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_Bonny_Pasianot_FeNi__MO_267721408934_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 20:43:18 -1023.921033 0.6755 MDMin: 1 20:43:18 -1023.978810 0.5128 MDMin: 2 20:43:18 -1024.074923 0.3016 MDMin: 3 20:43:18 -1024.122243 0.1568 MDMin: 4 20:43:18 -1024.134631 0.1078 MDMin: 5 20:43:18 -1024.137373 0.1029 MDMin: 6 20:43:18 -1024.140221 0.0954 MDMin: 7 20:43:18 -1024.141228 0.0895 MDMin: 8 20:43:19 -1024.141984 0.0762 MDMin: 9 20:43:19 -1024.142658 0.0669 MDMin: 10 20:43:19 -1024.142961 0.0660 MDMin: 11 20:43:19 -1024.143085 0.0590 MDMin: 12 20:43:19 -1024.143318 0.0533 MDMin: 13 20:43:19 -1024.143555 0.0548 MDMin: 14 20:43:20 -1024.143663 0.0444 MDMin: 15 20:43:20 -1024.143726 0.0418 MDMin: 16 20:43:20 -1024.143825 0.0472 MDMin: 17 20:43:20 -1024.143868 0.0429 MDMin: 18 20:43:20 -1024.143913 0.0424 MDMin: 19 20:43:20 -1024.143961 0.0458 MDMin: 20 20:43:20 -1024.143987 0.0425 MDMin: 21 20:43:20 -1024.144012 0.0466 MDMin: 22 20:43:21 -1024.144023 0.0464 MDMin: 23 20:43:21 -1024.144038 0.0436 MDMin: 24 20:43:21 -1024.144044 0.0422 MDMin: 25 20:43:21 -1024.144058 0.0481 MDMin: 26 20:43:21 -1024.144059 0.0402 MDMin: 27 20:43:21 -1024.144063 0.0406 MDMin: 28 20:43:21 -1024.144070 0.0430 MDMin: 29 20:43:21 -1024.144072 0.0495 MDMin: 30 20:43:21 -1024.144067 0.0624 MDMin: 31 20:43:22 -1024.144054 0.0812 MDMin: 32 20:43:22 -1024.144038 0.1028 MDMin: 33 20:43:22 -1024.144020 0.1203 MDMin: 34 20:43:22 -1024.144003 0.1230 MDMin: 35 20:43:22 -1024.143997 0.1226 MDMin: 36 20:43:22 -1024.143994 0.1286 MDMin: 37 20:43:22 -1024.143987 0.1471 MDMin: 38 20:43:22 -1024.143978 0.1709 MDMin: 39 20:43:23 -1024.143970 0.1923 MDMin: 40 20:43:23 -1024.143965 0.2065 MDMin: 41 20:43:23 -1024.143959 0.2202 MDMin: 42 20:43:23 -1024.143951 0.2330 MDMin: 43 20:43:23 -1024.143943 0.2381 MDMin: 44 20:43:23 -1024.143937 0.2342 MDMin: 45 20:43:24 -1024.143932 0.2264 MDMin: 46 20:43:24 -1024.143925 0.2103 MDMin: 47 20:43:24 -1024.143918 0.1835 MDMin: 48 20:43:24 -1024.143911 0.1588 MDMin: 49 20:43:24 -1024.143907 0.1439 MDMin: 50 20:43:24 -1024.143901 0.1235 MDMin: 51 20:43:24 -1024.143805 0.0690 MDMin: 52 20:43:25 -1024.143683 0.0647 MDMin: 53 20:43:25 -1024.143478 0.0576 MDMin: 54 20:43:25 -1024.143207 0.0485 MDMin: 55 20:43:25 -1024.143000 0.0421 MDMin: 56 20:43:25 -1024.142919 0.0397 MDMin: 57 20:43:25 -1024.142759 0.0416 MDMin: 58 20:43:25 -1024.142531 0.0475 MDMin: 59 20:43:26 -1024.142273 0.0564 MDMin: 60 20:43:26 -1024.142090 0.0654 MDMin: 61 20:43:26 -1024.142038 0.0688 MDMin: 62 20:43:26 -1024.141954 0.0745 MDMin: 63 20:43:26 -1024.141843 0.0828 MDMin: 64 20:43:26 -1024.141730 0.0917 MDMin: 65 20:43:26 -1024.141653 0.1136 MDMin: 66 20:43:26 -1024.141619 0.1278 MDMin: 67 20:43:27 -1024.141583 0.1455 MDMin: 68 20:43:27 -1024.141539 0.1716 MDMin: 69 20:43:27 -1024.141498 0.2010 MDMin: 70 20:43:27 -1024.141472 0.2219 MDMin: 71 20:43:27 -1024.141457 0.2335 MDMin: 72 20:43:27 -1024.141441 0.2432 MDMin: 73 20:43:27 -1024.141426 0.2454 MDMin: 74 20:43:27 -1024.141415 0.2349 MDMin: 75 20:43:27 -1024.141411 0.2223 MDMin: 76 20:43:28 -1024.141408 0.2060 MDMin: 77 20:43:28 -1024.141407 0.1782 MDMin: 78 20:43:28 -1024.141410 0.1454 MDMin: 79 20:43:28 -1024.141413 0.1275 MDMin: 80 20:43:28 -1024.141418 0.1143 MDMin: 81 20:43:28 -1024.141426 0.0944 MDMin: 82 20:43:28 -1024.141442 0.0720 MDMin: 83 20:43:28 -1024.141456 0.0597 MDMin: 84 20:43:28 -1024.141463 0.0553 MDMin: 85 20:43:28 -1024.141480 0.0456 MDMin: 86 20:43:29 -1024.141512 0.0329 MDMin: 87 20:43:29 -1024.141564 0.0257 MDMin: 88 20:43:29 -1024.141627 0.0273 MDMin: 89 20:43:29 -1024.141588 0.1472 MDMin: 90 20:43:29 -1024.141546 0.1464 MDMin: 91 20:43:29 -1024.141476 0.1402 MDMin: 92 20:43:29 -1024.141400 0.1217 MDMin: 93 20:43:29 -1024.141351 0.0870 MDMin: 94 20:43:30 -1024.141357 0.0623 MDMin: 95 20:43:30 -1024.141360 0.0599 MDMin: 96 20:43:30 -1024.141380 0.0496 MDMin: 97 20:43:30 -1024.141386 0.0476 MDMin: 98 20:43:30 -1024.141415 0.0400 MDMin: 99 20:43:30 -1024.141424 0.0382 MDMin: 100 20:43:30 -1024.141458 0.0324 MDMin: 101 20:43:31 -1024.141493 0.0279 MDMin: 102 20:43:31 -1024.141524 0.0273 MDMin: 103 20:43:31 -1024.141563 0.0276 MDMin: 104 20:43:31 -1024.141614 0.0280 MDMin: 105 20:43:31 -1024.141666 0.0284 MDMin: 106 20:43:31 -1024.141708 0.0286 MDMin: 107 20:43:31 -1024.141753 0.0288 MDMin: 108 20:43:31 -1024.141814 0.0291 MDMin: 109 20:43:31 -1024.141880 0.0293 MDMin: 110 20:43:31 -1024.141934 0.0295 MDMin: 111 20:43:32 -1024.141982 0.0296 MDMin: 112 20:43:32 -1024.142043 0.0298 MDMin: 113 20:43:32 -1024.142117 0.0300 MDMin: 114 20:43:32 -1024.142183 0.0302 MDMin: 115 20:43:32 -1024.142235 0.0303 MDMin: 116 20:43:32 -1024.142293 0.0304 MDMin: 117 20:43:32 -1024.142366 0.0306 MDMin: 118 20:43:32 -1024.142441 0.0308 MDMin: 119 20:43:33 -1024.142500 0.0310 MDMin: 120 20:43:33 -1024.142554 0.0311 MDMin: 121 20:43:33 -1024.142621 0.0313 MDMin: 122 20:43:33 -1024.142698 0.0316 MDMin: 123 20:43:33 -1024.142766 0.0318 MDMin: 124 20:43:33 -1024.142820 0.0320 MDMin: 125 20:43:34 -1024.142879 0.0323 MDMin: 126 20:43:34 -1024.142951 0.0326 MDMin: 127 20:43:34 -1024.143024 0.0330 MDMin: 128 20:43:34 -1024.143082 0.0333 MDMin: 129 20:43:34 -1024.143135 0.0337 MDMin: 130 20:43:34 -1024.143199 0.0342 MDMin: 131 20:43:35 -1024.143270 0.0348 MDMin: 132 20:43:35 -1024.143334 0.0354 MDMin: 133 20:43:35 -1024.143386 0.0359 MDMin: 134 20:43:35 -1024.143441 0.0366 MDMin: 135 20:43:35 -1024.143506 0.0374 MDMin: 136 20:43:35 -1024.143571 0.0384 MDMin: 137 20:43:35 -1024.143626 0.0394 MDMin: 138 20:43:35 -1024.143676 0.0404 MDMin: 139 20:43:35 -1024.143732 0.0417 MDMin: 140 20:43:35 -1024.143794 0.0432 MDMin: 141 20:43:35 -1024.143852 0.0449 MDMin: 142 20:43:36 -1024.143900 0.0466 MDMin: 143 20:43:36 -1024.143950 0.0485 MDMin: 144 20:43:36 -1024.144004 0.0509 MDMin: 145 20:43:36 -1024.144061 0.0538 MDMin: 146 20:43:36 -1024.144111 0.0568 MDMin: 147 20:43:36 -1024.144157 0.0600 MDMin: 148 20:43:36 -1024.144204 0.0638 MDMin: 149 20:43:37 -1024.144256 0.0687 MDMin: 150 20:43:37 -1024.144306 0.0744 MDMin: 151 20:43:37 -1024.144351 0.0803 MDMin: 152 20:43:37 -1024.144394 0.0868 MDMin: 153 20:43:37 -1024.144439 0.0947 MDMin: 154 20:43:38 -1024.144486 0.1040 MDMin: 155 20:43:38 -1024.144531 0.1140 MDMin: 156 20:43:38 -1024.144572 0.1242 MDMin: 157 20:43:38 -1024.144612 0.1351 MDMin: 158 20:43:38 -1024.144654 0.1469 MDMin: 159 20:43:38 -1024.144696 0.1589 MDMin: 160 20:43:38 -1024.144736 0.1694 MDMin: 161 20:43:39 -1024.144773 0.1778 MDMin: 162 20:43:39 -1024.144810 0.1838 MDMin: 163 20:43:39 -1024.144847 0.1861 MDMin: 164 20:43:39 -1024.144884 0.1840 MDMin: 165 20:43:39 -1024.144918 0.1776 MDMin: 166 20:43:39 -1024.144951 0.1675 MDMin: 167 20:43:40 -1024.144984 0.1537 MDMin: 168 20:43:40 -1024.145018 0.1378 MDMin: 169 20:43:40 -1024.145049 0.1227 MDMin: 170 20:43:40 -1024.145079 0.1086 MDMin: 171 20:43:40 -1024.145109 0.0948 MDMin: 172 20:43:40 -1024.145140 0.0817 MDMin: 173 20:43:40 -1024.145169 0.0704 MDMin: 174 20:43:41 -1024.145195 0.0610 MDMin: 175 20:43:41 -1024.145222 0.0525 MDMin: 176 20:43:41 -1024.145251 0.0446 MDMin: 177 20:43:41 -1024.145278 0.0379 MDMin: 178 20:43:41 -1024.145302 0.0326 MDMin: 179 20:43:41 -1024.145326 0.0303 MDMin: 180 20:43:41 -1024.145352 0.0305 MDMin: 181 20:43:42 -1024.145377 0.0307 MDMin: 182 20:43:42 -1024.145399 0.0308 MDMin: 183 20:43:42 -1024.145420 0.0308 MDMin: 184 20:43:42 -1024.145444 0.0308 MDMin: 185 20:43:42 -1024.145467 0.0307 MDMin: 186 20:43:42 -1024.145487 0.0306 MDMin: 187 20:43:42 -1024.145506 0.0304 MDMin: 188 20:43:43 -1024.145527 0.0302 MDMin: 189 20:43:43 -1024.145549 0.0300 MDMin: 190 20:43:43 -1024.145568 0.0298 MDMin: 191 20:43:43 -1024.145584 0.0296 MDMin: 192 20:43:43 -1024.145603 0.0293 MDMin: 193 20:43:43 -1024.145623 0.0291 MDMin: 194 20:43:43 -1024.145642 0.0288 MDMin: 195 20:43:44 -1024.145656 0.0286 MDMin: 196 20:43:44 -1024.145672 0.0284 MDMin: 197 20:43:44 -1024.145691 0.0281 MDMin: 198 20:43:44 -1024.145708 0.0278 MDMin: 199 20:43:44 -1024.145722 0.0276 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1024.234806 Iterations: 15 Function evaluations: 30 Formation Energy: 1.71339359188 Migration Energy: 0.538140161185 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 20:43:48 -1774.204877 0.6770 MDMin: 1 20:43:48 -1774.262874 0.5133 MDMin: 2 20:43:49 -1774.359310 0.3014 MDMin: 3 20:43:49 -1774.406587 0.1567 MDMin: 4 20:43:50 -1774.418849 0.1073 MDMin: 5 20:43:50 -1774.421627 0.1026 MDMin: 6 20:43:50 -1774.424520 0.0949 MDMin: 7 20:43:50 -1774.425588 0.0847 MDMin: 8 20:43:50 -1774.426535 0.0780 MDMin: 9 20:43:51 -1774.427166 0.0661 MDMin: 10 20:43:51 -1774.427438 0.0623 MDMin: 11 20:43:51 -1774.427760 0.0615 MDMin: 12 20:43:51 -1774.427953 0.0540 MDMin: 13 20:43:52 -1774.428142 0.0496 MDMin: 14 20:43:52 -1774.428336 0.0516 MDMin: 15 20:43:52 -1774.428419 0.0436 MDMin: 16 20:43:52 -1774.428514 0.0419 MDMin: 17 20:43:52 -1774.428633 0.0458 MDMin: 18 20:43:53 -1774.428695 0.0452 MDMin: 19 20:43:53 -1774.428746 0.0451 MDMin: 20 20:43:53 -1774.428802 0.0431 MDMin: 21 20:43:53 -1774.428839 0.0392 MDMin: 22 20:43:54 -1774.428885 0.0489 MDMin: 23 20:43:54 -1774.428900 0.0488 MDMin: 24 20:43:54 -1774.428919 0.0403 MDMin: 25 20:43:54 -1774.428929 0.0401 MDMin: 26 20:43:55 -1774.428951 0.0401 MDMin: 27 20:43:55 -1774.428977 0.0435 MDMin: 28 20:43:55 -1774.428993 0.0539 MDMin: 29 20:43:56 -1774.428997 0.0714 MDMin: 30 20:43:56 -1774.428993 0.0884 MDMin: 31 20:43:56 -1774.428991 0.0934 MDMin: 32 20:43:57 -1774.428989 0.1000 MDMin: 33 20:43:57 -1774.428984 0.1095 MDMin: 34 20:43:57 -1774.428977 0.1182 MDMin: 35 20:43:57 -1774.428971 0.1217 MDMin: 36 20:43:57 -1774.428968 0.1219 MDMin: 37 20:43:58 -1774.428963 0.1204 MDMin: 38 20:43:58 -1774.428956 0.1187 MDMin: 39 20:43:58 -1774.428948 0.1401 MDMin: 40 20:43:59 -1774.428943 0.1559 MDMin: 41 20:43:59 -1774.428939 0.1684 MDMin: 42 20:43:59 -1774.428933 0.1861 MDMin: 43 20:44:00 -1774.428925 0.2069 MDMin: 44 20:44:00 -1774.428918 0.2225 MDMin: 45 20:44:00 -1774.428913 0.2294 MDMin: 46 20:44:00 -1774.428908 0.2327 MDMin: 47 20:44:00 -1774.428901 0.2298 MDMin: 48 20:44:01 -1774.428893 0.2160 MDMin: 49 20:44:01 -1774.428888 0.2007 MDMin: 50 20:44:01 -1774.428884 0.1871 MDMin: 51 20:44:01 -1774.428877 0.1640 MDMin: 52 20:44:02 -1774.428869 0.1331 MDMin: 53 20:44:02 -1774.428801 0.0654 MDMin: 54 20:44:02 -1774.428749 0.0636 MDMin: 55 20:44:02 -1774.428580 0.0573 MDMin: 56 20:44:03 -1774.428370 0.0502 MDMin: 57 20:44:03 -1774.428211 0.0454 MDMin: 58 20:44:03 -1774.428112 0.0425 MDMin: 59 20:44:04 -1774.427966 0.0384 MDMin: 60 20:44:04 -1774.427774 0.0427 MDMin: 61 20:44:04 -1774.427607 0.0476 MDMin: 62 20:44:04 -1774.427522 0.0507 MDMin: 63 20:44:05 -1774.427427 0.0546 MDMin: 64 20:44:05 -1774.427298 0.0605 MDMin: 65 20:44:05 -1774.427166 0.0676 MDMin: 66 20:44:05 -1774.427076 0.0732 MDMin: 67 20:44:05 -1774.427017 0.0772 MDMin: 68 20:44:06 -1774.426943 0.0823 MDMin: 69 20:44:06 -1774.426856 0.0880 MDMin: 70 20:44:06 -1774.426781 0.0964 MDMin: 71 20:44:07 -1774.426733 0.1108 MDMin: 72 20:44:07 -1774.426693 0.1251 MDMin: 73 20:44:07 -1774.426648 0.1450 MDMin: 74 20:44:08 -1774.426601 0.1697 MDMin: 75 20:44:08 -1774.426565 0.1925 MDMin: 76 20:44:09 -1774.426541 0.2092 MDMin: 77 20:44:09 -1774.426519 0.2242 MDMin: 78 20:44:09 -1774.426497 0.2371 MDMin: 79 20:44:09 -1774.426478 0.2420 MDMin: 80 20:44:09 -1774.426466 0.2379 MDMin: 81 20:44:09 -1774.426458 0.2287 MDMin: 82 20:44:10 -1774.426451 0.2113 MDMin: 83 20:44:10 -1774.426447 0.1847 MDMin: 84 20:44:10 -1774.426445 0.1603 MDMin: 85 20:44:10 -1774.426446 0.1434 MDMin: 86 20:44:10 -1774.426448 0.1226 MDMin: 87 20:44:10 -1774.426454 0.0987 MDMin: 88 20:44:11 -1774.426461 0.0825 MDMin: 89 20:44:11 -1774.426467 0.0742 MDMin: 90 20:44:11 -1774.426477 0.0626 MDMin: 91 20:44:12 -1774.426494 0.0487 MDMin: 92 20:44:12 -1774.426511 0.0392 MDMin: 93 20:44:12 -1774.426519 0.0358 MDMin: 94 20:44:12 -1774.426535 0.0304 MDMin: 95 20:44:13 -1774.426561 0.0255 MDMin: 96 20:44:13 -1774.426592 0.0266 MDMin: 97 20:44:13 -1774.426605 0.0269 MDMin: 98 20:44:13 -1774.426619 0.0272 MDMin: 99 20:44:13 -1774.426539 0.1384 MDMin: 100 20:44:13 -1774.426504 0.1391 MDMin: 101 20:44:14 -1774.426449 0.1368 MDMin: 102 20:44:14 -1774.426394 0.1249 MDMin: 103 20:44:14 -1774.426370 0.1001 MDMin: 104 20:44:14 -1774.426372 0.0920 MDMin: 105 20:44:15 -1774.426373 0.0890 MDMin: 106 20:44:15 -1774.426384 0.0787 MDMin: 107 20:44:15 -1774.426403 0.0679 MDMin: 108 20:44:16 -1774.426422 0.0607 MDMin: 109 20:44:16 -1774.426442 0.0548 MDMin: 110 20:44:16 -1774.426475 0.0472 MDMin: 111 20:44:16 -1774.426520 0.0392 MDMin: 112 20:44:17 -1774.426558 0.0342 MDMin: 113 20:44:17 -1774.426587 0.0311 MDMin: 114 20:44:17 -1774.426634 0.0275 MDMin: 115 20:44:17 -1774.426703 0.0281 MDMin: 116 20:44:17 -1774.426767 0.0286 MDMin: 117 20:44:17 -1774.426801 0.0288 MDMin: 118 20:44:18 -1774.426854 0.0292 MDMin: 119 20:44:18 -1774.426935 0.0296 MDMin: 120 20:44:18 -1774.427022 0.0300 MDMin: 121 20:44:18 -1774.427070 0.0302 MDMin: 122 20:44:18 -1774.427114 0.0304 MDMin: 123 20:44:19 -1774.427185 0.0307 MDMin: 124 20:44:19 -1774.427280 0.0311 MDMin: 125 20:44:19 -1774.427361 0.0314 MDMin: 126 20:44:19 -1774.427403 0.0316 MDMin: 127 20:44:19 -1774.427464 0.0318 MDMin: 128 20:44:20 -1774.427552 0.0322 MDMin: 129 20:44:20 -1774.427645 0.0326 MDMin: 130 20:44:20 -1774.427703 0.0328 MDMin: 131 20:44:20 -1774.427748 0.0330 MDMin: 132 20:44:20 -1774.427819 0.0334 MDMin: 133 20:44:21 -1774.427912 0.0339 MDMin: 134 20:44:21 -1774.427997 0.0344 MDMin: 135 20:44:21 -1774.428044 0.0348 MDMin: 136 20:44:22 -1774.428097 0.0352 MDMin: 137 20:44:22 -1774.428173 0.0358 MDMin: 138 20:44:22 -1774.428259 0.0365 MDMin: 139 20:44:22 -1774.428322 0.0372 MDMin: 140 20:44:22 -1774.428366 0.0377 MDMin: 141 20:44:23 -1774.428427 0.0384 MDMin: 142 20:44:23 -1774.428506 0.0395 MDMin: 143 20:44:23 -1774.428582 0.0407 MDMin: 144 20:44:23 -1774.428631 0.0416 MDMin: 145 20:44:24 -1774.428677 0.0425 MDMin: 146 20:44:24 -1774.428741 0.0439 MDMin: 147 20:44:24 -1774.428814 0.0458 MDMin: 148 20:44:24 -1774.428875 0.0475 MDMin: 149 20:44:24 -1774.428918 0.0490 MDMin: 150 20:44:25 -1774.428968 0.0509 MDMin: 151 20:44:25 -1774.429031 0.0536 MDMin: 152 20:44:25 -1774.429095 0.0567 MDMin: 153 20:44:25 -1774.429144 0.0596 MDMin: 154 20:44:25 -1774.429186 0.0624 MDMin: 155 20:44:26 -1774.429237 0.0663 MDMin: 156 20:44:26 -1774.429296 0.0716 MDMin: 157 20:44:26 -1774.429350 0.0774 MDMin: 158 20:44:26 -1774.429392 0.0828 MDMin: 159 20:44:26 -1774.429434 0.0888 MDMin: 160 20:44:26 -1774.429484 0.0968 MDMin: 161 20:44:26 -1774.429536 0.1063 MDMin: 162 20:44:27 -1774.429582 0.1158 MDMin: 163 20:44:27 -1774.429621 0.1246 MDMin: 164 20:44:27 -1774.429662 0.1346 MDMin: 165 20:44:27 -1774.429708 0.1460 MDMin: 166 20:44:27 -1774.429753 0.1572 MDMin: 167 20:44:28 -1774.429792 0.1661 MDMin: 168 20:44:28 -1774.429829 0.1730 MDMin: 169 20:44:28 -1774.429868 0.1782 MDMin: 170 20:44:28 -1774.429909 0.1801 MDMin: 171 20:44:28 -1774.429948 0.1779 MDMin: 172 20:44:28 -1774.429981 0.1724 MDMin: 173 20:44:29 -1774.430015 0.1637 MDMin: 174 20:44:29 -1774.430051 0.1507 MDMin: 175 20:44:29 -1774.430087 0.1361 MDMin: 176 20:44:29 -1774.430118 0.1231 MDMin: 177 20:44:29 -1774.430148 0.1107 MDMin: 178 20:44:30 -1774.430181 0.0972 MDMin: 179 20:44:30 -1774.430215 0.0842 MDMin: 180 20:44:30 -1774.430244 0.0740 MDMin: 181 20:44:31 -1774.430270 0.0655 MDMin: 182 20:44:31 -1774.430300 0.0568 MDMin: 183 20:44:31 -1774.430331 0.0484 MDMin: 184 20:44:31 -1774.430359 0.0418 MDMin: 185 20:44:32 -1774.430383 0.0369 MDMin: 186 20:44:32 -1774.430409 0.0320 MDMin: 187 20:44:32 -1774.430438 0.0299 MDMin: 188 20:44:33 -1774.430465 0.0301 MDMin: 189 20:44:33 -1774.430486 0.0303 MDMin: 190 20:44:33 -1774.430508 0.0304 MDMin: 191 20:44:33 -1774.430535 0.0304 MDMin: 192 20:44:33 -1774.430561 0.0304 MDMin: 193 20:44:33 -1774.430580 0.0304 MDMin: 194 20:44:34 -1774.430599 0.0303 MDMin: 195 20:44:34 -1774.430624 0.0301 MDMin: 196 20:44:34 -1774.430649 0.0300 MDMin: 197 20:44:34 -1774.430667 0.0298 MDMin: 198 20:44:35 -1774.430683 0.0297 MDMin: 199 20:44:35 -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: 1.71293079744 Migration Energy: 0.537368427325 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 20:44:40 -2821.303633 0.6771 MDMin: 1 20:44:40 -2821.361659 0.5137 MDMin: 2 20:44:40 -2821.458148 0.3015 MDMin: 3 20:44:40 -2821.505507 0.1568 MDMin: 4 20:44:41 -2821.517789 0.1074 MDMin: 5 20:44:41 -2821.520571 0.1027 MDMin: 6 20:44:42 -2821.523468 0.0950 MDMin: 7 20:44:42 -2821.524543 0.0890 MDMin: 8 20:44:42 -2821.525380 0.0757 MDMin: 9 20:44:43 -2821.526162 0.0661 MDMin: 10 20:44:43 -2821.526538 0.0653 MDMin: 11 20:44:43 -2821.526688 0.0582 MDMin: 12 20:44:43 -2821.526978 0.0524 MDMin: 13 20:44:44 -2821.527303 0.0545 MDMin: 14 20:44:44 -2821.527457 0.0441 MDMin: 15 20:44:44 -2821.527548 0.0430 MDMin: 16 20:44:45 -2821.527701 0.0429 MDMin: 17 20:44:45 -2821.527859 0.0454 MDMin: 18 20:44:45 -2821.527924 0.0484 MDMin: 19 20:44:46 -2821.527963 0.0416 MDMin: 20 20:44:46 -2821.527999 0.0497 MDMin: 21 20:44:46 -2821.528041 0.0394 MDMin: 22 20:44:46 -2821.528070 0.0505 MDMin: 23 20:44:47 -2821.528096 0.0388 MDMin: 24 20:44:47 -2821.528122 0.0380 MDMin: 25 20:44:47 -2821.528160 0.0503 MDMin: 26 20:44:47 -2821.528176 0.0403 MDMin: 27 20:44:48 -2821.528190 0.0410 MDMin: 28 20:44:48 -2821.528214 0.0485 MDMin: 29 20:44:48 -2821.528222 0.0452 MDMin: 30 20:44:49 -2821.528230 0.0464 MDMin: 31 20:44:49 -2821.528246 0.0497 MDMin: 32 20:44:49 -2821.528264 0.0575 MDMin: 33 20:44:50 -2821.528274 0.0524 MDMin: 34 20:44:50 -2821.528277 0.0480 MDMin: 35 20:44:50 -2821.528284 0.0420 MDMin: 36 20:44:50 -2821.528281 0.0684 MDMin: 37 20:44:51 -2821.528283 0.0691 MDMin: 38 20:44:51 -2821.528286 0.0714 MDMin: 39 20:44:51 -2821.528285 0.0488 MDMin: 40 20:44:52 -2821.528284 0.0784 MDMin: 41 20:44:52 -2821.528282 0.0485 MDMin: 42 20:44:52 -2821.528281 0.0809 MDMin: 43 20:44:53 -2821.528279 0.0485 MDMin: 44 20:44:53 -2821.528278 0.0819 MDMin: 45 20:44:53 -2821.528276 0.0488 MDMin: 46 20:44:53 -2821.528273 0.0824 MDMin: 47 20:44:54 -2821.528272 0.0838 MDMin: 48 20:44:54 -2821.528266 0.0501 MDMin: 49 20:44:54 -2821.528264 0.0500 MDMin: 50 20:44:55 -2821.528258 0.0855 MDMin: 51 20:44:55 -2821.528256 0.0505 MDMin: 52 20:44:55 -2821.528252 0.0848 MDMin: 53 20:44:56 -2821.528250 0.0860 MDMin: 54 20:44:56 -2821.528243 0.0528 MDMin: 55 20:44:56 -2821.528240 0.0527 MDMin: 56 20:44:57 -2821.528231 0.0526 MDMin: 57 20:44:57 -2821.528210 0.0775 MDMin: 58 20:44:57 -2821.528209 0.0781 MDMin: 59 20:44:58 -2821.528202 0.0796 MDMin: 60 20:44:58 -2821.528183 0.0579 MDMin: 61 20:44:58 -2821.528180 0.0577 MDMin: 62 20:44:59 -2821.528167 0.0574 MDMin: 63 20:44:59 -2821.528140 0.0594 MDMin: 64 20:44:59 -2821.528097 0.0666 MDMin: 65 20:45:00 -2821.528043 0.0768 MDMin: 66 20:45:00 -2821.527984 0.0838 MDMin: 67 20:45:00 -2821.527925 0.1169 MDMin: 68 20:45:01 -2821.527894 0.1425 MDMin: 69 20:45:01 -2821.527887 0.1491 MDMin: 70 20:45:01 -2821.527865 0.1697 MDMin: 71 20:45:02 -2821.527844 0.1887 MDMin: 72 20:45:02 -2821.527828 0.2020 MDMin: 73 20:45:02 -2821.527813 0.2133 MDMin: 74 20:45:02 -2821.527795 0.2235 MDMin: 75 20:45:03 -2821.527775 0.2281 MDMin: 76 20:45:03 -2821.527757 0.2256 MDMin: 77 20:45:03 -2821.527743 0.2187 MDMin: 78 20:45:04 -2821.527727 0.2055 MDMin: 79 20:45:04 -2821.527707 0.1843 MDMin: 80 20:45:04 -2821.527690 0.1628 MDMin: 81 20:45:05 -2821.527677 0.1467 MDMin: 82 20:45:05 -2821.527662 0.1279 MDMin: 83 20:45:05 -2821.527642 0.1061 MDMin: 84 20:45:06 -2821.527618 0.0400 MDMin: 85 20:45:06 -2821.527548 0.0376 MDMin: 86 20:45:07 -2821.527375 0.0343 MDMin: 87 20:45:07 -2821.527116 0.0292 MDMin: 88 20:45:07 -2821.526836 0.0275 MDMin: 89 20:45:08 -2821.526736 0.0287 MDMin: 90 20:45:08 -2821.526697 0.0293 MDMin: 91 20:45:08 -2821.526582 0.0309 MDMin: 92 20:45:09 -2821.526443 0.0331 MDMin: 93 20:45:09 -2821.526336 0.0351 MDMin: 94 20:45:09 -2821.526283 0.0361 MDMin: 95 20:45:10 -2821.526214 0.0375 MDMin: 96 20:45:10 -2821.526125 0.0392 MDMin: 97 20:45:11 -2821.526045 0.0406 MDMin: 98 20:45:11 -2821.526003 0.0412 MDMin: 99 20:45:11 -2821.525971 0.0416 MDMin: 100 20:45:12 -2821.525928 0.0430 MDMin: 101 20:45:12 -2821.525883 0.0504 MDMin: 102 20:45:12 -2821.525850 0.0580 MDMin: 103 20:45:13 -2821.525835 0.0631 MDMin: 104 20:45:13 -2821.525820 0.0694 MDMin: 105 20:45:13 -2821.525806 0.0789 MDMin: 106 20:45:14 -2821.525795 0.0911 MDMin: 107 20:45:14 -2821.525792 0.1023 MDMin: 108 20:45:14 -2821.525792 0.1115 MDMin: 109 20:45:14 -2821.525794 0.1233 MDMin: 110 20:45:15 -2821.525801 0.1388 MDMin: 111 20:45:15 -2821.525811 0.1548 MDMin: 112 20:45:16 -2821.525822 0.1669 MDMin: 113 20:45:16 -2821.525833 0.1763 MDMin: 114 20:45:16 -2821.525849 0.1848 MDMin: 115 20:45:16 -2821.525869 0.1891 MDMin: 116 20:45:17 -2821.525889 0.1869 MDMin: 117 20:45:17 -2821.525907 0.1809 MDMin: 118 20:45:17 -2821.525926 0.1705 MDMin: 119 20:45:17 -2821.525952 0.1530 MDMin: 120 20:45:18 -2821.525979 0.1334 MDMin: 121 20:45:18 -2821.526000 0.1195 MDMin: 122 20:45:18 -2821.526021 0.1059 MDMin: 123 20:45:19 -2821.526051 0.0889 MDMin: 124 20:45:19 -2821.526084 0.0730 MDMin: 125 20:45:19 -2821.526012 0.1494 MDMin: 126 20:45:20 -2821.525967 0.1477 MDMin: 127 20:45:20 -2821.525880 0.1401 MDMin: 128 20:45:20 -2821.525771 0.1207 MDMin: 129 20:45:21 -2821.525674 0.0878 MDMin: 130 20:45:21 -2821.525642 0.0655 MDMin: 131 20:45:21 -2821.525641 0.0630 MDMin: 132 20:45:21 -2821.525642 0.0526 MDMin: 133 20:45:22 -2821.525645 0.0505 MDMin: 134 20:45:22 -2821.525657 0.0427 MDMin: 135 20:45:22 -2821.525668 0.0391 MDMin: 136 20:45:23 -2821.525688 0.0338 MDMin: 137 20:45:23 -2821.525727 0.0270 MDMin: 138 20:45:23 -2821.525774 0.0273 MDMin: 139 20:45:23 -2821.525798 0.0275 MDMin: 140 20:45:24 -2821.525832 0.0278 MDMin: 141 20:45:24 -2821.525888 0.0282 MDMin: 142 20:45:25 -2821.525958 0.0286 MDMin: 143 20:45:25 -2821.526002 0.0288 MDMin: 144 20:45:25 -2821.526034 0.0290 MDMin: 145 20:45:26 -2821.526091 0.0292 MDMin: 146 20:45:26 -2821.526178 0.0295 MDMin: 147 20:45:26 -2821.526269 0.0299 MDMin: 148 20:45:26 -2821.526310 0.0300 MDMin: 149 20:45:27 -2821.526352 0.0302 MDMin: 150 20:45:27 -2821.526422 0.0304 MDMin: 151 20:45:27 -2821.526515 0.0307 MDMin: 152 20:45:28 -2821.526594 0.0310 MDMin: 153 20:45:28 -2821.526631 0.0312 MDMin: 154 20:45:28 -2821.526689 0.0314 MDMin: 155 20:45:28 -2821.526775 0.0318 MDMin: 156 20:45:29 -2821.526869 0.0323 MDMin: 157 20:45:29 -2821.526923 0.0326 MDMin: 158 20:45:29 -2821.526961 0.0328 MDMin: 159 20:45:30 -2821.527026 0.0332 MDMin: 160 20:45:30 -2821.527119 0.0338 MDMin: 161 20:45:30 -2821.527212 0.0345 MDMin: 162 20:45:30 -2821.527259 0.0350 MDMin: 163 20:45:31 -2821.527298 0.0354 MDMin: 164 20:45:31 -2821.527362 0.0360 MDMin: 165 20:45:31 -2821.527450 0.0371 MDMin: 166 20:45:32 -2821.527532 0.0382 MDMin: 167 20:45:32 -2821.527574 0.0389 MDMin: 168 20:45:32 -2821.527616 0.0396 MDMin: 169 20:45:32 -2821.527679 0.0409 MDMin: 170 20:45:33 -2821.527756 0.0426 MDMin: 171 20:45:33 -2821.527820 0.0443 MDMin: 172 20:45:33 -2821.527858 0.0454 MDMin: 173 20:45:34 -2821.527904 0.0469 MDMin: 174 20:45:34 -2821.527967 0.0493 MDMin: 175 20:45:34 -2821.528034 0.0523 MDMin: 176 20:45:34 -2821.528082 0.0548 MDMin: 177 20:45:35 -2821.528119 0.0570 MDMin: 178 20:45:35 -2821.528167 0.0602 MDMin: 179 20:45:35 -2821.528227 0.0649 MDMin: 180 20:45:35 -2821.528284 0.0704 MDMin: 181 20:45:36 -2821.528324 0.0749 MDMin: 182 20:45:36 -2821.528361 0.0797 MDMin: 183 20:45:36 -2821.528408 0.0864 MDMin: 184 20:45:36 -2821.528462 0.0951 MDMin: 185 20:45:36 -2821.528509 0.1038 MDMin: 186 20:45:37 -2821.528544 0.1113 MDMin: 187 20:45:37 -2821.528582 0.1197 MDMin: 188 20:45:37 -2821.528627 0.1300 MDMin: 189 20:45:38 -2821.528673 0.1410 MDMin: 190 20:45:38 -2821.528712 0.1500 MDMin: 191 20:45:38 -2821.528745 0.1570 MDMin: 192 20:45:38 -2821.528782 0.1632 MDMin: 193 20:45:39 -2821.528823 0.1676 MDMin: 194 20:45:39 -2821.528862 0.1683 MDMin: 195 20:45:40 -2821.528894 0.1659 MDMin: 196 20:45:40 -2821.528925 0.1608 MDMin: 197 20:45:40 -2821.528960 0.1518 MDMin: 198 20:45:41 -2821.528997 0.1393 MDMin: 199 20:45:41 -2821.529028 0.1274 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2821.618515 Iterations: 15 Function evaluations: 30 Formation Energy: 1.71272720457 Migration Energy: 0.536802162922 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5381401611853107, 1.7133935918839143] [6, 0.5373684273251911, 1.7129307974389576] [7, 0.5368021629219584, 1.7127272045722748] [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: [0.5381401611853107, 0.5373684273251911] Fitting Results: (array([0.53630835, 0.22897598]), 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: [0.5373684273251911, 0.5368021629219584] Fitting Results: (array([0.53583907, 0.33034171]), 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: [0.5381401611853107, 0.5373684273251911, 0.5368021629219584] Fitting Results: (array([0.53609797, 0.2583988 ]), array([8.54198961e-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: [1.7133935918839143, 1.7129307974389576] Fitting Results: (array([1.71229509, 0.13731264]), 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: [1.7129307974389576, 1.7127272045722748] Fitting Results: (array([1.71238094, 0.11876999]), 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: [1.7133935918839143, 1.7129307974389576, 1.7127272045722748] Fitting Results: (array([1.71233358, 0.13193037]), array([2.85838276e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5358390675589801, 0.0002591585385211267] Vacancy Formation Energy: [1.7123809363895706, 4.804678999192954e-05] FIRE Uncertainty: 8.08752133707e-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" 0.5358390675589801 "source-unit" "eV" "source-std-uncert-value" 0.0002591585385211267 } "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" 1.7123809363895706 "source-unit" "eV" "source-std-uncert-value" 4.804678999192954e-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" -8.244870201470386 "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" ] } } ]