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 Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 bcc [2.8553245961666107] 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 21:28:59 -1023.921085 0.6749 MDMin: 1 21:29:11 -1023.978824 0.5129 MDMin: 2 21:29:20 -1024.074895 0.3017 MDMin: 3 21:29:29 -1024.122187 0.1571 MDMin: 4 21:29:38 -1024.134615 0.1079 MDMin: 5 21:29:48 -1024.137355 0.1030 MDMin: 6 21:29:57 -1024.140205 0.0956 MDMin: 7 21:30:08 -1024.141226 0.0853 MDMin: 8 21:30:17 -1024.142117 0.0785 MDMin: 9 21:30:24 -1024.142658 0.0667 MDMin: 10 21:30:33 -1024.142889 0.0630 MDMin: 11 21:30:43 -1024.143195 0.0618 MDMin: 12 21:30:53 -1024.143346 0.0541 MDMin: 13 21:31:00 -1024.143498 0.0499 MDMin: 14 21:31:07 -1024.143666 0.0435 MDMin: 15 21:31:13 -1024.143774 0.0495 MDMin: 16 21:31:21 -1024.143818 0.0414 MDMin: 17 21:31:28 -1024.143868 0.0462 MDMin: 18 21:31:34 -1024.143904 0.0436 MDMin: 19 21:31:41 -1024.143943 0.0433 MDMin: 20 21:31:49 -1024.143982 0.0467 MDMin: 21 21:31:55 -1024.144004 0.0436 MDMin: 22 21:32:02 -1024.144031 0.0476 MDMin: 23 21:32:10 -1024.144040 0.0475 MDMin: 24 21:32:18 -1024.144049 0.0446 MDMin: 25 21:32:26 -1024.144055 0.0432 MDMin: 26 21:32:36 -1024.144067 0.0395 MDMin: 27 21:32:42 -1024.144078 0.0417 MDMin: 28 21:32:52 -1024.144079 0.0514 MDMin: 29 21:33:00 -1024.144069 0.0682 MDMin: 30 21:33:08 -1024.144053 0.0897 MDMin: 31 21:33:13 -1024.144037 0.1084 MDMin: 32 21:33:20 -1024.144031 0.1155 MDMin: 33 21:33:26 -1024.144027 0.1183 MDMin: 34 21:33:31 -1024.144020 0.1229 MDMin: 35 21:33:37 -1024.144010 0.1245 MDMin: 36 21:33:43 -1024.143999 0.1279 MDMin: 37 21:33:48 -1024.143992 0.1460 MDMin: 38 21:33:53 -1024.143987 0.1581 MDMin: 39 21:33:59 -1024.143980 0.1777 MDMin: 40 21:34:03 -1024.143970 0.2030 MDMin: 41 21:34:08 -1024.143961 0.2241 MDMin: 42 21:34:13 -1024.143955 0.2330 MDMin: 43 21:34:18 -1024.143950 0.2370 MDMin: 44 21:34:23 -1024.143943 0.2365 MDMin: 45 21:34:28 -1024.143934 0.2232 MDMin: 46 21:34:33 -1024.143927 0.2029 MDMin: 47 21:34:37 -1024.143923 0.1904 MDMin: 48 21:34:42 -1024.143916 0.1675 MDMin: 49 21:34:47 -1024.143907 0.1325 MDMin: 50 21:34:52 -1024.143894 0.0691 MDMin: 51 21:34:57 -1024.143838 0.0672 MDMin: 52 21:35:01 -1024.143652 0.0603 MDMin: 53 21:35:05 -1024.143465 0.0541 MDMin: 54 21:35:09 -1024.143320 0.0495 MDMin: 55 21:35:13 -1024.143182 0.0452 MDMin: 56 21:35:17 -1024.143019 0.0401 MDMin: 57 21:35:21 -1024.142852 0.0420 MDMin: 58 21:35:26 -1024.142722 0.0453 MDMin: 59 21:35:30 -1024.142613 0.0485 MDMin: 60 21:35:34 -1024.142490 0.0527 MDMin: 61 21:35:39 -1024.142357 0.0579 MDMin: 62 21:35:43 -1024.142243 0.0633 MDMin: 63 21:35:47 -1024.142157 0.0681 MDMin: 64 21:35:52 -1024.142073 0.0732 MDMin: 65 21:35:56 -1024.141982 0.0793 MDMin: 66 21:36:00 -1024.141895 0.0855 MDMin: 67 21:36:04 -1024.141826 0.0905 MDMin: 68 21:36:08 -1024.141770 0.1029 MDMin: 69 21:36:13 -1024.141714 0.1209 MDMin: 70 21:36:17 -1024.141659 0.1431 MDMin: 71 21:36:22 -1024.141611 0.1666 MDMin: 72 21:36:26 -1024.141573 0.1882 MDMin: 73 21:36:30 -1024.141540 0.2082 MDMin: 74 21:36:35 -1024.141510 0.2268 MDMin: 75 21:36:40 -1024.141483 0.2408 MDMin: 76 21:36:44 -1024.141462 0.2462 MDMin: 77 21:36:48 -1024.141446 0.2435 MDMin: 78 21:36:53 -1024.141433 0.2330 MDMin: 79 21:36:57 -1024.141422 0.2140 MDMin: 80 21:37:02 -1024.141415 0.1902 MDMin: 81 21:37:06 -1024.141411 0.1675 MDMin: 82 21:37:11 -1024.141409 0.1457 MDMin: 83 21:37:15 -1024.141409 0.1230 MDMin: 84 21:37:20 -1024.141411 0.1030 MDMin: 85 21:37:24 -1024.141415 0.0888 MDMin: 86 21:37:29 -1024.141421 0.0765 MDMin: 87 21:37:33 -1024.141429 0.0640 MDMin: 88 21:37:37 -1024.141440 0.0531 MDMin: 89 21:37:42 -1024.141451 0.0458 MDMin: 90 21:37:46 -1024.141462 0.0399 MDMin: 91 21:37:51 -1024.141476 0.0336 MDMin: 92 21:37:56 -1024.141494 0.0278 MDMin: 93 21:37:59 -1024.141510 0.0252 MDMin: 94 21:38:03 -1024.141525 0.0258 MDMin: 95 21:38:05 -1024.141543 0.0264 MDMin: 96 21:38:09 -1024.141567 0.0270 MDMin: 97 21:38:12 -1024.141551 0.1463 MDMin: 98 21:38:15 -1024.141519 0.1461 MDMin: 99 21:38:17 -1024.141461 0.1420 MDMin: 100 21:38:20 -1024.141395 0.1275 MDMin: 101 21:38:23 -1024.141352 0.0977 MDMin: 102 21:38:26 -1024.141350 0.0792 MDMin: 103 21:38:29 -1024.141352 0.0764 MDMin: 104 21:38:32 -1024.141365 0.0649 MDMin: 105 21:38:34 -1024.141369 0.0624 MDMin: 106 21:38:37 -1024.141391 0.0533 MDMin: 107 21:38:40 -1024.141408 0.0481 MDMin: 108 21:38:43 -1024.141433 0.0422 MDMin: 109 21:38:45 -1024.141473 0.0351 MDMin: 110 21:38:48 -1024.141519 0.0292 MDMin: 111 21:38:51 -1024.141550 0.0272 MDMin: 112 21:38:54 -1024.141586 0.0275 MDMin: 113 21:38:56 -1024.141641 0.0279 MDMin: 114 21:38:59 -1024.141708 0.0283 MDMin: 115 21:39:02 -1024.141756 0.0286 MDMin: 116 21:39:05 -1024.141794 0.0288 MDMin: 117 21:39:08 -1024.141853 0.0290 MDMin: 118 21:39:10 -1024.141934 0.0293 MDMin: 119 21:39:13 -1024.142008 0.0295 MDMin: 120 21:39:16 -1024.142051 0.0297 MDMin: 121 21:39:19 -1024.142105 0.0298 MDMin: 122 21:39:22 -1024.142183 0.0300 MDMin: 123 21:39:25 -1024.142270 0.0302 MDMin: 124 21:39:28 -1024.142329 0.0303 MDMin: 125 21:39:30 -1024.142375 0.0305 MDMin: 126 21:39:33 -1024.142442 0.0306 MDMin: 127 21:39:36 -1024.142532 0.0308 MDMin: 128 21:39:39 -1024.142614 0.0310 MDMin: 129 21:39:42 -1024.142663 0.0312 MDMin: 130 21:39:44 -1024.142717 0.0313 MDMin: 131 21:39:47 -1024.142794 0.0316 MDMin: 132 21:39:50 -1024.142880 0.0319 MDMin: 133 21:39:53 -1024.142945 0.0322 MDMin: 134 21:39:56 -1024.142991 0.0324 MDMin: 135 21:39:58 -1024.143054 0.0327 MDMin: 136 21:40:01 -1024.143136 0.0331 MDMin: 137 21:40:04 -1024.143214 0.0336 MDMin: 138 21:40:07 -1024.143265 0.0340 MDMin: 139 21:40:09 -1024.143314 0.0344 MDMin: 140 21:40:12 -1024.143381 0.0350 MDMin: 141 21:40:15 -1024.143458 0.0357 MDMin: 142 21:40:18 -1024.143522 0.0365 MDMin: 143 21:40:21 -1024.143567 0.0371 MDMin: 144 21:40:23 -1024.143621 0.0379 MDMin: 145 21:40:26 -1024.143689 0.0390 MDMin: 146 21:40:29 -1024.143757 0.0403 MDMin: 147 21:40:32 -1024.143808 0.0415 MDMin: 148 21:40:35 -1024.143853 0.0426 MDMin: 149 21:40:38 -1024.143908 0.0441 MDMin: 150 21:40:41 -1024.143972 0.0462 MDMin: 151 21:40:43 -1024.144030 0.0485 MDMin: 152 21:40:46 -1024.144074 0.0504 MDMin: 153 21:40:49 -1024.144119 0.0527 MDMin: 154 21:40:52 -1024.144173 0.0558 MDMin: 155 21:40:55 -1024.144230 0.0597 MDMin: 156 21:40:58 -1024.144279 0.0637 MDMin: 157 21:41:00 -1024.144320 0.0676 MDMin: 158 21:41:03 -1024.144365 0.0725 MDMin: 159 21:41:06 -1024.144416 0.0791 MDMin: 160 21:41:08 -1024.144466 0.0866 MDMin: 161 21:41:11 -1024.144508 0.0941 MDMin: 162 21:41:14 -1024.144547 0.1019 MDMin: 163 21:41:17 -1024.144590 0.1115 MDMin: 164 21:41:19 -1024.144636 0.1229 MDMin: 165 21:41:22 -1024.144679 0.1347 MDMin: 166 21:41:25 -1024.144717 0.1457 MDMin: 167 21:41:28 -1024.144754 0.1565 MDMin: 168 21:41:31 -1024.144793 0.1676 MDMin: 169 21:41:34 -1024.144834 0.1773 MDMin: 170 21:41:36 -1024.144871 0.1836 MDMin: 171 21:41:39 -1024.144904 0.1862 MDMin: 172 21:41:42 -1024.144938 0.1850 MDMin: 173 21:41:45 -1024.144974 0.1788 MDMin: 174 21:41:47 -1024.145009 0.1681 MDMin: 175 21:41:50 -1024.145040 0.1553 MDMin: 176 21:41:53 -1024.145070 0.1410 MDMin: 177 21:41:56 -1024.145102 0.1252 MDMin: 178 21:41:58 -1024.145134 0.1092 MDMin: 179 21:42:01 -1024.145163 0.0956 MDMin: 180 21:42:04 -1024.145189 0.0839 MDMin: 181 21:42:06 -1024.145218 0.0724 MDMin: 182 21:42:09 -1024.145247 0.0615 MDMin: 183 21:42:12 -1024.145275 0.0526 MDMin: 184 21:42:15 -1024.145298 0.0457 MDMin: 185 21:42:18 -1024.145323 0.0392 MDMin: 186 21:42:20 -1024.145351 0.0329 MDMin: 187 21:42:23 -1024.145376 0.0303 MDMin: 188 21:42:26 -1024.145398 0.0305 MDMin: 189 21:42:29 -1024.145420 0.0307 MDMin: 190 21:42:32 -1024.145445 0.0308 MDMin: 191 21:42:35 -1024.145469 0.0308 MDMin: 192 21:42:37 -1024.145488 0.0308 MDMin: 193 21:42:40 -1024.145507 0.0307 MDMin: 194 21:42:43 -1024.145530 0.0306 MDMin: 195 21:42:46 -1024.145553 0.0304 MDMin: 196 21:42:49 -1024.145571 0.0302 MDMin: 197 21:42:51 -1024.145587 0.0300 MDMin: 198 21:42:54 -1024.145607 0.0298 MDMin: 199 21:42:57 -1024.145630 0.0295 MDMin: 200 21:43:00 -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: 1.7134015871204156 Migration Energy: 0.5380964213991319 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 21:43:17 -1774.204743 0.6768 MDMin: 1 21:43:20 -1774.262784 0.5133 MDMin: 2 21:43:22 -1774.359293 0.3016 MDMin: 3 21:43:25 -1774.406636 0.1565 MDMin: 4 21:43:28 -1774.418850 0.1073 MDMin: 5 21:43:31 -1774.421631 0.1025 MDMin: 6 21:43:34 -1774.424524 0.0948 MDMin: 7 21:43:36 -1774.425587 0.0846 MDMin: 8 21:43:39 -1774.426553 0.0780 MDMin: 9 21:43:42 -1774.427165 0.0660 MDMin: 10 21:43:45 -1774.427437 0.0622 MDMin: 11 21:43:48 -1774.427766 0.0560 MDMin: 12 21:43:50 -1774.428040 0.0577 MDMin: 13 21:43:53 -1774.428170 0.0483 MDMin: 14 21:43:56 -1774.428300 0.0446 MDMin: 15 21:43:59 -1774.428463 0.0499 MDMin: 16 21:44:02 -1774.428558 0.0447 MDMin: 17 21:44:04 -1774.428635 0.0443 MDMin: 18 21:44:07 -1774.428723 0.0439 MDMin: 19 21:44:10 -1774.428774 0.0471 MDMin: 20 21:44:13 -1774.428801 0.0406 MDMin: 21 21:44:16 -1774.428836 0.0483 MDMin: 22 21:44:19 -1774.428854 0.0397 MDMin: 23 21:44:21 -1774.428880 0.0373 MDMin: 24 21:44:24 -1774.428914 0.0486 MDMin: 25 21:44:27 -1774.428928 0.0392 MDMin: 26 21:44:30 -1774.428940 0.0482 MDMin: 27 21:44:33 -1774.428946 0.0416 MDMin: 28 21:44:35 -1774.428954 0.0421 MDMin: 29 21:44:38 -1774.428971 0.0440 MDMin: 30 21:44:41 -1774.428988 0.0501 MDMin: 31 21:44:44 -1774.428998 0.0629 MDMin: 32 21:44:46 -1774.428998 0.0821 MDMin: 33 21:44:49 -1774.428991 0.1039 MDMin: 34 21:44:52 -1774.428979 0.1198 MDMin: 35 21:44:55 -1774.428969 0.1219 MDMin: 36 21:44:58 -1774.428967 0.1212 MDMin: 37 21:45:01 -1774.428961 0.1168 MDMin: 38 21:45:04 -1774.428953 0.1342 MDMin: 39 21:45:07 -1774.428945 0.1565 MDMin: 40 21:45:10 -1774.428940 0.1717 MDMin: 41 21:45:13 -1774.428935 0.1864 MDMin: 42 21:45:16 -1774.428928 0.2045 MDMin: 43 21:45:18 -1774.428920 0.2214 MDMin: 44 21:45:21 -1774.428913 0.2307 MDMin: 45 21:45:24 -1774.428908 0.2333 MDMin: 46 21:45:27 -1774.428902 0.2306 MDMin: 47 21:45:29 -1774.428895 0.2181 MDMin: 48 21:45:32 -1774.428888 0.1974 MDMin: 49 21:45:35 -1774.428883 0.1799 MDMin: 50 21:45:38 -1774.428877 0.1608 MDMin: 51 21:45:41 -1774.428870 0.1357 MDMin: 52 21:45:44 -1774.428811 0.0657 MDMin: 53 21:45:47 -1774.428732 0.0629 MDMin: 54 21:45:49 -1774.428541 0.0559 MDMin: 55 21:45:52 -1774.428252 0.0460 MDMin: 56 21:45:55 -1774.427922 0.0375 MDMin: 57 21:45:58 -1774.427776 0.0412 MDMin: 58 21:46:01 -1774.427730 0.0425 MDMin: 59 21:46:04 -1774.427593 0.0469 MDMin: 60 21:46:07 -1774.427440 0.0526 MDMin: 61 21:46:10 -1774.427315 0.0583 MDMin: 62 21:46:12 -1774.427228 0.0630 MDMin: 63 21:46:15 -1774.427139 0.0682 MDMin: 64 21:46:18 -1774.427038 0.0747 MDMin: 65 21:46:21 -1774.426943 0.0812 MDMin: 66 21:46:24 -1774.426871 0.0863 MDMin: 67 21:46:27 -1774.426815 0.0900 MDMin: 68 21:46:30 -1774.426758 0.0985 MDMin: 69 21:46:33 -1774.426700 0.1173 MDMin: 70 21:46:35 -1774.426650 0.1379 MDMin: 71 21:46:38 -1774.426613 0.1569 MDMin: 72 21:46:41 -1774.426581 0.1758 MDMin: 73 21:46:44 -1774.426550 0.1967 MDMin: 74 21:46:47 -1774.426522 0.2170 MDMin: 75 21:46:50 -1774.426500 0.2319 MDMin: 76 21:46:53 -1774.426484 0.2399 MDMin: 77 21:46:56 -1774.426471 0.2414 MDMin: 78 21:46:58 -1774.426459 0.2344 MDMin: 79 21:47:01 -1774.426452 0.2188 MDMin: 80 21:47:04 -1774.426447 0.2001 MDMin: 81 21:47:07 -1774.426445 0.1791 MDMin: 82 21:47:10 -1774.426445 0.1539 MDMin: 83 21:47:13 -1774.426448 0.1297 MDMin: 84 21:47:15 -1774.426452 0.1119 MDMin: 85 21:47:18 -1774.426457 0.0970 MDMin: 86 21:47:21 -1774.426465 0.0812 MDMin: 87 21:47:24 -1774.426476 0.0668 MDMin: 88 21:47:27 -1774.426486 0.0572 MDMin: 89 21:47:30 -1774.426497 0.0500 MDMin: 90 21:47:33 -1774.426511 0.0420 MDMin: 91 21:47:36 -1774.426529 0.0342 MDMin: 92 21:47:39 -1774.426546 0.0291 MDMin: 93 21:47:42 -1774.426559 0.0258 MDMin: 94 21:47:45 -1774.426577 0.0258 MDMin: 95 21:47:48 -1774.426602 0.0266 MDMin: 96 21:47:51 -1774.426625 0.0272 MDMin: 97 21:47:54 -1774.426582 0.1412 MDMin: 98 21:47:57 -1774.426547 0.1416 MDMin: 99 21:48:00 -1774.426486 0.1387 MDMin: 100 21:48:02 -1774.426419 0.1263 MDMin: 101 21:48:05 -1774.426378 0.0986 MDMin: 102 21:48:08 -1774.426377 0.0818 MDMin: 103 21:48:11 -1774.426379 0.0790 MDMin: 104 21:48:13 -1774.426393 0.0675 MDMin: 105 21:48:16 -1774.426398 0.0650 MDMin: 106 21:48:19 -1774.426419 0.0558 MDMin: 107 21:48:22 -1774.426439 0.0499 MDMin: 108 21:48:25 -1774.426464 0.0443 MDMin: 109 21:48:28 -1774.426501 0.0376 MDMin: 110 21:48:31 -1774.426546 0.0315 MDMin: 111 21:48:34 -1774.426581 0.0278 MDMin: 112 21:48:37 -1774.426616 0.0276 MDMin: 113 21:48:40 -1774.426666 0.0280 MDMin: 114 21:48:43 -1774.426730 0.0285 MDMin: 115 21:48:46 -1774.426784 0.0289 MDMin: 116 21:48:49 -1774.426823 0.0291 MDMin: 117 21:48:52 -1774.426878 0.0294 MDMin: 118 21:48:54 -1774.426953 0.0298 MDMin: 119 21:48:57 -1774.427026 0.0301 MDMin: 120 21:49:00 -1774.427072 0.0303 MDMin: 121 21:49:03 -1774.427125 0.0305 MDMin: 122 21:49:06 -1774.427198 0.0308 MDMin: 123 21:49:09 -1774.427280 0.0311 MDMin: 124 21:49:13 -1774.427341 0.0313 MDMin: 125 21:49:15 -1774.427389 0.0315 MDMin: 126 21:49:18 -1774.427454 0.0317 MDMin: 127 21:49:21 -1774.427538 0.0321 MDMin: 128 21:49:24 -1774.427616 0.0324 MDMin: 129 21:49:27 -1774.427666 0.0326 MDMin: 130 21:49:30 -1774.427721 0.0329 MDMin: 131 21:49:33 -1774.427796 0.0333 MDMin: 132 21:49:36 -1774.427878 0.0337 MDMin: 133 21:49:38 -1774.427940 0.0341 MDMin: 134 21:49:41 -1774.427988 0.0345 MDMin: 135 21:49:44 -1774.428051 0.0349 MDMin: 136 21:49:47 -1774.428130 0.0355 MDMin: 137 21:49:50 -1774.428202 0.0362 MDMin: 138 21:49:53 -1774.428253 0.0367 MDMin: 139 21:49:56 -1774.428305 0.0373 MDMin: 140 21:49:59 -1774.428372 0.0381 MDMin: 141 21:50:01 -1774.428446 0.0390 MDMin: 142 21:50:04 -1774.428504 0.0400 MDMin: 143 21:50:07 -1774.428551 0.0408 MDMin: 144 21:50:10 -1774.428607 0.0418 MDMin: 145 21:50:14 -1774.428675 0.0433 MDMin: 146 21:50:17 -1774.428739 0.0448 MDMin: 147 21:50:20 -1774.428787 0.0462 MDMin: 148 21:50:23 -1774.428835 0.0477 MDMin: 149 21:50:26 -1774.428892 0.0497 MDMin: 150 21:50:29 -1774.428954 0.0522 MDMin: 151 21:50:32 -1774.429008 0.0548 MDMin: 152 21:50:35 -1774.429052 0.0572 MDMin: 153 21:50:38 -1774.429100 0.0602 MDMin: 154 21:50:41 -1774.429156 0.0642 MDMin: 155 21:50:44 -1774.429211 0.0688 MDMin: 156 21:50:47 -1774.429257 0.0734 MDMin: 157 21:50:50 -1774.429299 0.0783 MDMin: 158 21:50:53 -1774.429347 0.0846 MDMin: 159 21:50:56 -1774.429398 0.0924 MDMin: 160 21:51:00 -1774.429445 0.1006 MDMin: 161 21:51:03 -1774.429487 0.1087 MDMin: 162 21:51:06 -1774.429528 0.1176 MDMin: 163 21:51:09 -1774.429573 0.1281 MDMin: 164 21:51:12 -1774.429618 0.1393 MDMin: 165 21:51:15 -1774.429659 0.1498 MDMin: 166 21:51:18 -1774.429697 0.1591 MDMin: 167 21:51:21 -1774.429736 0.1677 MDMin: 168 21:51:24 -1774.429777 0.1748 MDMin: 169 21:51:26 -1774.429817 0.1788 MDMin: 170 21:51:30 -1774.429852 0.1792 MDMin: 171 21:51:32 -1774.429887 0.1761 MDMin: 172 21:51:35 -1774.429923 0.1690 MDMin: 173 21:51:38 -1774.429959 0.1580 MDMin: 174 21:51:41 -1774.429993 0.1454 MDMin: 175 21:51:44 -1774.430023 0.1325 MDMin: 176 21:51:47 -1774.430056 0.1189 MDMin: 177 21:51:50 -1774.430089 0.1047 MDMin: 178 21:51:53 -1774.430120 0.0921 MDMin: 179 21:51:56 -1774.430149 0.0816 MDMin: 180 21:51:59 -1774.430177 0.0716 MDMin: 181 21:52:01 -1774.430208 0.0618 MDMin: 182 21:52:04 -1774.430237 0.0534 MDMin: 183 21:52:07 -1774.430263 0.0467 MDMin: 184 21:52:10 -1774.430289 0.0409 MDMin: 185 21:52:13 -1774.430317 0.0350 MDMin: 186 21:52:15 -1774.430345 0.0299 MDMin: 187 21:52:18 -1774.430368 0.0299 MDMin: 188 21:52:21 -1774.430391 0.0301 MDMin: 189 21:52:24 -1774.430416 0.0303 MDMin: 190 21:52:27 -1774.430442 0.0304 MDMin: 191 21:52:30 -1774.430464 0.0304 MDMin: 192 21:52:33 -1774.430484 0.0304 MDMin: 193 21:52:36 -1774.430506 0.0303 MDMin: 194 21:52:38 -1774.430531 0.0302 MDMin: 195 21:52:42 -1774.430552 0.0301 MDMin: 196 21:52:45 -1774.430569 0.0299 MDMin: 197 21:52:48 -1774.430589 0.0298 MDMin: 198 21:52:51 -1774.430612 0.0295 MDMin: 199 21:52:53 -1774.430633 0.0293 MDMin: 200 21:52:56 -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: 1.7129376899538329 Migration Energy: 0.5373665012002675 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 21:53:14 -2821.303483 0.6768 MDMin: 1 21:53:18 -2821.361547 0.5137 MDMin: 2 21:53:21 -2821.458106 0.3017 MDMin: 3 21:53:24 -2821.505514 0.1568 MDMin: 4 21:53:27 -2821.517777 0.1074 MDMin: 5 21:53:30 -2821.520562 0.1027 MDMin: 6 21:53:33 -2821.523461 0.0949 MDMin: 7 21:53:36 -2821.524536 0.0847 MDMin: 8 21:53:39 -2821.525524 0.0780 MDMin: 9 21:53:42 -2821.526166 0.0659 MDMin: 10 21:53:45 -2821.526457 0.0621 MDMin: 11 21:53:48 -2821.526796 0.0560 MDMin: 12 21:53:51 -2821.527089 0.0577 MDMin: 13 21:53:54 -2821.527238 0.0484 MDMin: 14 21:53:57 -2821.527384 0.0447 MDMin: 15 21:54:00 -2821.527568 0.0499 MDMin: 16 21:54:03 -2821.527678 0.0451 MDMin: 17 21:54:06 -2821.527767 0.0448 MDMin: 18 21:54:09 -2821.527874 0.0440 MDMin: 19 21:54:13 -2821.527935 0.0477 MDMin: 20 21:54:16 -2821.527978 0.0406 MDMin: 21 21:54:19 -2821.528020 0.0489 MDMin: 22 21:54:22 -2821.528053 0.0386 MDMin: 23 21:54:25 -2821.528088 0.0378 MDMin: 24 21:54:28 -2821.528135 0.0489 MDMin: 25 21:54:31 -2821.528157 0.0403 MDMin: 26 21:54:34 -2821.528174 0.0485 MDMin: 27 21:54:37 -2821.528185 0.0425 MDMin: 28 21:54:40 -2821.528198 0.0429 MDMin: 29 21:54:43 -2821.528224 0.0446 MDMin: 30 21:54:46 -2821.528253 0.0507 MDMin: 31 21:54:50 -2821.528277 0.0634 MDMin: 32 21:54:53 -2821.528285 0.0572 MDMin: 33 21:54:56 -2821.528286 0.0515 MDMin: 34 21:54:59 -2821.528290 0.0425 MDMin: 35 21:55:02 -2821.528290 0.0403 MDMin: 36 21:55:05 -2821.528274 0.0615 MDMin: 37 21:55:08 -2821.528275 0.0620 MDMin: 38 21:55:11 -2821.528276 0.0636 MDMin: 39 21:55:14 -2821.528269 0.0692 MDMin: 40 21:55:17 -2821.528255 0.0800 MDMin: 41 21:55:21 -2821.528245 0.0873 MDMin: 42 21:55:24 -2821.528241 0.0901 MDMin: 43 21:55:27 -2821.528232 0.0958 MDMin: 44 21:55:30 -2821.528218 0.1008 MDMin: 45 21:55:33 -2821.528201 0.1005 MDMin: 46 21:55:36 -2821.528189 0.0991 MDMin: 47 21:55:39 -2821.528184 0.1064 MDMin: 48 21:55:42 -2821.528174 0.1209 MDMin: 49 21:55:45 -2821.528160 0.1433 MDMin: 50 21:55:48 -2821.528145 0.1692 MDMin: 51 21:55:51 -2821.528135 0.1859 MDMin: 52 21:55:54 -2821.528129 0.1948 MDMin: 53 21:55:58 -2821.528120 0.2080 MDMin: 54 21:56:01 -2821.528106 0.2194 MDMin: 55 21:56:04 -2821.528090 0.2169 MDMin: 56 21:56:07 -2821.528082 0.2086 MDMin: 57 21:56:10 -2821.528078 0.2021 MDMin: 58 21:56:14 -2821.528067 0.1825 MDMin: 59 21:56:17 -2821.528051 0.1421 MDMin: 60 21:56:20 -2821.528029 0.0897 MDMin: 61 21:56:23 -2821.527800 0.0475 MDMin: 62 21:56:26 -2821.527746 0.0463 MDMin: 63 21:56:30 -2821.527545 0.0414 MDMin: 64 21:56:33 -2821.527471 0.0400 MDMin: 65 21:56:36 -2821.527286 0.0361 MDMin: 66 21:56:39 -2821.527029 0.0384 MDMin: 67 21:56:42 -2821.526783 0.0437 MDMin: 68 21:56:45 -2821.526695 0.0466 MDMin: 69 21:56:48 -2821.526627 0.0492 MDMin: 70 21:56:51 -2821.526506 0.0543 MDMin: 71 21:56:54 -2821.526348 0.0621 MDMin: 72 21:56:57 -2821.526200 0.0709 MDMin: 73 21:57:00 -2821.526128 0.0759 MDMin: 74 21:57:03 -2821.526096 0.0781 MDMin: 75 21:57:06 -2821.526034 0.0819 MDMin: 76 21:57:09 -2821.525956 0.0893 MDMin: 77 21:57:12 -2821.525881 0.1189 MDMin: 78 21:57:15 -2821.525829 0.1541 MDMin: 79 21:57:18 -2821.525812 0.1731 MDMin: 80 21:57:21 -2821.525806 0.1815 MDMin: 81 21:57:25 -2821.525796 0.2008 MDMin: 82 21:57:28 -2821.525789 0.2224 MDMin: 83 21:57:31 -2821.525793 0.2296 MDMin: 84 21:57:34 -2821.525803 0.2192 MDMin: 85 21:57:37 -2821.525807 0.2138 MDMin: 86 21:57:41 -2821.525821 0.1913 MDMin: 87 21:57:43 -2821.525843 0.1552 MDMin: 88 21:57:47 -2821.525860 0.1346 MDMin: 89 21:57:50 -2821.525869 0.1249 MDMin: 90 21:57:53 -2821.525892 0.1032 MDMin: 91 21:57:56 -2821.525935 0.0726 MDMin: 92 21:57:59 -2821.526009 0.0408 MDMin: 93 21:58:02 -2821.526113 0.0254 MDMin: 94 21:58:05 -2821.526140 0.0260 MDMin: 95 21:58:08 -2821.526150 0.0262 MDMin: 96 21:58:12 -2821.526045 0.1481 MDMin: 97 21:58:15 -2821.525996 0.1457 MDMin: 98 21:58:18 -2821.525912 0.1363 MDMin: 99 21:58:21 -2821.525814 0.1148 MDMin: 100 21:58:24 -2821.525740 0.0829 MDMin: 101 21:58:27 -2821.525726 0.0732 MDMin: 102 21:58:30 -2821.525723 0.0704 MDMin: 103 21:58:32 -2821.525720 0.0606 MDMin: 104 21:58:35 -2821.525723 0.0532 MDMin: 105 21:58:38 -2821.525731 0.0468 MDMin: 106 21:58:41 -2821.525747 0.0400 MDMin: 107 21:58:44 -2821.525771 0.0336 MDMin: 108 21:58:48 -2821.525797 0.0291 MDMin: 109 21:58:51 -2821.525823 0.0266 MDMin: 110 21:58:54 -2821.525858 0.0270 MDMin: 111 21:58:57 -2821.525905 0.0274 MDMin: 112 21:59:00 -2821.525950 0.0277 MDMin: 113 21:59:03 -2821.525988 0.0279 MDMin: 114 21:59:07 -2821.526035 0.0281 MDMin: 115 21:59:10 -2821.526095 0.0284 MDMin: 116 21:59:13 -2821.526157 0.0286 MDMin: 117 21:59:16 -2821.526207 0.0288 MDMin: 118 21:59:19 -2821.526257 0.0290 MDMin: 119 21:59:22 -2821.526321 0.0292 MDMin: 120 21:59:25 -2821.526394 0.0294 MDMin: 121 21:59:28 -2821.526457 0.0296 MDMin: 122 21:59:31 -2821.526508 0.0297 MDMin: 123 21:59:34 -2821.526570 0.0299 MDMin: 124 21:59:38 -2821.526646 0.0301 MDMin: 125 21:59:41 -2821.526720 0.0304 MDMin: 126 21:59:44 -2821.526776 0.0305 MDMin: 127 21:59:47 -2821.526833 0.0307 MDMin: 128 21:59:50 -2821.526905 0.0310 MDMin: 129 21:59:53 -2821.526982 0.0313 MDMin: 130 21:59:56 -2821.527047 0.0316 MDMin: 131 21:59:59 -2821.527101 0.0318 MDMin: 132 22:00:02 -2821.527165 0.0321 MDMin: 133 22:00:05 -2821.527240 0.0325 MDMin: 134 22:00:08 -2821.527312 0.0330 MDMin: 135 22:00:11 -2821.527368 0.0333 MDMin: 136 22:00:14 -2821.527424 0.0338 MDMin: 137 22:00:17 -2821.527491 0.0343 MDMin: 138 22:00:20 -2821.527563 0.0349 MDMin: 139 22:00:23 -2821.527624 0.0356 MDMin: 140 22:00:26 -2821.527676 0.0361 MDMin: 141 22:00:29 -2821.527735 0.0369 MDMin: 142 22:00:32 -2821.527803 0.0378 MDMin: 143 22:00:35 -2821.527867 0.0388 MDMin: 144 22:00:38 -2821.527920 0.0397 MDMin: 145 22:00:41 -2821.527971 0.0407 MDMin: 146 22:00:44 -2821.528030 0.0420 MDMin: 147 22:00:47 -2821.528093 0.0436 MDMin: 148 22:00:50 -2821.528149 0.0452 MDMin: 149 22:00:53 -2821.528197 0.0468 MDMin: 150 22:00:56 -2821.528248 0.0487 MDMin: 151 22:00:59 -2821.528306 0.0512 MDMin: 152 22:01:02 -2821.528362 0.0539 MDMin: 153 22:01:05 -2821.528410 0.0567 MDMin: 154 22:01:08 -2821.528456 0.0597 MDMin: 155 22:01:11 -2821.528507 0.0636 MDMin: 156 22:01:14 -2821.528560 0.0683 MDMin: 157 22:01:17 -2821.528609 0.0735 MDMin: 158 22:01:21 -2821.528653 0.0788 MDMin: 159 22:01:23 -2821.528697 0.0847 MDMin: 160 22:01:26 -2821.528745 0.0919 MDMin: 161 22:01:29 -2821.528792 0.1001 MDMin: 162 22:01:32 -2821.528836 0.1083 MDMin: 163 22:01:35 -2821.528877 0.1167 MDMin: 164 22:01:38 -2821.528918 0.1258 MDMin: 165 22:01:41 -2821.528962 0.1354 MDMin: 166 22:01:44 -2821.529004 0.1446 MDMin: 167 22:01:47 -2821.529042 0.1524 MDMin: 168 22:01:50 -2821.529080 0.1586 MDMin: 169 22:01:53 -2821.529118 0.1631 MDMin: 170 22:01:56 -2821.529157 0.1648 MDMin: 171 22:02:00 -2821.529194 0.1633 MDMin: 172 22:02:03 -2821.529228 0.1588 MDMin: 173 22:02:06 -2821.529262 0.1515 MDMin: 174 22:02:09 -2821.529297 0.1412 MDMin: 175 22:02:12 -2821.529331 0.1295 MDMin: 176 22:02:16 -2821.529362 0.1181 MDMin: 177 22:02:19 -2821.529392 0.1069 MDMin: 178 22:02:22 -2821.529424 0.0953 MDMin: 179 22:02:25 -2821.529455 0.0844 MDMin: 180 22:02:29 -2821.529484 0.0749 MDMin: 181 22:02:32 -2821.529512 0.0666 MDMin: 182 22:02:35 -2821.529541 0.0585 MDMin: 183 22:02:38 -2821.529570 0.0510 MDMin: 184 22:02:41 -2821.529597 0.0447 MDMin: 185 22:02:44 -2821.529622 0.0395 MDMin: 186 22:02:47 -2821.529647 0.0346 MDMin: 187 22:02:50 -2821.529674 0.0301 MDMin: 188 22:02:53 -2821.529699 0.0287 MDMin: 189 22:02:56 -2821.529722 0.0289 MDMin: 190 22:02:59 -2821.529745 0.0291 MDMin: 191 22:03:02 -2821.529769 0.0293 MDMin: 192 22:03:05 -2821.529793 0.0294 MDMin: 193 22:03:08 -2821.529814 0.0294 MDMin: 194 22:03:11 -2821.529834 0.0294 MDMin: 195 22:03:14 -2821.529855 0.0294 MDMin: 196 22:03:16 -2821.529877 0.0293 MDMin: 197 22:03:19 -2821.529897 0.0292 MDMin: 198 22:03:22 -2821.529914 0.0291 MDMin: 199 22:03:25 -2821.529934 0.0290 MDMin: 200 22:03:28 -2821.529954 0.0288 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2821.618234 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7127316338560377 Migration Energy: 0.5370779818827032 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5380964213991319, 1.7134015871204156] [6, 0.5373665012002675, 1.7129376899538329] [7, 0.5370779818827032, 1.7127316338560377] [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: [0.5380964213991319, 0.5373665012002675] Fitting Results: (array([0.53636386, 0.21656973]), 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: [0.5373665012002675, 0.5370779818827032] Fitting Results: (array([0.53658727, 0.16831354]), 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: [0.5380964213991319, 0.5373665012002675, 0.5370779818827032] Fitting Results: (array([0.53646402, 0.20256269]), array([1.93589966e-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: [1.7134015871204156, 1.7129376899538329] Fitting Results: (array([1.71230047, 0.13763982]), 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: [1.7129376899538329, 1.7127316338560377] Fitting Results: (array([1.71238118, 0.12020696]), 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: [1.7134015871204156, 1.7129376899538329, 1.7127316338560377] Fitting Results: (array([1.71233665, 0.13257969]), array([2.52646834e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5365872718622791, 0.00012325490038589404] Vacancy Formation Energy: [1.7123811762408905, 4.45266173627612e-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" 0.5365872718622791 "source-unit" "eV" "source-std-uncert-value" 0.00012325490038589404 } "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" 2.8553245961666107 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553245961666107 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553245961666107 "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" 1.7123811762408905 "source-unit" "eV" "source-std-uncert-value" 4.45266173627612e-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" 2.8553245961666107 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553245961666107 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553245961666107 "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" -8.244870201471278 "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" 2.8553245961666107 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553245961666107 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553245961666107 "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" ] } } ]