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: V MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 bcc [3.031088910996914] 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 16:50:35 -1317.200484 0.5577 MDMin: 1 16:50:36 -1317.250440 0.4777 MDMin: 2 16:50:37 -1317.329495 0.2835 MDMin: 3 16:50:38 -1317.378324 0.1631 MDMin: 4 16:50:40 -1317.398399 0.0594 MDMin: 5 16:50:41 -1317.402939 0.0392 MDMin: 6 16:50:43 -1317.403508 0.0266 MDMin: 7 16:50:43 -1317.404052 0.0216 MDMin: 8 16:50:45 -1317.404477 0.0220 MDMin: 9 16:50:45 -1317.404827 0.0204 MDMin: 10 16:50:47 -1317.405050 0.0191 MDMin: 11 16:50:48 -1317.405114 0.0186 MDMin: 12 16:50:50 -1317.405160 0.0184 MDMin: 13 16:50:51 -1317.405211 0.0183 MDMin: 14 16:50:53 -1317.405260 0.0208 MDMin: 15 16:50:54 -1317.405302 0.0344 MDMin: 16 16:50:56 -1317.405333 0.0547 MDMin: 17 16:50:57 -1317.405353 0.0788 MDMin: 18 16:50:59 -1317.405367 0.1030 MDMin: 19 16:51:00 -1317.405377 0.1265 MDMin: 20 16:51:00 -1317.405386 0.1479 MDMin: 21 16:51:02 -1317.405394 0.1623 MDMin: 22 16:51:04 -1317.405401 0.1633 MDMin: 23 16:51:05 -1317.405407 0.1484 MDMin: 24 16:51:07 -1317.405412 0.1253 MDMin: 25 16:51:09 -1317.405415 0.1274 MDMin: 26 16:51:10 -1317.405418 0.1390 MDMin: 27 16:51:12 -1317.405420 0.1496 MDMin: 28 16:51:13 -1317.405422 0.1582 MDMin: 29 16:51:14 -1317.405425 0.1613 MDMin: 30 16:51:16 -1317.405427 0.1561 MDMin: 31 16:51:17 -1317.405429 0.1466 MDMin: 32 16:51:18 -1317.405430 0.1380 MDMin: 33 16:51:20 -1317.405431 0.1275 MDMin: 34 16:51:21 -1317.405433 0.1138 MDMin: 35 16:51:23 -1317.405435 0.0986 MDMin: 36 16:51:24 -1317.405436 0.0851 MDMin: 37 16:51:25 -1317.405438 0.0851 MDMin: 38 16:51:26 -1317.405439 0.0916 MDMin: 39 16:51:28 -1317.405440 0.0997 MDMin: 40 16:51:31 -1317.405441 0.1105 MDMin: 41 16:51:32 -1317.405442 0.1244 MDMin: 42 16:51:34 -1317.405444 0.1406 MDMin: 43 16:51:35 -1317.405445 0.1569 MDMin: 44 16:51:37 -1317.405447 0.1693 MDMin: 45 16:51:38 -1317.405448 0.1770 MDMin: 46 16:51:40 -1317.405449 0.1813 MDMin: 47 16:51:42 -1317.405450 0.1812 MDMin: 48 16:51:45 -1317.405451 0.1748 MDMin: 49 16:51:46 -1317.405453 0.1620 MDMin: 50 16:51:47 -1317.405454 0.1479 MDMin: 51 16:51:48 -1317.405455 0.1366 MDMin: 52 16:51:49 -1317.405456 0.1254 MDMin: 53 16:51:50 -1317.405457 0.1122 MDMin: 54 16:51:52 -1317.405459 0.0979 MDMin: 55 16:51:55 -1317.405460 0.0846 MDMin: 56 16:51:58 -1317.405461 0.0754 MDMin: 57 16:52:01 -1317.405462 0.0695 MDMin: 58 16:52:03 -1317.405463 0.0631 MDMin: 59 16:52:05 -1317.405465 0.0555 MDMin: 60 16:52:06 -1317.405466 0.0471 MDMin: 61 16:52:07 -1317.405468 0.0395 MDMin: 62 16:52:08 -1317.405469 0.0365 MDMin: 63 16:52:10 -1317.405470 0.0365 MDMin: 64 16:52:12 -1317.405426 0.0557 MDMin: 65 16:52:14 -1317.405350 0.0543 MDMin: 66 16:52:15 -1317.405252 0.0522 MDMin: 67 16:52:17 -1317.405174 0.0494 MDMin: 68 16:52:19 -1317.405169 0.0463 MDMin: 69 16:52:20 -1317.405288 0.0429 MDMin: 70 16:52:21 -1317.405482 0.1016 MDMin: 71 16:52:22 -1317.405482 0.0986 MDMin: 72 16:52:24 -1317.405483 0.0894 MDMin: 73 16:52:25 -1317.405484 0.0748 MDMin: 74 16:52:27 -1317.405487 0.0566 MDMin: 75 16:52:29 -1317.405490 0.0384 MDMin: 76 16:52:31 -1317.405495 0.0304 MDMin: 77 16:52:33 -1317.405501 0.0311 MDMin: 78 16:52:34 -1317.405507 0.0317 MDMin: 79 16:52:35 -1317.405509 0.0319 MDMin: 80 16:52:36 -1317.405510 0.0320 MDMin: 81 16:52:37 -1317.405512 0.0322 MDMin: 82 16:52:40 -1317.405514 0.0326 MDMin: 83 16:52:42 -1317.405517 0.0332 MDMin: 84 16:52:44 -1317.405521 0.0341 MDMin: 85 16:52:45 -1317.405525 0.0355 MDMin: 86 16:52:47 -1317.405529 0.0374 MDMin: 87 16:52:49 -1317.405534 0.0401 MDMin: 88 16:52:51 -1317.405538 0.0429 MDMin: 89 16:52:52 -1317.405540 0.0439 MDMin: 90 16:52:54 -1317.405541 0.0453 MDMin: 91 16:52:55 -1317.405544 0.0474 MDMin: 92 16:52:57 -1317.405547 0.0501 MDMin: 93 16:52:59 -1317.405550 0.0535 MDMin: 94 16:53:01 -1317.405554 0.0572 MDMin: 95 16:53:03 -1317.405558 0.0604 MDMin: 96 16:53:06 -1317.405561 0.0620 MDMin: 97 16:53:09 -1317.405562 0.0625 MDMin: 98 16:53:11 -1317.405564 0.0630 MDMin: 99 16:53:13 -1317.405567 0.0629 MDMin: 100 16:53:15 -1317.405570 0.0615 MDMin: 101 16:53:18 -1317.405574 0.0579 MDMin: 102 16:53:21 -1317.405579 0.0516 MDMin: 103 16:53:23 -1317.405583 0.0464 MDMin: 104 16:53:24 -1317.405583 0.0457 MDMin: 105 16:53:26 -1317.405585 0.0438 MDMin: 106 16:53:27 -1317.405587 0.0413 MDMin: 107 16:53:30 -1317.405590 0.0380 MDMin: 108 16:53:32 -1317.405593 0.0341 MDMin: 109 16:53:33 -1317.405597 0.0302 MDMin: 110 16:53:35 -1317.405601 0.0273 MDMin: 111 16:53:37 -1317.405603 0.0271 MDMin: 112 16:53:39 -1317.405604 0.0270 MDMin: 113 16:53:40 -1317.405606 0.0269 MDMin: 114 16:53:41 -1317.405609 0.0267 MDMin: 115 16:53:43 -1317.405612 0.0264 MDMin: 116 16:53:45 -1317.405616 0.0261 MDMin: 117 16:53:47 -1317.405620 0.0256 MDMin: 118 16:53:48 -1317.405622 0.0254 MDMin: 119 16:53:50 -1317.405624 0.0253 MDMin: 120 16:53:52 -1317.405626 0.0251 MDMin: 121 16:53:53 -1317.405628 0.0248 MDMin: 122 16:53:55 -1317.405631 0.0244 MDMin: 123 16:53:57 -1317.405635 0.0240 MDMin: 124 16:53:58 -1317.405638 0.0664 MDMin: 125 16:54:00 -1317.405576 0.0630 MDMin: 126 16:54:01 -1317.405489 0.0565 MDMin: 127 16:54:02 -1317.405392 0.0461 MDMin: 128 16:54:04 -1317.405302 0.0328 MDMin: 129 16:54:06 -1317.405233 0.0188 MDMin: 130 16:54:08 -1317.405192 0.0204 MDMin: 131 16:54:10 -1317.405180 0.0341 MDMin: 132 16:54:12 -1317.405179 0.0615 MDMin: 133 16:54:14 -1317.405180 0.0793 MDMin: 134 16:54:16 -1317.405183 0.1026 MDMin: 135 16:54:18 -1317.405188 0.1308 MDMin: 136 16:54:20 -1317.405196 0.1570 MDMin: 137 16:54:21 -1317.405209 0.1902 MDMin: 138 16:54:23 -1317.405226 0.2131 MDMin: 139 16:54:24 -1317.405251 0.2150 MDMin: 140 16:54:26 -1317.405283 0.1882 MDMin: 141 16:54:27 -1317.405307 0.1613 MDMin: 142 16:54:29 -1317.405313 0.1556 MDMin: 143 16:54:30 -1317.405325 0.1419 MDMin: 144 16:54:32 -1317.405343 0.1241 MDMin: 145 16:54:34 -1317.405368 0.1025 MDMin: 146 16:54:36 -1317.405400 0.0807 MDMin: 147 16:54:37 -1317.405435 0.0675 MDMin: 148 16:54:38 -1317.405458 0.0731 MDMin: 149 16:54:39 -1317.405471 0.0768 MDMin: 150 16:54:41 -1317.405488 0.0823 MDMin: 151 16:54:42 -1317.405512 0.0904 MDMin: 152 16:54:43 -1317.405540 0.1015 MDMin: 153 16:54:44 -1317.405573 0.1161 MDMin: 154 16:54:45 -1317.405607 0.1326 MDMin: 155 16:54:47 -1317.405641 0.1468 MDMin: 156 16:54:48 -1317.405668 0.1531 MDMin: 157 16:54:50 -1317.405681 0.1541 MDMin: 158 16:54:52 -1317.405696 0.1529 MDMin: 159 16:54:55 -1317.405714 0.1480 MDMin: 160 16:54:57 -1317.405738 0.1378 MDMin: 161 16:54:59 -1317.405764 0.1225 MDMin: 162 16:55:00 -1317.405788 0.1079 MDMin: 163 16:55:03 -1317.405801 0.1010 MDMin: 164 16:55:04 -1317.405811 0.0954 MDMin: 165 16:55:04 -1317.405825 0.0881 MDMin: 166 16:55:06 -1317.405843 0.0790 MDMin: 167 16:55:07 -1317.405864 0.0685 MDMin: 168 16:55:08 -1317.405886 0.0581 MDMin: 169 16:55:10 -1317.405900 0.0523 MDMin: 170 16:55:11 -1317.405905 0.0500 MDMin: 171 16:55:12 -1317.405914 0.0461 MDMin: 172 16:55:15 -1317.405869 0.0527 MDMin: 173 16:55:15 -1317.405716 0.0509 MDMin: 174 16:55:16 -1317.405520 0.0482 MDMin: 175 16:55:18 -1317.405327 0.0451 MDMin: 176 16:55:20 -1317.405199 0.0417 MDMin: 177 16:55:21 -1317.405200 0.0381 MDMin: 178 16:55:23 -1317.405369 0.0355 MDMin: 179 16:55:26 -1317.405682 0.0488 MDMin: 180 16:55:27 -1317.406017 0.0614 MDMin: 181 16:55:29 -1317.406168 0.0667 MDMin: 182 16:55:31 -1317.406274 0.0701 MDMin: 183 16:55:33 -1317.406431 0.0745 MDMin: 184 16:55:33 -1317.406643 0.0789 MDMin: 185 16:55:34 -1317.406910 0.0823 MDMin: 186 16:55:35 -1317.407229 0.0835 MDMin: 187 16:55:37 -1317.407600 0.0814 MDMin: 188 16:55:39 -1317.408010 0.0755 MDMin: 189 16:55:40 -1317.408374 0.0679 MDMin: 190 16:55:40 -1317.408502 0.0648 MDMin: 191 16:55:42 -1317.408627 0.0623 MDMin: 192 16:55:42 -1317.408795 0.0683 MDMin: 193 16:55:44 -1317.409003 0.0767 MDMin: 194 16:55:45 -1317.409243 0.0882 MDMin: 195 16:55:47 -1317.409501 0.1031 MDMin: 196 16:55:48 -1317.409759 0.1208 MDMin: 197 16:55:49 -1317.409989 0.1392 MDMin: 198 16:55:51 -1317.410152 0.1526 MDMin: 199 16:55:52 -1317.410266 0.1609 MDMin: 200 16:55:53 -1317.410385 0.1676 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1317.515281 Iterations: 15 Function evaluations: 31 Formation Energy: 2.075147857910224 Migration Energy: 0.10957265411411754 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:55:58 -2281.803844 0.5587 MDMin: 1 16:56:01 -2281.853838 0.4785 MDMin: 2 16:56:04 -2281.933020 0.2838 MDMin: 3 16:56:05 -2281.981799 0.1624 MDMin: 4 16:56:08 -2282.001929 0.0595 MDMin: 5 16:56:10 -2282.006374 0.0350 MDMin: 6 16:56:12 -2282.006879 0.0279 MDMin: 7 16:56:14 -2282.007384 0.0224 MDMin: 8 16:56:16 -2282.007794 0.0215 MDMin: 9 16:56:17 -2282.008169 0.0198 MDMin: 10 16:56:19 -2282.008459 0.0176 MDMin: 11 16:56:20 -2282.008585 0.0166 MDMin: 12 16:56:23 -2282.008613 0.0165 MDMin: 13 16:56:24 -2282.008663 0.0192 MDMin: 14 16:56:24 -2282.008721 0.0227 MDMin: 15 16:56:25 -2282.008782 0.0268 MDMin: 16 16:56:27 -2282.008838 0.0321 MDMin: 17 16:56:28 -2282.008885 0.0508 MDMin: 18 16:56:30 -2282.008917 0.0731 MDMin: 19 16:56:33 -2282.008938 0.0933 MDMin: 20 16:56:34 -2282.008953 0.1112 MDMin: 21 16:56:34 -2282.008967 0.1287 MDMin: 22 16:56:36 -2282.008981 0.1440 MDMin: 23 16:56:40 -2282.008995 0.1523 MDMin: 24 16:56:41 -2282.009007 0.1492 MDMin: 25 16:56:43 -2282.009018 0.1355 MDMin: 26 16:56:45 -2282.009027 0.1334 MDMin: 27 16:56:46 -2282.009032 0.1483 MDMin: 28 16:56:48 -2282.009037 0.1602 MDMin: 29 16:56:49 -2282.009042 0.1689 MDMin: 30 16:56:51 -2282.009048 0.1713 MDMin: 31 16:56:53 -2282.009053 0.1637 MDMin: 32 16:56:55 -2282.009056 0.1491 MDMin: 33 16:56:57 -2282.009059 0.1363 MDMin: 34 16:56:59 -2282.009061 0.1233 MDMin: 35 16:57:01 -2282.009064 0.1077 MDMin: 36 16:57:02 -2282.009067 0.0910 MDMin: 37 16:57:03 -2282.009070 0.0765 MDMin: 38 16:57:05 -2282.009072 0.0831 MDMin: 39 16:57:07 -2282.009074 0.0897 MDMin: 40 16:57:08 -2282.009075 0.0971 MDMin: 41 16:57:10 -2282.009077 0.1067 MDMin: 42 16:57:11 -2282.009078 0.1189 MDMin: 43 16:57:13 -2282.009080 0.1332 MDMin: 44 16:57:15 -2282.009082 0.1475 MDMin: 45 16:57:18 -2282.009083 0.1586 MDMin: 46 16:57:19 -2282.009084 0.1655 MDMin: 47 16:57:20 -2282.009086 0.1692 MDMin: 48 16:57:22 -2282.009087 0.1691 MDMin: 49 16:57:23 -2282.009088 0.1639 MDMin: 50 16:57:23 -2282.009089 0.1536 MDMin: 51 16:57:23 -2282.009090 0.1419 MDMin: 52 16:57:25 -2282.009091 0.1318 MDMin: 53 16:57:27 -2282.009092 0.1220 MDMin: 54 16:57:28 -2282.009093 0.1109 MDMin: 55 16:57:29 -2282.009094 0.0989 MDMin: 56 16:57:32 -2282.009096 0.0873 MDMin: 57 16:57:35 -2282.009097 0.0784 MDMin: 58 16:57:36 -2282.009098 0.0723 MDMin: 59 16:57:38 -2282.009098 0.0661 MDMin: 60 16:57:41 -2282.009099 0.0590 MDMin: 61 16:57:42 -2282.009101 0.0511 MDMin: 62 16:57:44 -2282.009102 0.0438 MDMin: 63 16:57:46 -2282.009103 0.0391 MDMin: 64 16:57:48 -2282.009103 0.0360 MDMin: 65 16:57:49 -2282.009104 0.0360 MDMin: 66 16:57:52 -2282.008913 0.0559 MDMin: 67 16:57:54 -2282.008857 0.0543 MDMin: 68 16:57:55 -2282.008800 0.0519 MDMin: 69 16:57:56 -2282.008785 0.0489 MDMin: 70 16:57:58 -2282.008864 0.0456 MDMin: 71 16:57:59 -2282.009075 0.0423 MDMin: 72 16:58:01 -2282.009115 0.0999 MDMin: 73 16:58:02 -2282.009115 0.0969 MDMin: 74 16:58:04 -2282.009116 0.0880 MDMin: 75 16:58:05 -2282.009117 0.0737 MDMin: 76 16:58:08 -2282.009119 0.0562 MDMin: 77 16:58:11 -2282.009122 0.0385 MDMin: 78 16:58:13 -2282.009127 0.0307 MDMin: 79 16:58:15 -2282.009132 0.0318 MDMin: 80 16:58:16 -2282.009138 0.0330 MDMin: 81 16:58:17 -2282.009142 0.0338 MDMin: 82 16:58:19 -2282.009142 0.0339 MDMin: 83 16:58:22 -2282.009143 0.0341 MDMin: 84 16:58:24 -2282.009144 0.0346 MDMin: 85 16:58:25 -2282.009146 0.0354 MDMin: 86 16:58:27 -2282.009149 0.0365 MDMin: 87 16:58:29 -2282.009152 0.0381 MDMin: 88 16:58:32 -2282.009155 0.0401 MDMin: 89 16:58:33 -2282.009158 0.0422 MDMin: 90 16:58:35 -2282.009160 0.0436 MDMin: 91 16:58:36 -2282.009161 0.0451 MDMin: 92 16:58:37 -2282.009163 0.0471 MDMin: 93 16:58:39 -2282.009166 0.0498 MDMin: 94 16:58:41 -2282.009169 0.0533 MDMin: 95 16:58:43 -2282.009172 0.0572 MDMin: 96 16:58:44 -2282.009174 0.0608 MDMin: 97 16:58:46 -2282.009176 0.0633 MDMin: 98 16:58:48 -2282.009178 0.0653 MDMin: 99 16:58:51 -2282.009180 0.0672 MDMin: 100 16:58:53 -2282.009183 0.0690 MDMin: 101 16:58:54 -2282.009186 0.0699 MDMin: 102 16:58:55 -2282.009188 0.0694 MDMin: 103 16:58:58 -2282.009191 0.0679 MDMin: 104 16:59:00 -2282.009193 0.0664 MDMin: 105 16:59:02 -2282.009194 0.0643 MDMin: 106 16:59:03 -2282.009197 0.0613 MDMin: 107 16:59:05 -2282.009200 0.0571 MDMin: 108 16:59:08 -2282.009203 0.0527 MDMin: 109 16:59:10 -2282.009205 0.0493 MDMin: 110 16:59:11 -2282.009207 0.0473 MDMin: 111 16:59:13 -2282.009209 0.0454 MDMin: 112 16:59:14 -2282.009211 0.0433 MDMin: 113 16:59:16 -2282.009214 0.0412 MDMin: 114 16:59:18 -2282.009217 0.0396 MDMin: 115 16:59:20 -2282.009220 0.0385 MDMin: 116 16:59:21 -2282.009222 0.0381 MDMin: 117 16:59:22 -2282.009223 0.0380 MDMin: 118 16:59:23 -2282.009225 0.0379 MDMin: 119 16:59:25 -2282.009228 0.0379 MDMin: 120 16:59:26 -2282.009231 0.0382 MDMin: 121 16:59:27 -2282.009234 0.0386 MDMin: 122 16:59:29 -2282.009236 0.0391 MDMin: 123 16:59:30 -2282.009238 0.0395 MDMin: 124 16:59:32 -2282.009240 0.0399 MDMin: 125 16:59:34 -2282.009242 0.0404 MDMin: 126 16:59:36 -2282.009244 0.0410 MDMin: 127 16:59:37 -2282.009247 0.0415 MDMin: 128 16:59:38 -2282.009250 0.0419 MDMin: 129 16:59:40 -2282.009252 0.0421 MDMin: 130 16:59:42 -2282.009254 0.0422 MDMin: 131 16:59:44 -2282.009256 0.0422 MDMin: 132 16:59:46 -2282.009258 0.0421 MDMin: 133 16:59:49 -2282.009112 0.0342 MDMin: 134 16:59:51 -2282.009018 0.0282 MDMin: 135 16:59:54 -2282.008894 0.0265 MDMin: 136 16:59:55 -2282.008763 0.0271 MDMin: 137 16:59:57 -2282.008654 0.0275 MDMin: 138 16:59:59 -2282.008601 0.0272 MDMin: 139 17:00:02 -2282.008609 0.0265 MDMin: 140 17:00:04 -2282.008616 0.0263 MDMin: 141 17:00:06 -2282.008635 0.0258 MDMin: 142 17:00:07 -2282.008665 0.0253 MDMin: 143 17:00:08 -2282.008709 0.0281 MDMin: 144 17:00:10 -2282.008765 0.0334 MDMin: 145 17:00:12 -2282.008824 0.0406 MDMin: 146 17:00:14 -2282.008881 0.0535 MDMin: 147 17:00:16 -2282.008937 0.0686 MDMin: 148 17:00:17 -2282.008995 0.0869 MDMin: 149 17:00:18 -2282.009058 0.1123 MDMin: 150 17:00:18 -2282.009126 0.1408 MDMin: 151 17:00:18 -2282.009199 0.1628 MDMin: 152 17:00:19 -2282.009275 0.1717 MDMin: 153 17:00:19 -2282.009351 0.1650 MDMin: 154 17:00:20 -2282.009417 0.1494 MDMin: 155 17:00:20 -2282.009468 0.1347 MDMin: 156 17:00:22 -2282.009518 0.1198 MDMin: 157 17:00:23 -2282.009578 0.1026 MDMin: 158 17:00:24 -2282.009648 0.0849 MDMin: 159 17:00:26 -2282.009715 0.0711 MDMin: 160 17:00:27 -2282.009761 0.0637 MDMin: 161 17:00:28 -2282.009803 0.0582 MDMin: 162 17:00:30 -2282.009853 0.0524 MDMin: 163 17:00:31 -2282.009914 0.0477 MDMin: 164 17:00:32 -2282.009981 0.0514 MDMin: 165 17:00:33 -2282.010041 0.0556 MDMin: 166 17:00:34 -2282.010081 0.0591 MDMin: 167 17:00:36 -2282.010116 0.0626 MDMin: 168 17:00:38 -2282.010156 0.0673 MDMin: 169 17:00:39 -2282.010203 0.0738 MDMin: 170 17:00:41 -2282.010254 0.0823 MDMin: 171 17:00:42 -2282.010305 0.0926 MDMin: 172 17:00:44 -2282.010349 0.1036 MDMin: 173 17:00:45 -2282.010382 0.1130 MDMin: 174 17:00:47 -2282.010410 0.1218 MDMin: 175 17:00:49 -2282.010441 0.1311 MDMin: 176 17:00:50 -2282.010474 0.1406 MDMin: 177 17:00:53 -2282.010509 0.1484 MDMin: 178 17:00:54 -2282.010544 0.1521 MDMin: 179 17:00:55 -2282.010573 0.1512 MDMin: 180 17:00:57 -2282.010595 0.1477 MDMin: 181 17:00:59 -2282.010615 0.1424 MDMin: 182 17:01:01 -2282.010637 0.1340 MDMin: 183 17:01:02 -2282.010609 0.0415 MDMin: 184 17:01:04 -2282.010383 0.0394 MDMin: 185 17:01:04 -2282.010013 0.0361 MDMin: 186 17:01:04 -2282.009543 0.0336 MDMin: 187 17:01:05 -2282.009044 0.0318 MDMin: 188 17:01:06 -2282.008609 0.0291 MDMin: 189 17:01:07 -2282.008337 0.0349 MDMin: 190 17:01:08 -2282.008268 0.0412 MDMin: 191 17:01:09 -2282.008267 0.0425 MDMin: 192 17:01:11 -2282.008271 0.0455 MDMin: 193 17:01:12 -2282.008287 0.0490 MDMin: 194 17:01:14 -2282.008321 0.0534 MDMin: 195 17:01:16 -2282.008379 0.0584 MDMin: 196 17:01:16 -2282.008462 0.0631 MDMin: 197 17:01:18 -2282.008557 0.0668 MDMin: 198 17:01:20 -2282.008638 0.0687 MDMin: 199 17:01:22 -2282.008699 0.0696 MDMin: 200 17:01:24 -2282.008771 0.0701 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2282.119709 Iterations: 15 Function evaluations: 31 Formation Energy: 2.072595630170781 Migration Energy: 0.10769845364757202 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:01:33 -3628.005843 0.5601 MDMin: 1 17:01:34 -3628.055782 0.4796 MDMin: 2 17:01:34 -3628.134920 0.2832 MDMin: 3 17:01:35 -3628.183502 0.1628 MDMin: 4 17:01:35 -3628.203506 0.0592 MDMin: 5 17:01:36 -3628.207853 0.0404 MDMin: 6 17:01:37 -3628.208315 0.0276 MDMin: 7 17:01:37 -3628.208799 0.0220 MDMin: 8 17:01:38 -3628.209197 0.0218 MDMin: 9 17:01:39 -3628.209563 0.0204 MDMin: 10 17:01:39 -3628.209856 0.0182 MDMin: 11 17:01:41 -3628.209989 0.0206 MDMin: 12 17:01:44 -3628.210013 0.0170 MDMin: 13 17:01:47 -3628.210062 0.0167 MDMin: 14 17:01:49 -3628.210120 0.0165 MDMin: 15 17:01:51 -3628.210184 0.0203 MDMin: 16 17:01:53 -3628.210248 0.0323 MDMin: 17 17:01:54 -3628.210302 0.0504 MDMin: 18 17:01:55 -3628.210341 0.0714 MDMin: 19 17:01:57 -3628.210366 0.0907 MDMin: 20 17:01:59 -3628.210388 0.1098 MDMin: 21 17:02:00 -3628.210409 0.1303 MDMin: 22 17:02:00 -3628.210430 0.1493 MDMin: 23 17:02:01 -3628.210451 0.1607 MDMin: 24 17:02:02 -3628.210472 0.1580 MDMin: 25 17:02:04 -3628.210490 0.1406 MDMin: 26 17:02:06 -3628.210504 0.1449 MDMin: 27 17:02:09 -3628.210514 0.1544 MDMin: 28 17:02:09 -3628.210522 0.1607 MDMin: 29 17:02:11 -3628.210531 0.1637 MDMin: 30 17:02:12 -3628.210541 0.1608 MDMin: 31 17:02:14 -3628.210551 0.1497 MDMin: 32 17:02:15 -3628.210559 0.1352 MDMin: 33 17:02:17 -3628.210563 0.1250 MDMin: 34 17:02:18 -3628.210568 0.1148 MDMin: 35 17:02:19 -3628.210573 0.1023 MDMin: 36 17:02:21 -3628.210579 0.0886 MDMin: 37 17:02:22 -3628.210586 0.0782 MDMin: 38 17:02:24 -3628.210591 0.0877 MDMin: 39 17:02:26 -3628.210594 0.0954 MDMin: 40 17:02:28 -3628.210597 0.1034 MDMin: 41 17:02:30 -3628.210600 0.1138 MDMin: 42 17:02:31 -3628.210603 0.1271 MDMin: 43 17:02:33 -3628.210607 0.1432 MDMin: 44 17:02:35 -3628.210611 0.1594 MDMin: 45 17:02:36 -3628.210614 0.1717 MDMin: 46 17:02:38 -3628.210616 0.1778 MDMin: 47 17:02:40 -3628.210618 0.1792 MDMin: 48 17:02:43 -3628.210621 0.1765 MDMin: 49 17:02:45 -3628.210623 0.1683 MDMin: 50 17:02:47 -3628.210625 0.1544 MDMin: 51 17:02:49 -3628.210628 0.1385 MDMin: 52 17:02:50 -3628.210630 0.1260 MDMin: 53 17:02:52 -3628.210631 0.1160 MDMin: 54 17:02:54 -3628.210633 0.1049 MDMin: 55 17:02:55 -3628.210635 0.0924 MDMin: 56 17:02:56 -3628.210637 0.0797 MDMin: 57 17:02:58 -3628.210639 0.0692 MDMin: 58 17:03:01 -3628.210640 0.0631 MDMin: 59 17:03:02 -3628.210642 0.0577 MDMin: 60 17:03:03 -3628.210643 0.0513 MDMin: 61 17:03:04 -3628.210645 0.0440 MDMin: 62 17:03:06 -3628.210647 0.0365 MDMin: 63 17:03:08 -3628.210543 0.0561 MDMin: 64 17:03:09 -3628.210490 0.0552 MDMin: 65 17:03:11 -3628.210397 0.0534 MDMin: 66 17:03:12 -3628.210297 0.0509 MDMin: 67 17:03:14 -3628.210239 0.0479 MDMin: 68 17:03:15 -3628.210279 0.0446 MDMin: 69 17:03:16 -3628.210454 0.0413 MDMin: 70 17:03:17 -3628.210664 0.1062 MDMin: 71 17:03:18 -3628.210665 0.1031 MDMin: 72 17:03:19 -3628.210666 0.0937 MDMin: 73 17:03:21 -3628.210668 0.0785 MDMin: 74 17:03:22 -3628.210671 0.0596 MDMin: 75 17:03:23 -3628.210676 0.0407 MDMin: 76 17:03:25 -3628.210682 0.0305 MDMin: 77 17:03:27 -3628.210687 0.0310 MDMin: 78 17:03:28 -3628.210687 0.0311 MDMin: 79 17:03:29 -3628.210688 0.0312 MDMin: 80 17:03:31 -3628.210690 0.0314 MDMin: 81 17:03:31 -3628.210693 0.0317 MDMin: 82 17:03:32 -3628.210697 0.0321 MDMin: 83 17:03:34 -3628.210701 0.0327 MDMin: 84 17:03:35 -3628.210706 0.0334 MDMin: 85 17:03:37 -3628.210709 0.0340 MDMin: 86 17:03:39 -3628.210711 0.0344 MDMin: 87 17:03:41 -3628.210713 0.0350 MDMin: 88 17:03:42 -3628.210716 0.0359 MDMin: 89 17:03:45 -3628.210720 0.0372 MDMin: 90 17:03:47 -3628.210724 0.0389 MDMin: 91 17:03:47 -3628.210728 0.0412 MDMin: 92 17:03:48 -3628.210732 0.0437 MDMin: 93 17:03:49 -3628.210735 0.0454 MDMin: 94 17:03:51 -3628.210737 0.0470 MDMin: 95 17:03:52 -3628.210740 0.0491 MDMin: 96 17:03:54 -3628.210743 0.0520 MDMin: 97 17:03:54 -3628.210747 0.0557 MDMin: 98 17:03:55 -3628.210751 0.0598 MDMin: 99 17:03:57 -3628.210755 0.0636 MDMin: 100 17:03:58 -3628.210758 0.0661 MDMin: 101 17:04:00 -3628.210760 0.0677 MDMin: 102 17:04:02 -3628.210762 0.0692 MDMin: 103 17:04:04 -3628.210766 0.0703 MDMin: 104 17:04:06 -3628.210769 0.0703 MDMin: 105 17:04:08 -3628.210774 0.0687 MDMin: 106 17:04:10 -3628.210777 0.0662 MDMin: 107 17:04:11 -3628.210779 0.0643 MDMin: 108 17:04:12 -3628.210782 0.0620 MDMin: 109 17:04:13 -3628.210785 0.0588 MDMin: 110 17:04:15 -3628.210788 0.0547 MDMin: 111 17:04:16 -3628.210792 0.0503 MDMin: 112 17:04:18 -3628.210796 0.0470 MDMin: 113 17:04:20 -3628.210798 0.0453 MDMin: 114 17:04:21 -3628.210801 0.0439 MDMin: 115 17:04:22 -3628.210803 0.0423 MDMin: 116 17:04:24 -3628.210807 0.0408 MDMin: 117 17:04:25 -3628.210811 0.0395 MDMin: 118 17:04:26 -3628.210815 0.0387 MDMin: 119 17:04:26 -3628.210818 0.0383 MDMin: 120 17:04:27 -3628.210820 0.0381 MDMin: 121 17:04:28 -3628.210822 0.0380 MDMin: 122 17:04:30 -3628.210825 0.0378 MDMin: 123 17:04:31 -3628.210829 0.0377 MDMin: 124 17:04:32 -3628.210833 0.0377 MDMin: 125 17:04:33 -3628.210837 0.0376 MDMin: 126 17:04:34 -3628.210839 0.0375 MDMin: 127 17:04:36 -3628.210841 0.0374 MDMin: 128 17:04:37 -3628.210843 0.0372 MDMin: 129 17:04:38 -3628.210847 0.0369 MDMin: 130 17:04:39 -3628.210496 0.0460 MDMin: 131 17:04:40 -3628.210381 0.0413 MDMin: 132 17:04:41 -3628.210213 0.0341 MDMin: 133 17:04:41 -3628.210019 0.0252 MDMin: 134 17:04:42 -3628.209839 0.0230 MDMin: 135 17:04:42 -3628.209717 0.0208 MDMin: 136 17:04:43 -3628.209691 0.0229 MDMin: 137 17:04:44 -3628.209753 0.0247 MDMin: 138 17:04:45 -3628.209797 0.0327 MDMin: 139 17:04:47 -3628.209812 0.0374 MDMin: 140 17:04:48 -3628.209842 0.0490 MDMin: 141 17:04:49 -3628.209882 0.0702 MDMin: 142 17:04:51 -3628.209931 0.1031 MDMin: 143 17:04:52 -3628.209987 0.1448 MDMin: 144 17:04:53 -3628.210051 0.1873 MDMin: 145 17:04:54 -3628.210122 0.2195 MDMin: 146 17:04:55 -3628.210205 0.2291 MDMin: 147 17:04:57 -3628.210304 0.2050 MDMin: 148 17:04:58 -3628.210420 0.1483 MDMin: 149 17:04:59 -3628.210486 0.1206 MDMin: 150 17:05:00 -3628.210493 0.1182 MDMin: 151 17:05:01 -3628.210515 0.1104 MDMin: 152 17:05:01 -3628.210557 0.0971 MDMin: 153 17:05:02 -3628.210612 0.0813 MDMin: 154 17:05:03 -3628.210682 0.0651 MDMin: 155 17:05:04 -3628.210760 0.0706 MDMin: 156 17:05:05 -3628.210828 0.0791 MDMin: 157 17:05:06 -3628.210861 0.0845 MDMin: 158 17:05:07 -3628.210892 0.0899 MDMin: 159 17:05:09 -3628.210930 0.0976 MDMin: 160 17:05:10 -3628.210977 0.1079 MDMin: 161 17:05:11 -3628.211029 0.1209 MDMin: 162 17:05:12 -3628.211084 0.1345 MDMin: 163 17:05:12 -3628.211137 0.1451 MDMin: 164 17:05:14 -3628.211177 0.1493 MDMin: 165 17:05:15 -3628.211202 0.1497 MDMin: 166 17:05:16 -3628.211228 0.1477 MDMin: 167 17:05:16 -3628.211259 0.1422 MDMin: 168 17:05:17 -3628.211297 0.1324 MDMin: 169 17:05:18 -3628.211336 0.1193 MDMin: 170 17:05:19 -3628.211370 0.1080 MDMin: 171 17:05:20 -3628.211389 0.1018 MDMin: 172 17:05:21 -3628.211408 0.0958 MDMin: 173 17:05:23 -3628.211431 0.0882 MDMin: 174 17:05:23 -3628.211460 0.0792 MDMin: 175 17:05:23 -3628.211491 0.0694 MDMin: 176 17:05:24 -3628.211517 0.0613 MDMin: 177 17:05:25 -3628.211530 0.0574 MDMin: 178 17:05:25 -3628.211544 0.0533 MDMin: 179 17:05:27 -3628.211272 0.0509 MDMin: 180 17:05:27 -3628.211089 0.0492 MDMin: 181 17:05:29 -3628.210848 0.0467 MDMin: 182 17:05:30 -3628.210593 0.0437 MDMin: 183 17:05:31 -3628.210389 0.0404 MDMin: 184 17:05:32 -3628.210307 0.0368 MDMin: 185 17:05:33 -3628.210415 0.0331 MDMin: 186 17:05:34 -3628.210669 0.0300 MDMin: 187 17:05:35 -3628.210725 0.0295 MDMin: 188 17:05:35 -3628.210846 0.0285 MDMin: 189 17:05:37 -3628.211007 0.0286 MDMin: 190 17:05:38 -3628.211207 0.0310 MDMin: 191 17:05:39 -3628.211436 0.0344 MDMin: 192 17:05:40 -3628.211664 0.0387 MDMin: 193 17:05:41 -3628.211862 0.0431 MDMin: 194 17:05:42 -3628.212033 0.0473 MDMin: 195 17:05:43 -3628.212210 0.0520 MDMin: 196 17:05:44 -3628.212405 0.0572 MDMin: 197 17:05:45 -3628.212621 0.0627 MDMin: 198 17:05:46 -3628.212849 0.0679 MDMin: 199 17:05:47 -3628.213073 0.0717 MDMin: 200 17:05:47 -3628.213273 0.0736 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3628.321400 Iterations: 17 Function evaluations: 34 Formation Energy: 2.0714441371023895 Migration Energy: 0.10716103792719878 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.10957265411411754, 2.075147857910224] [6, 0.10769845364757202, 2.072595630170781] [7, 0.10716103792719878, 2.0714441371023895] [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: [0.10957265411411754, 0.10769845364757202] Fitting Results: (array([0.105124 , 0.55608146]), 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: [0.10769845364757202, 0.10716103792719878] Fitting Results: (array([0.10624701, 0.31351225]), 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: [0.10957265411411754, 0.10769845364757202, 0.10716103792719878] Fitting Results: (array([0.10562744, 0.48567235]), array([4.89156778e-08]), 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: [2.075147857910224, 2.072595630170781] Fitting Results: (array([2.06908982, 0.75725438]), 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: [2.072595630170781, 2.0714441371023895] Fitting Results: (array([2.06948569, 0.6717466 ]), 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: [2.075147857910224, 2.072595630170781, 2.0714441371023895] Fitting Results: (array([2.06926729, 0.73243455]), array([6.07838253e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.10624700804057971, 0.0006195649072065768] Vacancy Formation Energy: [2.069485692198669, 0.00021840208842682785] 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" 0.10624700804057971 "source-unit" "eV" "source-std-uncert-value" 0.0006195649072065768 } "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" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "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" [ "V" ] } } { "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" 2.069485692198669 "source-unit" "eV" "source-std-uncert-value" 0.00021840208842682785 } "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" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.600000015732896 "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" 3.031088910996914 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088910996914 "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" [ "V" ] } } ]