56 -1024.143020 0.0401 MDMin: 57 16:53:57 -1024.142852 0.0420 MDMin: 58 16:53:58 -1024.142722 0.0453 MDMin: 59 16:53:59 -1024.142614 0.0485 MDMin: 60 16:54:00 -1024.142490 0.0527 MDMin: 61 16:54:01 -1024.142357 0.0579 MDMin: 62 16:54:02 -1024.142243 0.0633 MDMin: 63 16:54:03 -1024.142157 0.0681 MDMin: 64 16:54:04 -1024.142073 0.0732 MDMin: 65 16:54:05 -1024.141981 0.0793 MDMin: 66 16:54:05 -1024.141895 0.0855 MDMin: 67 16:54:06 -1024.141826 0.0906 MDMin: 68 16:54:07 -1024.141769 0.1030 MDMin: 69 16:54:08 -1024.141713 0.1210 MDMin: 70 16:54:09 -1024.141658 0.1432 MDMin: 71 16:54:10 -1024.141610 0.1667 MDMin: 72 16:54:11 -1024.141572 0.1884 MDMin: 73 16:54:12 -1024.141539 0.2083 MDMin: 74 16:54:13 -1024.141509 0.2269 MDMin: 75 16:54:14 -1024.141482 0.2408 MDMin: 76 16:54:15 -1024.141461 0.2463 MDMin: 77 16:54:16 -1024.141445 0.2434 MDMin: 78 16:54:17 -1024.141432 0.2329 MDMin: 79 16:54:18 -1024.141421 0.2138 MDMin: 80 16:54:19 -1024.141414 0.1900 MDMin: 81 16:54:20 -1024.141409 0.1674 MDMin: 82 16:54:21 -1024.141407 0.1455 MDMin: 83 16:54:21 -1024.141407 0.1228 MDMin: 84 16:54:22 -1024.141410 0.1029 MDMin: 85 16:54:23 -1024.141414 0.0887 MDMin: 86 16:54:23 -1024.141419 0.0764 MDMin: 87 16:54:24 -1024.141428 0.0639 MDMin: 88 16:54:25 -1024.141439 0.0530 MDMin: 89 16:54:27 -1024.141449 0.0457 MDMin: 90 16:54:27 -1024.141460 0.0398 MDMin: 91 16:54:29 -1024.141475 0.0335 MDMin: 92 16:54:30 -1024.141493 0.0278 MDMin: 93 16:54:30 -1024.141508 0.0252 MDMin: 94 16:54:31 -1024.141523 0.0258 MDMin: 95 16:54:32 -1024.141541 0.0264 MDMin: 96 16:54:33 -1024.141565 0.0270 MDMin: 97 16:54:34 -1024.141548 0.1462 MDMin: 98 16:54:34 -1024.141516 0.1461 MDMin: 99 16:54:35 -1024.141458 0.1420 MDMin: 100 16:54:36 -1024.141393 0.1275 MDMin: 101 16:54:37 -1024.141350 0.0978 MDMin: 102 16:54:38 -1024.141348 0.0792 MDMin: 103 16:54:38 -1024.141350 0.0764 MDMin: 104 16:54:39 -1024.141364 0.0649 MDMin: 105 16:54:41 -1024.141368 0.0624 MDMin: 106 16:54:41 -1024.141390 0.0533 MDMin: 107 16:54:42 -1024.141407 0.0481 MDMin: 108 16:54:43 -1024.141433 0.0422 MDMin: 109 16:54:44 -1024.141473 0.0351 MDMin: 110 16:54:45 -1024.141519 0.0291 MDMin: 111 16:54:46 -1024.141550 0.0272 MDMin: 112 16:54:47 -1024.141586 0.0275 MDMin: 113 16:54:48 -1024.141642 0.0279 MDMin: 114 16:54:49 -1024.141709 0.0283 MDMin: 115 16:54:49 -1024.141757 0.0286 MDMin: 116 16:54:50 -1024.141795 0.0288 MDMin: 117 16:54:51 -1024.141854 0.0290 MDMin: 118 16:54:52 -1024.141935 0.0293 MDMin: 119 16:54:53 -1024.142010 0.0295 MDMin: 120 16:54:53 -1024.142053 0.0297 MDMin: 121 16:54:54 -1024.142107 0.0298 MDMin: 122 16:54:55 -1024.142186 0.0300 MDMin: 123 16:54:56 -1024.142273 0.0302 MDMin: 124 16:54:57 -1024.142332 0.0304 MDMin: 125 16:54:58 -1024.142377 0.0305 MDMin: 126 16:54:58 -1024.142445 0.0306 MDMin: 127 16:54:59 -1024.142535 0.0308 MDMin: 128 16:55:00 -1024.142618 0.0311 MDMin: 129 16:55:00 -1024.142666 0.0312 MDMin: 130 16:55:01 -1024.142721 0.0314 MDMin: 131 16:55:02 -1024.142798 0.0316 MDMin: 132 16:55:02 -1024.142884 0.0319 MDMin: 133 16:55:04 -1024.142949 0.0322 MDMin: 134 16:55:04 -1024.142995 0.0324 MDMin: 135 16:55:05 -1024.143058 0.0327 MDMin: 136 16:55:07 -1024.143140 0.0331 MDMin: 137 16:55:08 -1024.143218 0.0337 MDMin: 138 16:55:08 -1024.143269 0.0340 MDMin: 139 16:55:09 -1024.143318 0.0344 MDMin: 140 16:55:10 -1024.143385 0.0350 MDMin: 141 16:55:11 -1024.143462 0.0358 MDMin: 142 16:55:13 -1024.143527 0.0366 MDMin: 143 16:55:14 -1024.143572 0.0372 MDMin: 144 16:55:14 -1024.143625 0.0380 MDMin: 145 16:55:14 -1024.143693 0.0391 MDMin: 146 16:55:15 -1024.143761 0.0404 MDMin: 147 16:55:15 -1024.143813 0.0416 MDMin: 148 16:55:16 -1024.143857 0.0427 MDMin: 149 16:55:17 -1024.143912 0.0443 MDMin: 150 16:55:18 -1024.143976 0.0464 MDMin: 151 16:55:19 -1024.144034 0.0487 MDMin: 152 16:55:20 -1024.144079 0.0507 MDMin: 153 16:55:20 -1024.144123 0.0529 MDMin: 154 16:55:21 -1024.144177 0.0561 MDMin: 155 16:55:22 -1024.144235 0.0601 MDMin: 156 16:55:23 -1024.144283 0.0641 MDMin: 157 16:55:23 -1024.144324 0.0680 MDMin: 158 16:55:24 -1024.144369 0.0730 MDMin: 159 16:55:25 -1024.144420 0.0797 MDMin: 160 16:55:26 -1024.144470 0.0873 MDMin: 161 16:55:27 -1024.144512 0.0949 MDMin: 162 16:55:27 -1024.144551 0.1028 MDMin: 163 16:55:28 -1024.144594 0.1124 MDMin: 164 16:55:29 -1024.144639 0.1239 MDMin: 165 16:55:30 -1024.144683 0.1358 MDMin: 166 16:55:31 -1024.144720 0.1468 MDMin: 167 16:55:32 -1024.144757 0.1576 MDMin: 168 16:55:33 -1024.144797 0.1685 MDMin: 169 16:55:33 -1024.144837 0.1780 MDMin: 170 16:55:34 -1024.144874 0.1841 MDMin: 171 16:55:35 -1024.144908 0.1863 MDMin: 172 16:55:36 -1024.144942 0.1847 MDMin: 173 16:55:37 -1024.144978 0.1781 MDMin: 174 16:55:37 -1024.145012 0.1670 MDMin: 175 16:55:39 -1024.145043 0.1540 MDMin: 176 16:55:40 -1024.145073 0.1397 MDMin: 177 16:55:40 -1024.145105 0.1238 MDMin: 178 16:55:41 -1024.145137 0.1079 MDMin: 179 16:55:42 -1024.145166 0.0944 MDMin: 180 16:55:43 -1024.145192 0.0828 MDMin: 181 16:55:44 -1024.145220 0.0715 MDMin: 182 16:55:45 -1024.145250 0.0606 MDMin: 183 16:55:46 -1024.145277 0.0519 MDMin: 184 16:55:46 -1024.145301 0.0451 MDMin: 185 16:55:47 -1024.145326 0.0387 MDMin: 186 16:55:48 -1024.145353 0.0324 MDMin: 187 16:55:48 -1024.145379 0.0303 MDMin: 188 16:55:49 -1024.145400 0.0306 MDMin: 189 16:55:50 -1024.145422 0.0307 MDMin: 190 16:55:51 -1024.145447 0.0308 MDMin: 191 16:55:52 -1024.145472 0.0308 MDMin: 192 16:55:54 -1024.145491 0.0308 MDMin: 193 16:55:54 -1024.145510 0.0307 MDMin: 194 16:55:55 -1024.145532 0.0306 MDMin: 195 16:55:56 -1024.145556 0.0304 MDMin: 196 16:55:57 -1024.145573 0.0302 MDMin: 197 16:55:58 -1024.145589 0.0300 MDMin: 198 16:55:58 -1024.145609 0.0298 MDMin: 199 16:56:00 -1024.145632 0.0295 MDMin: 200 16:56:01 -1024.145649 0.0293 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1024.234840 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7134027746449192 Migration Energy: 0.5380971744996259 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:56:06 -1774.204743 0.6768 MDMin: 1 16:56:07 -1774.262784 0.5133 MDMin: 2 16:56:08 -1774.359292 0.3016 MDMin: 3 16:56:09 -1774.406635 0.1565 MDMin: 4 16:56:09 -1774.418849 0.1073 MDMin: 5 16:56:10 -1774.421630 0.1025 MDMin: 6 16:56:11 -1774.424523 0.0948 MDMin: 7 16:56:12 -1774.425586 0.0846 MDMin: 8 16:56:12 -1774.426551 0.0780 MDMin: 9 16:56:13 -1774.427164 0.0660 MDMin: 10 16:56:15 -1774.427436 0.0622 MDMin: 11 16:56:16 -1774.427765 0.0560 MDMin: 12 16:56:16 -1774.428039 0.0577 MDMin: 13 16:56:18 -1774.428169 0.0483 MDMin: 14 16:56:19 -1774.428299 0.0446 MDMin: 15 16:56:19 -1774.428462 0.0499 MDMin: 16 16:56:20 -1774.428557 0.0447 MDMin: 17 16:56:20 -1774.428633 0.0443 MDMin: 18 16:56:20 -1774.428721 0.0439 MDMin: 19 16:56:21 -1774.428772 0.0471 MDMin: 20 16:56:22 -1774.428800 0.0406 MDMin: 21 16:56:24 -1774.428834 0.0483 MDMin: 22 16:56:25 -1774.428853 0.0397 MDMin: 23 16:56:26 -1774.428878 0.0373 MDMin: 24 16:56:26 -1774.428913 0.0486 MDMin: 25 16:56:27 -1774.428926 0.0392 MDMin: 26 16:56:28 -1774.428938 0.0482 MDMin: 27 16:56:29 -1774.428944 0.0416 MDMin: 28 16:56:30 -1774.428953 0.0421 MDMin: 29 16:56:31 -1774.428969 0.0440 MDMin: 30 16:56:32 -1774.428987 0.0501 MDMin: 31 16:56:32 -1774.428997 0.0629 MDMin: 32 16:56:33 -1774.428997 0.0821 MDMin: 33 16:56:33 -1774.428990 0.1039 MDMin: 34 16:56:34 -1774.428978 0.1198 MDMin: 35 16:56:35 -1774.428968 0.1219 MDMin: 36 16:56:36 -1774.428966 0.1212 MDMin: 37 16:56:37 -1774.428960 0.1168 MDMin: 38 16:56:37 -1774.428951 0.1342 MDMin: 39 16:56:38 -1774.428943 0.1565 MDMin: 40 16:56:39 -1774.428938 0.1716 MDMin: 41 16:56:41 -1774.428933 0.1864 MDMin: 42 16:56:41 -1774.428926 0.2045 MDMin: 43 16:56:41 -1774.428918 0.2214 MDMin: 44 16:56:43 -1774.428912 0.2307 MDMin: 45 16:56:44 -1774.428907 0.2333 MDMin: 46 16:56:45 -1774.428901 0.2306 MDMin: 47 16:56:46 -1774.428894 0.2181 MDMin: 48 16:56:47 -1774.428886 0.1975 MDMin: 49 16:56:48 -1774.428881 0.1799 MDMin: 50 16:56:49 -1774.428876 0.1608 MDMin: 51 16:56:50 -1774.428869 0.1357 MDMin: 52 16:56:51 -1774.428810 0.0657 MDMin: 53 16:56:52 -1774.428730 0.0629 MDMin: 54 16:56:53 -1774.428540 0.0559 MDMin: 55 16:56:54 -1774.428251 0.0460 MDMin: 56 16:56:55 -1774.427922 0.0375 MDMin: 57 16:56:56 -1774.427776 0.0411 MDMin: 58 16:56:56 -1774.427730 0.0425 MDMin: 59 16:56:57 -1774.427592 0.0469 MDMin: 60 16:56:58 -1774.427438 0.0526 MDMin: 61 16:56:58 -1774.427311 0.0584 MDMin: 62 16:56:59 -1774.427224 0.0630 MDMin: 63 16:57:00 -1774.427136 0.0682 MDMin: 64 16:57:02 -1774.427036 0.0747 MDMin: 65 16:57:02 -1774.426939 0.0814 MDMin: 66 16:57:03 -1774.426867 0.0864 MDMin: 67 16:57:04 -1774.426812 0.0901 MDMin: 68 16:57:05 -1774.426756 0.0988 MDMin: 69 16:57:06 -1774.426697 0.1177 MDMin: 70 16:57:07 -1774.426647 0.1385 MDMin: 71 16:57:08 -1774.426610 0.1575 MDMin: 72 16:57:08 -1774.426578 0.1763 MDMin: 73 16:57:09 -1774.426548 0.1971 MDMin: 74 16:57:10 -1774.426519 0.2175 MDMin: 75 16:57:11 -1774.426498 0.2323 MDMin: 76 16:57:12 -1774.426482 0.2400 MDMin: 77 16:57:13 -1774.426469 0.2414 MDMin: 78 16:57:13 -1774.426458 0.2341 MDMin: 79 16:57:14 -1774.426450 0.2181 MDMin: 80 16:57:15 -1774.426446 0.1993 MDMin: 81 16:57:16 -1774.426444 0.1784 MDMin: 82 16:57:16 -1774.426444 0.1532 MDMin: 83 16:57:18 -1774.426446 0.1288 MDMin: 84 16:57:19 -1774.426450 0.1110 MDMin: 85 16:57:20 -1774.426455 0.0964 MDMin: 86 16:57:21 -1774.426464 0.0807 MDMin: 87 16:57:21 -1774.426475 0.0662 MDMin: 88 16:57:22 -1774.426486 0.0566 MDMin: 89 16:57:23 -1774.426496 0.0496 MDMin: 90 16:57:24 -1774.426510 0.0417 MDMin: 91 16:57:24 -1774.426529 0.0339 MDMin: 92 16:57:25 -1774.426546 0.0286 MDMin: 93 16:57:26 -1774.426559 0.0255 MDMin: 94 16:57:27 -1774.426577 0.0259 MDMin: 95 16:57:28 -1774.426602 0.0266 MDMin: 96 16:57:28 -1774.426626 0.0272 MDMin: 97 16:57:29 -1774.426572 0.1409 MDMin: 98 16:57:30 -1774.426537 0.1414 MDMin: 99 16:57:31 -1774.426478 0.1386 MDMin: 100 16:57:32 -1774.426413 0.1264 MDMin: 101 16:57:33 -1774.426374 0.0987 MDMin: 102 16:57:33 -1774.426376 0.0810 MDMin: 103 16:57:34 -1774.426378 0.0782 MDMin: 104 16:57:34 -1774.426394 0.0667 MDMin: 105 16:57:34 -1774.426399 0.0642 MDMin: 106 16:57:35 -1774.426423 0.0551 MDMin: 107 16:57:36 -1774.426442 0.0496 MDMin: 108 16:57:37 -1774.426469 0.0438 MDMin: 109 16:57:38 -1774.426509 0.0368 MDMin: 110 16:57:39 -1774.426556 0.0307 MDMin: 111 16:57:40 -1774.426590 0.0274 MDMin: 112 16:57:41 -1774.426626 0.0277 MDMin: 113 16:57:42 -1774.426681 0.0281 MDMin: 114 16:57:43 -1774.426748 0.0286 MDMin: 115 16:57:44 -1774.426799 0.0289 MDMin: 116 16:57:44 -1774.426838 0.0292 MDMin: 117 16:57:45 -1774.426896 0.0295 MDMin: 118 16:57:45 -1774.426976 0.0299 MDMin: 119 16:57:46 -1774.427050 0.0302 MDMin: 120 16:57:47 -1774.427094 0.0304 MDMin: 121 16:57:47 -1774.427149 0.0306 MDMin: 122 16:57:48 -1774.427226 0.0309 MDMin: 123 16:57:49 -1774.427311 0.0312 MDMin: 124 16:57:49 -1774.427370 0.0314 MDMin: 125 16:57:50 -1774.427417 0.0316 MDMin: 126 16:57:51 -1774.427485 0.0319 MDMin: 127 16:57:51 -1774.427572 0.0322 MDMin: 128 16:57:52 -1774.427651 0.0326 MDMin: 129 16:57:52 -1774.427700 0.0328 MDMin: 130 16:57:53 -1774.427756 0.0331 MDMin: 131 16:57:54 -1774.427833 0.0335 MDMin: 132 16:57:54 -1774.427916 0.0340 MDMin: 133 16:57:56 -1774.427977 0.0344 MDMin: 134 16:57:56 -1774.428025 0.0347 MDMin: 135 16:57:57 -1774.428089 0.0352 MDMin: 136 16:57:57 -1774.428169 0.0359 MDMin: 137 16:57:58 -1774.428243 0.0366 MDMin: 138 16:57:59 -1774.428292 0.0371 MDMin: 139 16:58:00 -1774.428344 0.0377 MDMin: 140 16:58:00 -1774.428412 0.0386 MDMin: 141 16:58:01 -1774.428487 0.0396 MDMin: 142 16:58:02 -1774.428545 0.0406 MDMin: 143 16:58:03 -1774.428591 0.0415 MDMin: 144 16:58:03 -1774.428647 0.0426 MDMin: 145 16:58:04 -1774.428715 0.0442 MDMin: 146 16:58:04 -1774.428780 0.0459 MDMin: 147 16:58:05 -1774.428828 0.0473 MDMin: 148 16:58:06 -1774.428875 0.0489 MDMin: 149 16:58:07 -1774.428932 0.0511 MDMin: 150 16:58:08 -1774.428995 0.0538 MDMin: 151 16:58:08 -1774.429048 0.0566 MDMin: 152 16:58:09 -1774.429092 0.0592 MDMin: 153 16:58:10 -1774.429140 0.0624 MDMin: 154 16:58:11 -1774.429195 0.0668 MDMin: 155 16:58:12 -1774.429250 0.0719 MDMin: 156 16:58:13 -1774.429296 0.0769 MDMin: 157 16:58:14 -1774.429338 0.0823 MDMin: 158 16:58:14 -1774.429385 0.0890 MDMin: 159 16:58:16 -1774.429436 0.0974 MDMin: 160 16:58:17 -1774.429483 0.1063 MDMin: 161 16:58:17 -1774.429524 0.1149 MDMin: 162 16:58:18 -1774.429565 0.1241 MDMin: 163 16:58:19 -1774.429609 0.1349 MDMin: 164 16:58:19 -1774.429655 0.1463 MDMin: 165 16:58:20 -1774.429696 0.1565 MDMin: 166 16:58:20 -1774.429733 0.1651 MDMin: 167 16:58:21 -1774.429771 0.1725 MDMin: 168 16:58:22 -1774.429812 0.1778 MDMin: 169 16:58:23 -1774.429851 0.1795 MDMin: 170 16:58:24 -1774.429886 0.1776 MDMin: 171 16:58:25 -1774.429920 0.1722 MDMin: 172 16:58:26 -1774.429956 0.1628 MDMin: 173 16:58:27 -1774.429992 0.1499 MDMin: 174 16:58:27 -1774.430025 0.1365 MDMin: 175 16:58:28 -1774.430055 0.1237 MDMin: 176 16:58:29 -1774.430087 0.1103 MDMin: 177 16:58:30 -1774.430121 0.0965 MDMin: 178 16:58:30 -1774.430152 0.0846 MDMin: 179 16:58:31 -1774.430179 0.0748 MDMin: 180 16:58:31 -1774.430207 0.0656 MDMin: 181 16:58:32 -1774.430238 0.0564 MDMin: 182 16:58:33 -1774.430268 0.0486 MDMin: 183 16:58:34 -1774.430293 0.0426 MDMin: 184 16:58:35 -1774.430318 0.0372 MDMin: 185 16:58:35 -1774.430346 0.0318 MDMin: 186 16:58:36 -1774.430373 0.0298 MDMin: 187 16:58:37 -1774.430397 0.0300 MDMin: 188 16:58:37 -1774.430419 0.0302 MDMin: 189 16:58:38 -1774.430444 0.0303 MDMin: 190 16:58:39 -1774.430470 0.0304 MDMin: 191 16:58:40 -1774.430492 0.0304 MDMin: 192 16:58:40 -1774.430511 0.0303 MDMin: 193 16:58:41 -1774.430533 0.0302 MDMin: 194 16:58:42 -1774.430558 0.0301 MDMin: 195 16:58:43 -1774.430579 0.0300 MDMin: 196 16:58:44 -1774.430595 0.0298 MDMin: 197 16:58:44 -1774.430615 0.0296 MDMin: 198 16:58:45 -1774.430638 0.0294 MDMin: 199 16:58:46 -1774.430659 0.0292 MDMin: 200 16:58:47 -1774.430673 0.0290 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1774.519221 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7129391039024995 Migration Energy: 0.537369363122707 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:58:52 -2821.303483 0.6768 MDMin: 1 16:58:53 -2821.361547 0.5137 MDMin: 2 16:58:55 -2821.458105 0.3017 MDMin: 3 16:58:56 -2821.505513 0.1568 MDMin: 4 16:58:56 -2821.517776 0.1074 MDMin: 5 16:58:57 -2821.520561 0.1027 MDMin: 6 16:58:59 -2821.523459 0.0949 MDMin: 7 16:59:00 -2821.524535 0.0847 MDMin: 8 16:59:01 -2821.525523 0.0780 MDMin: 9 16:59:02 -2821.526165 0.0659 MDMin: 10 16:59:04 -2821.526456 0.0621 MDMin: 11 16:59:05 -2821.526796 0.0560 MDMin: 12 16:59:06 -2821.527088 0.0577 MDMin: 13 16:59:07 -2821.527236 0.0484 MDMin: 14 16:59:08 -2821.527383 0.0447 MDMin: 15 16:59:09 -2821.527567 0.0499 MDMin: 16 16:59:09 -2821.527677 0.0451 MDMin: 17 16:59:10 -2821.527766 0.0448 MDMin: 18 16:59:11 -2821.527872 0.0440 MDMin: 19 16:59:12 -2821.527933 0.0477 MDMin: 20 16:59:13 -2821.527976 0.0406 MDMin: 21 16:59:14 -2821.528018 0.0489 MDMin: 22 16:59:15 -2821.528051 0.0386 MDMin: 23 16:59:16 -2821.528086 0.0378 MDMin: 24 16:59:17 -2821.528134 0.0489 MDMin: 25 16:59:18 -2821.528156 0.0403 MDMin: 26 16:59:19 -2821.528173 0.0485 MDMin: 27 16:59:20 -2821.528183 0.0425 MDMin: 28 16:59:21 -2821.528197 0.0429 MDMin: 29 16:59:21 -2821.528222 0.0446 MDMin: 30 16:59:22 -2821.528252 0.0507 MDMin: 31 16:59:23 -2821.528275 0.0634 MDMin: 32 16:59:24 -2821.528283 0.0572 MDMin: 33 16:59:25 -2821.528285 0.0515 MDMin: 34 16:59:26 -2821.528288 0.0425 MDMin: 35 16:59:26 -2821.528288 0.0403 MDMin: 36 16:59:28 -2821.528273 0.0614 MDMin: 37 16:59:29 -2821.528274 0.0620 MDMin: 38 16:59:29 -2821.528275 0.0636 MDMin: 39 16:59:29 -2821.528268 0.0692 MDMin: 40 16:59:30 -2821.528253 0.0800 MDMin: 41 16:59:31 -2821.528244 0.0873 MDMin: 42 16:59:32 -2821.528240 0.0900 MDMin: 43 16:59:32 -2821.528230 0.0958 MDMin: 44 16:59:33 -2821.528216 0.1008 MDMin: 45 16:59:34 -2821.528199 0.1005 MDMin: 46 16:59:35 -2821.528188 0.0991 MDMin: 47 16:59:35 -2821.528183 0.1064 MDMin: 48 16:59:36 -2821.528173 0.1209 MDMin: 49 16:59:36 -2821.528159 0.1433 MDMin: 50 16:59:37 -2821.528143 0.1692 MDMin: 51 16:59:38 -2821.528133 0.1858 MDMin: 52 16:59:39 -2821.528128 0.1948 MDMin: 53 16:59:39 -2821.528118 0.2080 MDMin: 54 16:59:40 -2821.528104 0.2194 MDMin: 55 16:59:41 -2821.528089 0.2169 MDMin: 56 16:59:41 -2821.528081 0.2087 MDMin: 57 16:59:42 -2821.528076 0.2021 MDMin: 58 16:59:43 -2821.528066 0.1826 MDMin: 59 16:59:43 -2821.528050 0.1422 MDMin: 60 16:59:44 -2821.528027 0.0900 MDMin: 61 16:59:45 -2821.527808 0.0475 MDMin: 62 16:59:45 -2821.527753 0.0463 MDMin: 63 16:59:45 -2821.527553 0.0415 MDMin: 64 16:59:46 -2821.527476 0.0400 MDMin: 65 16:59:47 -2821.527293 0.0360 MDMin: 66 16:59:48 -2821.527030 0.0385 MDMin: 67 16:59:48 -2821.526743 0.0446 MDMin: 68 16:59:49 -2821.526608 0.0495 MDMin: 69 16:59:50 -2821.526571 0.0511 MDMin: 70 16:59:50 -2821.526459 0.0563 MDMin: 71 16:59:51 -2821.526347 0.0622 MDMin: 72 16:59:51 -2821.526263 0.0674 MDMin: 73 16:59:52 -2821.526199 0.0716 MDMin: 74 16:59:53 -2821.526132 0.0761 MDMin: 75 16:59:54 -2821.526062 0.0805 MDMin: 76 16:59:54 -2821.526002 0.0837 MDMin: 77 16:59:55 -2821.525960 0.0899 MDMin: 78 16:59:55 -2821.525924 0.1027 MDMin: 79 16:59:56 -2821.525889 0.1190 MDMin: 80 16:59:57 -2821.525857 0.1383 MDMin: 81 16:59:58 -2821.525833 0.1576 MDMin: 82 16:59:59 -2821.525817 0.1749 MDMin: 83 17:00:00 -2821.525804 0.1923 MDMin: 84 17:00:01 -2821.525794 0.2097 MDMin: 85 17:00:02 -2821.525789 0.2234 MDMin: 86 17:00:02 -2821.525788 0.2301 MDMin: 87 17:00:03 -2821.525790 0.2303 MDMin: 88 17:00:04 -2821.525795 0.2234 MDMin: 89 17:00:04 -2821.525803 0.2081 MDMin: 90 17:00:05 -2821.525814 0.1886 MDMin: 91 17:00:05 -2821.525825 0.1693 MDMin: 92 17:00:06 -2821.525838 0.1478 MDMin: 93 17:00:07 -2821.525857 0.1249 MDMin: 94 17:00:07 -2821.525875 0.1059 MDMin: 95 17:00:08 -2821.525892 0.0925 MDMin: 96 17:00:09 -2821.525912 0.0791 MDMin: 97 17:00:09 -2821.525939 0.0653 MDMin: 98 17:00:09 -2821.525965 0.0545 MDMin: 99 17:00:10 -2821.525986 0.0476 MDMin: 100 17:00:10 -2821.526010 0.0409 MDMin: 101 17:00:10 -2821.526042 0.0337 MDMin: 102 17:00:11 -2821.526075 0.0279 MDMin: 103 17:00:12 -2821.526099 0.0253 MDMin: 104 17:00:12 -2821.526107 0.1509 MDMin: 105 17:00:13 -2821.526055 0.1477 MDMin: 106 17:00:13 -2821.525964 0.1366 MDMin: 107 17:00:14 -2821.525854 0.1131 MDMin: 108 17:00:15 -2821.525765 0.0811 MDMin: 109 17:00:15 -2821.525748 0.0732 MDMin: 110 17:00:16 -2821.525743 0.0704 MDMin: 111 17:00:16 -2821.525732 0.0610 MDMin: 112 17:00:17 -2821.525729 0.0515 MDMin: 113 17:00:17 -2821.525733 0.0453 MDMin: 114 17:00:18 -2821.525740 0.0405 MDMin: 115 17:00:19 -2821.525755 0.0347 MDMin: 116 17:00:20 -2821.525781 0.0285 MDMin: 117 17:00:20 -2821.525807 0.0267 MDMin: 118 17:00:21 -2821.525828 0.0269 MDMin: 119 17:00:21 -2821.525861 0.0273 MDMin: 120 17:00:22 -2821.525911 0.0277 MDMin: 121 17:00:22 -2821.525962 0.0280 MDMin: 122 17:00:23 -2821.525994 0.0281 MDMin: 123 17:00:23 -2821.526034 0.0283 MDMin: 124 17:00:24 -2821.526095 0.0286 MDMin: 125 17:00:25 -2821.526165 0.0289 MDMin: 126 17:00:25 -2821.526213 0.0290 MDMin: 127 17:00:26 -2821.526252 0.0292 MDMin: 128 17:00:26 -2821.526312 0.0294 MDMin: 129 17:00:27 -2821.526392 0.0296 MDMin: 130 17:00:27 -2821.526465 0.0298 MDMin: 131 17:00:28 -2821.526507 0.0300 MDMin: 132 17:00:28 -2821.526560 0.0301 MDMin: 133 17:00:29 -2821.526636 0.0304 MDMin: 134 17:00:30 -2821.526719 0.0307 MDMin: 135 17:00:30 -2821.526776 0.0309 MDMin: 136 17:00:31 -2821.526820 0.0310 MDMin: 137 17:00:32 -2821.526884 0.0313 MDMin: 138 17:00:32 -2821.526969 0.0317 MDMin: 139 17:00:33 -2821.527045 0.0320 MDMin: 140 17:00:33 -2821.527091 0.0323 MDMin: 141 17:00:33 -2821.527143 0.0326 MDMin: 142 17:00:34 -2821.527216 0.0330 MDMin: 143 17:00:35 -2821.527296 0.0336 MDMin: 144 17:00:35 -2821.527355 0.0341 MDMin: 145 17:00:36 -2821.527399 0.0345 MDMin: 146 17:00:37 -2821.527458 0.0350 MDMin: 147 17:00:37 -2821.527534 0.0358 MDMin: 148 17:00:38 -2821.527605 0.0367 MDMin: 149 17:00:38 -2821.527652 0.0373 MDMin: 150 17:00:39 -2821.527699 0.0380 MDMin: 151 17:00:39 -2821.527762 0.0391 MDMin: 152 17:00:40 -2821.527832 0.0404 MDMin: 153 17:00:40 -2821.527889 0.0416 MDMin: 154 17:00:41 -2821.527931 0.0427 MDMin: 155 17:00:41 -2821.527982 0.0440 MDMin: 156 17:00:41 -2821.528045 0.0460 MDMin: 157 17:00:42 -2821.528107 0.0482 MDMin: 158 17:00:43 -2821.528153 0.0501 MDMin: 159 17:00:43 -2821.528195 0.0521 MDMin: 160 17:00:44 -2821.528247 0.0549 MDMin: 161 17:00:45 -2821.528306 0.0585 MDMin: 162 17:00:45 -2821.528358 0.0624 MDMin: 163 17:00:46 -2821.528399 0.0659 MDMin: 164 17:00:46 -2821.528442 0.0702 MDMin: 165 17:00:46 -2821.528492 0.0759 MDMin: 166 17:00:46 -2821.528544 0.0827 MDMin: 167 17:00:47 -2821.528588 0.0893 MDMin: 168 17:00:47 -2821.528627 0.0959 MDMin: 169 17:00:47 -2821.528669 0.1037 MDMin: 170 17:00:48 -2821.528716 0.1131 MDMin: 171 17:00:48 -2821.528761 0.1229 MDMin: 172 17:00:48 -2821.528799 0.1318 MDMin: 173 17:00:49 -2821.528836 0.1402 MDMin: 174 17:00:49 -2821.528876 0.1489 MDMin: 175 17:00:49 -2821.528918 0.1569 MDMin: 176 17:00:50 -2821.528957 0.1623 MDMin: 177 17:00:50 -2821.528991 0.1650 MDMin: 178 17:00:51 -2821.529025 0.1652 MDMin: 179 17:00:52 -2821.529062 0.1619 MDMin: 180 17:00:52 -2821.529099 0.1550 MDMin: 181 17:00:52 -2821.529131 0.1463 MDMin: 182 17:00:53 -2821.529161 0.1362 MDMin: 183 17:00:53 -2821.529194 0.1241 MDMin: 184 17:00:54 -2821.529228 0.1113 MDMin: 185 17:00:54 -2821.529258 0.0998 MDMin: 186 17:00:55 -2821.529286 0.0898 MDMin: 187 17:00:55 -2821.529315 0.0798 MDMin: 188 17:00:56 -2821.529346 0.0697 MDMin: 189 17:00:56 -2821.529375 0.0611 MDMin: 190 17:00:57 -2821.529400 0.0543 MDMin: 191 17:00:57 -2821.529426 0.0480 MDMin: 192 17:00:58 -2821.529455 0.0415 MDMin: 193 17:00:59 -2821.529482 0.0359 MDMin: 194 17:00:59 -2821.529506 0.0318 MDMin: 195 17:01:00 -2821.529528 0.0286 MDMin: 196 17:01:00 -2821.529554 0.0289 MDMin: 197 17:01:00 -2821.529580 0.0292 MDMin: 198 17:01:01 -2821.529602 0.0293 MDMin: 199 17:01:02 -2821.529622 0.0294 MDMin: 200 17:01:03 -2821.529644 0.0295 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2821.618273 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7127332417267098 Migration Energy: 0.5370389841100405 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5380971744996259, 1.7134027746449192] [6, 0.537369363122707, 1.7129391039024995] [7, 0.5370389841100405, 1.7127332417267098] [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: [0.5380971744996259, 0.537369363122707] Fitting Results: (array([0.53636962, 0.21594403]), 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: [0.537369363122707, 0.5370389841100405] Fitting Results: (array([0.53647708, 0.19273323]), 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: [0.5380971744996259, 0.537369363122707, 0.5370389841100405] Fitting Results: (array([0.5364178 , 0.20920677]), array([4.47875309e-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: [1.7134027746449192, 1.7129391039024995] Fitting Results: (array([1.71230219, 0.13757264]), 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: [1.7129391039024995, 1.7127332417267098] Fitting Results: (array([1.71238311, 0.12009383]), 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: [1.7134027746449192, 1.7129391039024995, 1.7127332417267098] Fitting Results: (array([1.71233847, 0.13249917]), array([2.53980384e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5364770796475526, 5.9284523518776666e-05] Vacancy Formation Energy: [1.7123831139316659, 4.464397545134169e-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" 0.5364770796475526 "source-unit" "eV" "source-std-uncert-value" 5.9284523518776666e-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" 2.855324894189835 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324894189835 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324894189835 "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" 1.7123831139316659 "source-unit" "eV" "source-std-uncert-value" 4.464397545134169e-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" 2.855324894189835 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324894189835 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324894189835 "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" -8.244870204122133 "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" 2.855324894189835 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855324894189835 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855324894189835 "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" ] } } ]