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_Mendelev_Han_Fe_2__MO_769582363439_004 bcc [2.8553246259700003] 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 00:04:57 -1023.921033 0.6755 MDMin: 1 00:04:57 -1023.978810 0.5128 MDMin: 2 00:04:58 -1024.074923 0.3016 MDMin: 3 00:04:58 -1024.122243 0.1568 MDMin: 4 00:04:58 -1024.134631 0.1078 MDMin: 5 00:04:58 -1024.137373 0.1029 MDMin: 6 00:04:59 -1024.140221 0.0954 MDMin: 7 00:04:59 -1024.141228 0.0895 MDMin: 8 00:04:59 -1024.141984 0.0762 MDMin: 9 00:04:59 -1024.142658 0.0669 MDMin: 10 00:04:59 -1024.142961 0.0660 MDMin: 11 00:05:00 -1024.143085 0.0590 MDMin: 12 00:05:00 -1024.143318 0.0533 MDMin: 13 00:05:00 -1024.143555 0.0548 MDMin: 14 00:05:00 -1024.143663 0.0444 MDMin: 15 00:05:00 -1024.143726 0.0418 MDMin: 16 00:05:00 -1024.143825 0.0472 MDMin: 17 00:05:01 -1024.143868 0.0429 MDMin: 18 00:05:01 -1024.143913 0.0424 MDMin: 19 00:05:01 -1024.143961 0.0458 MDMin: 20 00:05:01 -1024.143987 0.0425 MDMin: 21 00:05:01 -1024.144012 0.0466 MDMin: 22 00:05:01 -1024.144023 0.0464 MDMin: 23 00:05:01 -1024.144038 0.0436 MDMin: 24 00:05:01 -1024.144044 0.0422 MDMin: 25 00:05:01 -1024.144058 0.0481 MDMin: 26 00:05:02 -1024.144059 0.0402 MDMin: 27 00:05:02 -1024.144063 0.0406 MDMin: 28 00:05:02 -1024.144070 0.0430 MDMin: 29 00:05:02 -1024.144072 0.0495 MDMin: 30 00:05:02 -1024.144067 0.0624 MDMin: 31 00:05:02 -1024.144054 0.0812 MDMin: 32 00:05:02 -1024.144038 0.1028 MDMin: 33 00:05:03 -1024.144020 0.1203 MDMin: 34 00:05:03 -1024.144002 0.1230 MDMin: 35 00:05:03 -1024.143997 0.1226 MDMin: 36 00:05:03 -1024.143994 0.1286 MDMin: 37 00:05:03 -1024.143987 0.1471 MDMin: 38 00:05:03 -1024.143978 0.1709 MDMin: 39 00:05:03 -1024.143970 0.1923 MDMin: 40 00:05:04 -1024.143965 0.2065 MDMin: 41 00:05:04 -1024.143959 0.2202 MDMin: 42 00:05:04 -1024.143951 0.2330 MDMin: 43 00:05:04 -1024.143943 0.2381 MDMin: 44 00:05:04 -1024.143937 0.2342 MDMin: 45 00:05:04 -1024.143932 0.2263 MDMin: 46 00:05:04 -1024.143925 0.2103 MDMin: 47 00:05:04 -1024.143918 0.1835 MDMin: 48 00:05:05 -1024.143911 0.1588 MDMin: 49 00:05:05 -1024.143907 0.1439 MDMin: 50 00:05:05 -1024.143901 0.1235 MDMin: 51 00:05:05 -1024.143804 0.0690 MDMin: 52 00:05:05 -1024.143683 0.0647 MDMin: 53 00:05:05 -1024.143478 0.0576 MDMin: 54 00:05:05 -1024.143207 0.0485 MDMin: 55 00:05:05 -1024.143000 0.0420 MDMin: 56 00:05:06 -1024.142919 0.0397 MDMin: 57 00:05:06 -1024.142759 0.0416 MDMin: 58 00:05:06 -1024.142530 0.0475 MDMin: 59 00:05:06 -1024.142273 0.0564 MDMin: 60 00:05:06 -1024.142090 0.0654 MDMin: 61 00:05:06 -1024.142038 0.0688 MDMin: 62 00:05:06 -1024.141954 0.0745 MDMin: 63 00:05:07 -1024.141843 0.0828 MDMin: 64 00:05:07 -1024.141730 0.0917 MDMin: 65 00:05:07 -1024.141653 0.1135 MDMin: 66 00:05:07 -1024.141619 0.1276 MDMin: 67 00:05:07 -1024.141583 0.1454 MDMin: 68 00:05:07 -1024.141539 0.1715 MDMin: 69 00:05:07 -1024.141498 0.2009 MDMin: 70 00:05:07 -1024.141472 0.2218 MDMin: 71 00:05:08 -1024.141457 0.2333 MDMin: 72 00:05:08 -1024.141442 0.2431 MDMin: 73 00:05:08 -1024.141426 0.2454 MDMin: 74 00:05:08 -1024.141415 0.2350 MDMin: 75 00:05:08 -1024.141411 0.2225 MDMin: 76 00:05:08 -1024.141408 0.2062 MDMin: 77 00:05:08 -1024.141407 0.1782 MDMin: 78 00:05:08 -1024.141410 0.1455 MDMin: 79 00:05:08 -1024.141413 0.1277 MDMin: 80 00:05:08 -1024.141418 0.1144 MDMin: 81 00:05:09 -1024.141426 0.0944 MDMin: 82 00:05:09 -1024.141442 0.0721 MDMin: 83 00:05:09 -1024.141456 0.0599 MDMin: 84 00:05:09 -1024.141463 0.0554 MDMin: 85 00:05:09 -1024.141480 0.0458 MDMin: 86 00:05:10 -1024.141511 0.0330 MDMin: 87 00:05:10 -1024.141564 0.0257 MDMin: 88 00:05:10 -1024.141600 0.1475 MDMin: 89 00:05:10 -1024.141569 0.1472 MDMin: 90 00:05:10 -1024.141504 0.1428 MDMin: 91 00:05:10 -1024.141426 0.1282 MDMin: 92 00:05:10 -1024.141362 0.0976 MDMin: 93 00:05:11 -1024.141353 0.0634 MDMin: 94 00:05:11 -1024.141357 0.0600 MDMin: 95 00:05:11 -1024.141378 0.0484 MDMin: 96 00:05:11 -1024.141399 0.0419 MDMin: 97 00:05:11 -1024.141412 0.0390 MDMin: 98 00:05:12 -1024.141444 0.0331 MDMin: 99 00:05:12 -1024.141506 0.0272 MDMin: 100 00:05:12 -1024.141598 0.0281 MDMin: 101 00:05:12 -1024.141642 0.0283 MDMin: 102 00:05:13 -1024.141657 0.0284 MDMin: 103 00:05:13 -1024.141708 0.0287 MDMin: 104 00:05:13 -1024.141770 0.0290 MDMin: 105 00:05:13 -1024.141825 0.0292 MDMin: 106 00:05:14 -1024.141870 0.0294 MDMin: 107 00:05:14 -1024.141924 0.0295 MDMin: 108 00:05:14 -1024.141994 0.0297 MDMin: 109 00:05:14 -1024.142062 0.0299 MDMin: 110 00:05:14 -1024.142114 0.0300 MDMin: 111 00:05:14 -1024.142168 0.0302 MDMin: 112 00:05:14 -1024.142236 0.0303 MDMin: 113 00:05:15 -1024.142312 0.0305 MDMin: 114 00:05:15 -1024.142375 0.0307 MDMin: 115 00:05:15 -1024.142427 0.0308 MDMin: 116 00:05:15 -1024.142490 0.0310 MDMin: 117 00:05:15 -1024.142566 0.0312 MDMin: 118 00:05:15 -1024.142638 0.0314 MDMin: 119 00:05:15 -1024.142693 0.0316 MDMin: 120 00:05:15 -1024.142749 0.0318 MDMin: 121 00:05:15 -1024.142819 0.0320 MDMin: 122 00:05:16 -1024.142894 0.0323 MDMin: 123 00:05:16 -1024.142957 0.0326 MDMin: 124 00:05:16 -1024.143009 0.0329 MDMin: 125 00:05:16 -1024.143071 0.0333 MDMin: 126 00:05:16 -1024.143143 0.0338 MDMin: 127 00:05:16 -1024.143211 0.0343 MDMin: 128 00:05:16 -1024.143265 0.0347 MDMin: 129 00:05:16 -1024.143318 0.0352 MDMin: 130 00:05:17 -1024.143382 0.0359 MDMin: 131 00:05:17 -1024.143450 0.0367 MDMin: 132 00:05:17 -1024.143509 0.0376 MDMin: 133 00:05:17 -1024.143559 0.0383 MDMin: 134 00:05:17 -1024.143614 0.0393 MDMin: 135 00:05:17 -1024.143677 0.0405 MDMin: 136 00:05:17 -1024.143738 0.0419 MDMin: 137 00:05:17 -1024.143789 0.0433 MDMin: 138 00:05:18 -1024.143838 0.0447 MDMin: 139 00:05:18 -1024.143893 0.0466 MDMin: 140 00:05:18 -1024.143951 0.0488 MDMin: 141 00:05:18 -1024.144005 0.0513 MDMin: 142 00:05:18 -1024.144051 0.0537 MDMin: 143 00:05:18 -1024.144099 0.0566 MDMin: 144 00:05:18 -1024.144152 0.0602 MDMin: 145 00:05:18 -1024.144204 0.0646 MDMin: 146 00:05:18 -1024.144251 0.0691 MDMin: 147 00:05:18 -1024.144295 0.0741 MDMin: 148 00:05:19 -1024.144341 0.0802 MDMin: 149 00:05:19 -1024.144390 0.0876 MDMin: 150 00:05:19 -1024.144437 0.0959 MDMin: 151 00:05:19 -1024.144479 0.1044 MDMin: 152 00:05:19 -1024.144520 0.1137 MDMin: 153 00:05:19 -1024.144563 0.1245 MDMin: 154 00:05:20 -1024.144607 0.1363 MDMin: 155 00:05:20 -1024.144649 0.1481 MDMin: 156 00:05:20 -1024.144687 0.1591 MDMin: 157 00:05:20 -1024.144725 0.1693 MDMin: 158 00:05:20 -1024.144764 0.1782 MDMin: 159 00:05:20 -1024.144803 0.1841 MDMin: 160 00:05:20 -1024.144839 0.1860 MDMin: 161 00:05:20 -1024.144874 0.1839 MDMin: 162 00:05:21 -1024.144908 0.1773 MDMin: 163 00:05:21 -1024.144943 0.1662 MDMin: 164 00:05:21 -1024.144977 0.1522 MDMin: 165 00:05:21 -1024.145008 0.1375 MDMin: 166 00:05:21 -1024.145038 0.1226 MDMin: 167 00:05:21 -1024.145070 0.1074 MDMin: 168 00:05:22 -1024.145101 0.0932 MDMin: 169 00:05:22 -1024.145129 0.0813 MDMin: 170 00:05:22 -1024.145157 0.0706 MDMin: 171 00:05:22 -1024.145186 0.0605 MDMin: 172 00:05:22 -1024.145215 0.0515 MDMin: 173 00:05:22 -1024.145241 0.0442 MDMin: 174 00:05:22 -1024.145266 0.0381 MDMin: 175 00:05:23 -1024.145291 0.0325 MDMin: 176 00:05:23 -1024.145318 0.0303 MDMin: 177 00:05:23 -1024.145342 0.0306 MDMin: 178 00:05:23 -1024.145364 0.0307 MDMin: 179 00:05:23 -1024.145387 0.0308 MDMin: 180 00:05:23 -1024.145412 0.0308 MDMin: 181 00:05:23 -1024.145435 0.0308 MDMin: 182 00:05:23 -1024.145454 0.0307 MDMin: 183 00:05:24 -1024.145475 0.0306 MDMin: 184 00:05:24 -1024.145497 0.0304 MDMin: 185 00:05:24 -1024.145519 0.0302 MDMin: 186 00:05:24 -1024.145536 0.0300 MDMin: 187 00:05:24 -1024.145554 0.0298 MDMin: 188 00:05:24 -1024.145575 0.0296 MDMin: 189 00:05:24 -1024.145595 0.0293 MDMin: 190 00:05:25 -1024.145611 0.0291 MDMin: 191 00:05:25 -1024.145627 0.0289 MDMin: 192 00:05:25 -1024.145645 0.0286 MDMin: 193 00:05:25 -1024.145665 0.0283 MDMin: 194 00:05:25 -1024.145680 0.0281 MDMin: 195 00:05:25 -1024.145693 0.0279 MDMin: 196 00:05:25 -1024.145709 0.0276 MDMin: 197 00:05:26 -1024.145727 0.0274 MDMin: 198 00:05:26 -1024.145742 0.0272 MDMin: 199 00:05:26 -1024.145753 0.0270 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1024.234794 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7133935912 Migration Energy: 0.538152414535 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 00:05:30 -1774.204877 0.6770 MDMin: 1 00:05:30 -1774.262874 0.5133 MDMin: 2 00:05:30 -1774.359310 0.3014 MDMin: 3 00:05:30 -1774.406587 0.1567 MDMin: 4 00:05:30 -1774.418849 0.1073 MDMin: 5 00:05:31 -1774.421627 0.1026 MDMin: 6 00:05:31 -1774.424520 0.0949 MDMin: 7 00:05:31 -1774.425588 0.0847 MDMin: 8 00:05:31 -1774.426535 0.0780 MDMin: 9 00:05:32 -1774.427166 0.0661 MDMin: 10 00:05:32 -1774.427438 0.0623 MDMin: 11 00:05:32 -1774.427760 0.0615 MDMin: 12 00:05:32 -1774.427953 0.0540 MDMin: 13 00:05:32 -1774.428142 0.0496 MDMin: 14 00:05:33 -1774.428336 0.0516 MDMin: 15 00:05:33 -1774.428419 0.0436 MDMin: 16 00:05:34 -1774.428514 0.0419 MDMin: 17 00:05:34 -1774.428633 0.0458 MDMin: 18 00:05:34 -1774.428695 0.0452 MDMin: 19 00:05:34 -1774.428746 0.0451 MDMin: 20 00:05:34 -1774.428802 0.0431 MDMin: 21 00:05:34 -1774.428839 0.0392 MDMin: 22 00:05:35 -1774.428885 0.0489 MDMin: 23 00:05:35 -1774.428900 0.0488 MDMin: 24 00:05:35 -1774.428919 0.0403 MDMin: 25 00:05:36 -1774.428929 0.0401 MDMin: 26 00:05:36 -1774.428951 0.0401 MDMin: 27 00:05:36 -1774.428977 0.0435 MDMin: 28 00:05:36 -1774.428993 0.0539 MDMin: 29 00:05:37 -1774.428997 0.0714 MDMin: 30 00:05:37 -1774.428993 0.0884 MDMin: 31 00:05:37 -1774.428991 0.0934 MDMin: 32 00:05:38 -1774.428989 0.1000 MDMin: 33 00:05:38 -1774.428984 0.1095 MDMin: 34 00:05:38 -1774.428977 0.1182 MDMin: 35 00:05:39 -1774.428971 0.1217 MDMin: 36 00:05:39 -1774.428968 0.1219 MDMin: 37 00:05:39 -1774.428963 0.1204 MDMin: 38 00:05:39 -1774.428956 0.1187 MDMin: 39 00:05:39 -1774.428948 0.1401 MDMin: 40 00:05:39 -1774.428943 0.1559 MDMin: 41 00:05:40 -1774.428939 0.1684 MDMin: 42 00:05:40 -1774.428933 0.1861 MDMin: 43 00:05:40 -1774.428925 0.2069 MDMin: 44 00:05:40 -1774.428918 0.2225 MDMin: 45 00:05:40 -1774.428913 0.2294 MDMin: 46 00:05:40 -1774.428908 0.2327 MDMin: 47 00:05:41 -1774.428901 0.2298 MDMin: 48 00:05:41 -1774.428893 0.2160 MDMin: 49 00:05:41 -1774.428888 0.2007 MDMin: 50 00:05:41 -1774.428884 0.1871 MDMin: 51 00:05:42 -1774.428877 0.1640 MDMin: 52 00:05:42 -1774.428869 0.1331 MDMin: 53 00:05:42 -1774.428801 0.0654 MDMin: 54 00:05:42 -1774.428749 0.0636 MDMin: 55 00:05:42 -1774.428580 0.0573 MDMin: 56 00:05:43 -1774.428370 0.0502 MDMin: 57 00:05:43 -1774.428211 0.0454 MDMin: 58 00:05:43 -1774.428112 0.0425 MDMin: 59 00:05:44 -1774.427966 0.0384 MDMin: 60 00:05:44 -1774.427774 0.0427 MDMin: 61 00:05:44 -1774.427607 0.0476 MDMin: 62 00:05:44 -1774.427522 0.0507 MDMin: 63 00:05:44 -1774.427427 0.0546 MDMin: 64 00:05:45 -1774.427298 0.0605 MDMin: 65 00:05:45 -1774.427166 0.0676 MDMin: 66 00:05:45 -1774.427076 0.0732 MDMin: 67 00:05:45 -1774.427017 0.0772 MDMin: 68 00:05:45 -1774.426943 0.0823 MDMin: 69 00:05:45 -1774.426856 0.0880 MDMin: 70 00:05:46 -1774.426781 0.0964 MDMin: 71 00:05:46 -1774.426733 0.1108 MDMin: 72 00:05:46 -1774.426693 0.1251 MDMin: 73 00:05:46 -1774.426648 0.1450 MDMin: 74 00:05:47 -1774.426601 0.1697 MDMin: 75 00:05:47 -1774.426565 0.1925 MDMin: 76 00:05:47 -1774.426541 0.2092 MDMin: 77 00:05:48 -1774.426519 0.2242 MDMin: 78 00:05:48 -1774.426497 0.2371 MDMin: 79 00:05:49 -1774.426478 0.2420 MDMin: 80 00:05:49 -1774.426466 0.2379 MDMin: 81 00:05:49 -1774.426458 0.2287 MDMin: 82 00:05:50 -1774.426451 0.2113 MDMin: 83 00:05:50 -1774.426447 0.1847 MDMin: 84 00:05:50 -1774.426445 0.1603 MDMin: 85 00:05:50 -1774.426446 0.1434 MDMin: 86 00:05:50 -1774.426448 0.1226 MDMin: 87 00:05:51 -1774.426454 0.0987 MDMin: 88 00:05:51 -1774.426461 0.0825 MDMin: 89 00:05:51 -1774.426467 0.0742 MDMin: 90 00:05:51 -1774.426477 0.0626 MDMin: 91 00:05:51 -1774.426494 0.0487 MDMin: 92 00:05:52 -1774.426511 0.0392 MDMin: 93 00:05:52 -1774.426519 0.0358 MDMin: 94 00:05:52 -1774.426535 0.0304 MDMin: 95 00:05:52 -1774.426561 0.0255 MDMin: 96 00:05:52 -1774.426592 0.0266 MDMin: 97 00:05:53 -1774.426605 0.0269 MDMin: 98 00:05:53 -1774.426619 0.0272 MDMin: 99 00:05:53 -1774.426539 0.1384 MDMin: 100 00:05:53 -1774.426504 0.1391 MDMin: 101 00:05:53 -1774.426449 0.1368 MDMin: 102 00:05:54 -1774.426394 0.1249 MDMin: 103 00:05:54 -1774.426370 0.1001 MDMin: 104 00:05:54 -1774.426372 0.0920 MDMin: 105 00:05:54 -1774.426373 0.0890 MDMin: 106 00:05:54 -1774.426384 0.0787 MDMin: 107 00:05:55 -1774.426403 0.0679 MDMin: 108 00:05:55 -1774.426422 0.0607 MDMin: 109 00:05:55 -1774.426442 0.0548 MDMin: 110 00:05:55 -1774.426475 0.0472 MDMin: 111 00:05:55 -1774.426520 0.0392 MDMin: 112 00:05:56 -1774.426558 0.0342 MDMin: 113 00:05:56 -1774.426587 0.0311 MDMin: 114 00:05:56 -1774.426634 0.0275 MDMin: 115 00:05:56 -1774.426703 0.0281 MDMin: 116 00:05:56 -1774.426767 0.0286 MDMin: 117 00:05:57 -1774.426801 0.0288 MDMin: 118 00:05:57 -1774.426854 0.0292 MDMin: 119 00:05:57 -1774.426935 0.0296 MDMin: 120 00:05:57 -1774.427022 0.0300 MDMin: 121 00:05:57 -1774.427070 0.0302 MDMin: 122 00:05:58 -1774.427114 0.0304 MDMin: 123 00:05:58 -1774.427185 0.0307 MDMin: 124 00:05:58 -1774.427280 0.0311 MDMin: 125 00:05:59 -1774.427360 0.0314 MDMin: 126 00:05:59 -1774.427403 0.0316 MDMin: 127 00:05:59 -1774.427464 0.0318 MDMin: 128 00:06:00 -1774.427552 0.0322 MDMin: 129 00:06:00 -1774.427645 0.0326 MDMin: 130 00:06:00 -1774.427703 0.0328 MDMin: 131 00:06:00 -1774.427748 0.0330 MDMin: 132 00:06:00 -1774.427819 0.0334 MDMin: 133 00:06:00 -1774.427912 0.0339 MDMin: 134 00:06:01 -1774.427997 0.0344 MDMin: 135 00:06:01 -1774.428043 0.0348 MDMin: 136 00:06:01 -1774.428097 0.0352 MDMin: 137 00:06:01 -1774.428173 0.0358 MDMin: 138 00:06:02 -1774.428259 0.0365 MDMin: 139 00:06:02 -1774.428322 0.0372 MDMin: 140 00:06:02 -1774.428366 0.0377 MDMin: 141 00:06:03 -1774.428427 0.0384 MDMin: 142 00:06:03 -1774.428506 0.0395 MDMin: 143 00:06:03 -1774.428582 0.0407 MDMin: 144 00:06:04 -1774.428631 0.0416 MDMin: 145 00:06:04 -1774.428677 0.0425 MDMin: 146 00:06:04 -1774.428741 0.0439 MDMin: 147 00:06:04 -1774.428814 0.0458 MDMin: 148 00:06:05 -1774.428875 0.0475 MDMin: 149 00:06:05 -1774.428918 0.0490 MDMin: 150 00:06:05 -1774.428968 0.0509 MDMin: 151 00:06:06 -1774.429031 0.0535 MDMin: 152 00:06:06 -1774.429095 0.0567 MDMin: 153 00:06:06 -1774.429144 0.0596 MDMin: 154 00:06:06 -1774.429186 0.0624 MDMin: 155 00:06:06 -1774.429237 0.0663 MDMin: 156 00:06:07 -1774.429296 0.0716 MDMin: 157 00:06:07 -1774.429350 0.0774 MDMin: 158 00:06:07 -1774.429392 0.0827 MDMin: 159 00:06:07 -1774.429434 0.0888 MDMin: 160 00:06:08 -1774.429484 0.0968 MDMin: 161 00:06:08 -1774.429536 0.1063 MDMin: 162 00:06:08 -1774.429582 0.1157 MDMin: 163 00:06:08 -1774.429621 0.1246 MDMin: 164 00:06:08 -1774.429662 0.1346 MDMin: 165 00:06:09 -1774.429708 0.1460 MDMin: 166 00:06:09 -1774.429753 0.1571 MDMin: 167 00:06:09 -1774.429792 0.1660 MDMin: 168 00:06:09 -1774.429829 0.1730 MDMin: 169 00:06:10 -1774.429868 0.1782 MDMin: 170 00:06:10 -1774.429909 0.1801 MDMin: 171 00:06:10 -1774.429947 0.1779 MDMin: 172 00:06:10 -1774.429981 0.1725 MDMin: 173 00:06:10 -1774.430014 0.1637 MDMin: 174 00:06:10 -1774.430051 0.1508 MDMin: 175 00:06:11 -1774.430087 0.1361 MDMin: 176 00:06:11 -1774.430118 0.1231 MDMin: 177 00:06:11 -1774.430148 0.1107 MDMin: 178 00:06:12 -1774.430181 0.0972 MDMin: 179 00:06:12 -1774.430215 0.0842 MDMin: 180 00:06:12 -1774.430244 0.0740 MDMin: 181 00:06:12 -1774.430270 0.0655 MDMin: 182 00:06:12 -1774.430300 0.0568 MDMin: 183 00:06:13 -1774.430331 0.0484 MDMin: 184 00:06:13 -1774.430359 0.0418 MDMin: 185 00:06:13 -1774.430383 0.0369 MDMin: 186 00:06:13 -1774.430408 0.0320 MDMin: 187 00:06:13 -1774.430438 0.0299 MDMin: 188 00:06:14 -1774.430465 0.0301 MDMin: 189 00:06:14 -1774.430486 0.0303 MDMin: 190 00:06:14 -1774.430508 0.0304 MDMin: 191 00:06:14 -1774.430535 0.0304 MDMin: 192 00:06:15 -1774.430561 0.0304 MDMin: 193 00:06:15 -1774.430580 0.0304 MDMin: 194 00:06:15 -1774.430599 0.0303 MDMin: 195 00:06:15 -1774.430624 0.0301 MDMin: 196 00:06:15 -1774.430649 0.0300 MDMin: 197 00:06:16 -1774.430667 0.0298 MDMin: 198 00:06:16 -1774.430683 0.0297 MDMin: 199 00:06:16 -1774.430704 0.0294 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1774.519229 Iterations: 15 Function evaluations: 30 Formation Energy: 1.71293079785 Migration Energy: 0.537368406523 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 00:06:21 -2821.303633 0.6771 MDMin: 1 00:06:21 -2821.361659 0.5137 MDMin: 2 00:06:22 -2821.458148 0.3015 MDMin: 3 00:06:22 -2821.505507 0.1568 MDMin: 4 00:06:23 -2821.517789 0.1074 MDMin: 5 00:06:23 -2821.520571 0.1027 MDMin: 6 00:06:24 -2821.523468 0.0950 MDMin: 7 00:06:25 -2821.524543 0.0890 MDMin: 8 00:06:25 -2821.525380 0.0757 MDMin: 9 00:06:25 -2821.526162 0.0661 MDMin: 10 00:06:26 -2821.526538 0.0653 MDMin: 11 00:06:26 -2821.526688 0.0582 MDMin: 12 00:06:26 -2821.526978 0.0524 MDMin: 13 00:06:26 -2821.527303 0.0545 MDMin: 14 00:06:27 -2821.527457 0.0441 MDMin: 15 00:06:27 -2821.527548 0.0430 MDMin: 16 00:06:27 -2821.527701 0.0429 MDMin: 17 00:06:28 -2821.527859 0.0454 MDMin: 18 00:06:28 -2821.527924 0.0484 MDMin: 19 00:06:28 -2821.527963 0.0416 MDMin: 20 00:06:29 -2821.527999 0.0497 MDMin: 21 00:06:29 -2821.528041 0.0394 MDMin: 22 00:06:30 -2821.528070 0.0505 MDMin: 23 00:06:30 -2821.528096 0.0388 MDMin: 24 00:06:31 -2821.528122 0.0380 MDMin: 25 00:06:31 -2821.528160 0.0503 MDMin: 26 00:06:31 -2821.528176 0.0403 MDMin: 27 00:06:32 -2821.528190 0.0410 MDMin: 28 00:06:32 -2821.528214 0.0485 MDMin: 29 00:06:32 -2821.528222 0.0452 MDMin: 30 00:06:32 -2821.528230 0.0464 MDMin: 31 00:06:33 -2821.528246 0.0497 MDMin: 32 00:06:33 -2821.528264 0.0575 MDMin: 33 00:06:34 -2821.528274 0.0524 MDMin: 34 00:06:34 -2821.528277 0.0480 MDMin: 35 00:06:35 -2821.528284 0.0420 MDMin: 36 00:06:35 -2821.528281 0.0684 MDMin: 37 00:06:35 -2821.528283 0.0691 MDMin: 38 00:06:35 -2821.528286 0.0714 MDMin: 39 00:06:36 -2821.528285 0.0488 MDMin: 40 00:06:36 -2821.528284 0.0784 MDMin: 41 00:06:36 -2821.528282 0.0485 MDMin: 42 00:06:37 -2821.528281 0.0809 MDMin: 43 00:06:37 -2821.528279 0.0485 MDMin: 44 00:06:37 -2821.528278 0.0819 MDMin: 45 00:06:38 -2821.528276 0.0488 MDMin: 46 00:06:38 -2821.528273 0.0824 MDMin: 47 00:06:38 -2821.528272 0.0838 MDMin: 48 00:06:39 -2821.528266 0.0501 MDMin: 49 00:06:39 -2821.528264 0.0500 MDMin: 50 00:06:39 -2821.528258 0.0855 MDMin: 51 00:06:40 -2821.528256 0.0505 MDMin: 52 00:06:40 -2821.528252 0.0848 MDMin: 53 00:06:41 -2821.528250 0.0860 MDMin: 54 00:06:41 -2821.528243 0.0528 MDMin: 55 00:06:41 -2821.528240 0.0527 MDMin: 56 00:06:42 -2821.528231 0.0526 MDMin: 57 00:06:42 -2821.528210 0.0775 MDMin: 58 00:06:42 -2821.528209 0.0781 MDMin: 59 00:06:42 -2821.528202 0.0796 MDMin: 60 00:06:43 -2821.528183 0.0579 MDMin: 61 00:06:43 -2821.528180 0.0577 MDMin: 62 00:06:43 -2821.528167 0.0574 MDMin: 63 00:06:44 -2821.528140 0.0594 MDMin: 64 00:06:44 -2821.528097 0.0666 MDMin: 65 00:06:44 -2821.528043 0.0768 MDMin: 66 00:06:44 -2821.527984 0.0838 MDMin: 67 00:06:45 -2821.527925 0.1169 MDMin: 68 00:06:45 -2821.527894 0.1425 MDMin: 69 00:06:45 -2821.527887 0.1491 MDMin: 70 00:06:46 -2821.527865 0.1697 MDMin: 71 00:06:46 -2821.527844 0.1887 MDMin: 72 00:06:47 -2821.527828 0.2020 MDMin: 73 00:06:47 -2821.527813 0.2133 MDMin: 74 00:06:47 -2821.527795 0.2235 MDMin: 75 00:06:48 -2821.527775 0.2281 MDMin: 76 00:06:48 -2821.527757 0.2256 MDMin: 77 00:06:48 -2821.527743 0.2187 MDMin: 78 00:06:49 -2821.527727 0.2055 MDMin: 79 00:06:49 -2821.527707 0.1843 MDMin: 80 00:06:50 -2821.527690 0.1628 MDMin: 81 00:06:50 -2821.527677 0.1466 MDMin: 82 00:06:51 -2821.527662 0.1279 MDMin: 83 00:06:51 -2821.527642 0.1061 MDMin: 84 00:06:52 -2821.527618 0.0400 MDMin: 85 00:06:52 -2821.527548 0.0376 MDMin: 86 00:06:52 -2821.527375 0.0343 MDMin: 87 00:06:53 -2821.527116 0.0292 MDMin: 88 00:06:53 -2821.526836 0.0275 MDMin: 89 00:06:54 -2821.526736 0.0287 MDMin: 90 00:06:54 -2821.526697 0.0293 MDMin: 91 00:06:54 -2821.526582 0.0309 MDMin: 92 00:06:54 -2821.526443 0.0331 MDMin: 93 00:06:55 -2821.526336 0.0351 MDMin: 94 00:06:55 -2821.526283 0.0361 MDMin: 95 00:06:55 -2821.526214 0.0375 MDMin: 96 00:06:55 -2821.526125 0.0392 MDMin: 97 00:06:56 -2821.526045 0.0406 MDMin: 98 00:06:56 -2821.526003 0.0412 MDMin: 99 00:06:56 -2821.525971 0.0416 MDMin: 100 00:06:57 -2821.525928 0.0430 MDMin: 101 00:06:57 -2821.525883 0.0504 MDMin: 102 00:06:57 -2821.525850 0.0580 MDMin: 103 00:06:57 -2821.525835 0.0631 MDMin: 104 00:06:58 -2821.525820 0.0694 MDMin: 105 00:06:58 -2821.525806 0.0789 MDMin: 106 00:06:59 -2821.525795 0.0911 MDMin: 107 00:06:59 -2821.525792 0.1023 MDMin: 108 00:07:00 -2821.525792 0.1115 MDMin: 109 00:07:00 -2821.525794 0.1233 MDMin: 110 00:07:01 -2821.525801 0.1388 MDMin: 111 00:07:01 -2821.525811 0.1548 MDMin: 112 00:07:01 -2821.525822 0.1669 MDMin: 113 00:07:02 -2821.525833 0.1763 MDMin: 114 00:07:02 -2821.525849 0.1848 MDMin: 115 00:07:02 -2821.525869 0.1891 MDMin: 116 00:07:02 -2821.525889 0.1869 MDMin: 117 00:07:03 -2821.525907 0.1809 MDMin: 118 00:07:03 -2821.525926 0.1705 MDMin: 119 00:07:03 -2821.525952 0.1530 MDMin: 120 00:07:04 -2821.525979 0.1334 MDMin: 121 00:07:04 -2821.526000 0.1195 MDMin: 122 00:07:04 -2821.526021 0.1059 MDMin: 123 00:07:05 -2821.526051 0.0889 MDMin: 124 00:07:05 -2821.526084 0.0730 MDMin: 125 00:07:05 -2821.526012 0.1494 MDMin: 126 00:07:06 -2821.525967 0.1477 MDMin: 127 00:07:06 -2821.525880 0.1401 MDMin: 128 00:07:07 -2821.525771 0.1207 MDMin: 129 00:07:07 -2821.525674 0.0878 MDMin: 130 00:07:08 -2821.525642 0.0655 MDMin: 131 00:07:08 -2821.525641 0.0630 MDMin: 132 00:07:08 -2821.525642 0.0526 MDMin: 133 00:07:09 -2821.525645 0.0505 MDMin: 134 00:07:09 -2821.525657 0.0427 MDMin: 135 00:07:10 -2821.525668 0.0391 MDMin: 136 00:07:10 -2821.525688 0.0338 MDMin: 137 00:07:10 -2821.525727 0.0270 MDMin: 138 00:07:11 -2821.525774 0.0273 MDMin: 139 00:07:11 -2821.525798 0.0275 MDMin: 140 00:07:11 -2821.525832 0.0278 MDMin: 141 00:07:12 -2821.525888 0.0282 MDMin: 142 00:07:12 -2821.525958 0.0286 MDMin: 143 00:07:13 -2821.526002 0.0288 MDMin: 144 00:07:13 -2821.526034 0.0290 MDMin: 145 00:07:13 -2821.526091 0.0292 MDMin: 146 00:07:14 -2821.526178 0.0295 MDMin: 147 00:07:14 -2821.526269 0.0299 MDMin: 148 00:07:14 -2821.526310 0.0300 MDMin: 149 00:07:15 -2821.526352 0.0302 MDMin: 150 00:07:15 -2821.526422 0.0304 MDMin: 151 00:07:16 -2821.526515 0.0307 MDMin: 152 00:07:16 -2821.526594 0.0310 MDMin: 153 00:07:17 -2821.526631 0.0312 MDMin: 154 00:07:17 -2821.526689 0.0314 MDMin: 155 00:07:17 -2821.526775 0.0318 MDMin: 156 00:07:18 -2821.526869 0.0323 MDMin: 157 00:07:18 -2821.526923 0.0326 MDMin: 158 00:07:19 -2821.526961 0.0328 MDMin: 159 00:07:19 -2821.527026 0.0332 MDMin: 160 00:07:20 -2821.527119 0.0338 MDMin: 161 00:07:20 -2821.527212 0.0345 MDMin: 162 00:07:20 -2821.527259 0.0350 MDMin: 163 00:07:21 -2821.527298 0.0354 MDMin: 164 00:07:21 -2821.527362 0.0360 MDMin: 165 00:07:21 -2821.527450 0.0371 MDMin: 166 00:07:21 -2821.527533 0.0382 MDMin: 167 00:07:22 -2821.527575 0.0389 MDMin: 168 00:07:22 -2821.527616 0.0396 MDMin: 169 00:07:22 -2821.527679 0.0409 MDMin: 170 00:07:23 -2821.527757 0.0426 MDMin: 171 00:07:23 -2821.527821 0.0443 MDMin: 172 00:07:23 -2821.527858 0.0454 MDMin: 173 00:07:24 -2821.527904 0.0469 MDMin: 174 00:07:24 -2821.527967 0.0493 MDMin: 175 00:07:25 -2821.528034 0.0523 MDMin: 176 00:07:25 -2821.528083 0.0548 MDMin: 177 00:07:25 -2821.528119 0.0570 MDMin: 178 00:07:25 -2821.528167 0.0603 MDMin: 179 00:07:26 -2821.528227 0.0650 MDMin: 180 00:07:26 -2821.528284 0.0704 MDMin: 181 00:07:26 -2821.528324 0.0750 MDMin: 182 00:07:27 -2821.528361 0.0798 MDMin: 183 00:07:27 -2821.528409 0.0865 MDMin: 184 00:07:27 -2821.528462 0.0952 MDMin: 185 00:07:28 -2821.528509 0.1040 MDMin: 186 00:07:28 -2821.528545 0.1114 MDMin: 187 00:07:28 -2821.528583 0.1198 MDMin: 188 00:07:29 -2821.528627 0.1301 MDMin: 189 00:07:29 -2821.528673 0.1411 MDMin: 190 00:07:29 -2821.528712 0.1501 MDMin: 191 00:07:30 -2821.528746 0.1571 MDMin: 192 00:07:30 -2821.528782 0.1633 MDMin: 193 00:07:31 -2821.528823 0.1676 MDMin: 194 00:07:31 -2821.528862 0.1683 MDMin: 195 00:07:32 -2821.528895 0.1659 MDMin: 196 00:07:32 -2821.528926 0.1608 MDMin: 197 00:07:33 -2821.528961 0.1517 MDMin: 198 00:07:33 -2821.528997 0.1391 MDMin: 199 00:07:33 -2821.529029 0.1272 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2821.618514 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7127272067 Migration Energy: 0.536802506889 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5381524145354888, 1.713393591197928] [6, 0.5373684065230009, 1.712930797846866] [7, 0.5368025068892166, 1.7127272067023114] [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: [0.5381524145354888, 0.5373684065230009] Fitting Results: (array([0.53629147, 0.23261776]), 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: [0.5373684065230009, 0.5368025068892166] Fitting Results: (array([0.53584003, 0.33012891]), 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: [0.5381524145354888, 0.5373684065230009, 0.5368025068892166] Fitting Results: (array([0.53608909, 0.26092174]), array([7.90469862e-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: [1.713393591197928, 1.712930797846866] Fitting Results: (array([1.71229509, 0.13731231]), 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: [1.712930797846866, 1.7127272067023114] Fitting Results: (array([1.71238094, 0.11876898]), 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: [1.713393591197928, 1.712930797846866, 1.7127272067023114] Fitting Results: (array([1.71233358, 0.13192985]), array([2.85859243e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5358400319215206, 0.00024932323298369833] Vacancy Formation Energy: [1.7123809414485809, 4.804850679680767e-05] FIRE Uncertainty: 8.08754839454e-06 [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" 0.5358400319215206 "source-unit" "eV" "source-std-uncert-value" 0.00024932323298369833 } "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" 2.8553246259700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553246259700003 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553246259700003 "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" 1.7123809414485809 "source-unit" "eV" "source-std-uncert-value" 4.804850679680767e-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" 2.8553246259700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553246259700003 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553246259700003 "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" -8.24487020146563 "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" 2.8553246259700003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553246259700003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553246259700003 "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" ] } } ]