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_KoLee_2013_VPdY__MO_046547823135_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 16:51:14 -1317.200821 0.5575 MDMin: 1 16:51:15 -1317.250681 0.4776 MDMin: 2 16:51:16 -1317.329606 0.2833 MDMin: 3 16:51:17 -1317.378346 0.1623 MDMin: 4 16:51:19 -1317.398410 0.0593 MDMin: 5 16:51:21 -1317.402943 0.0344 MDMin: 6 16:51:23 -1317.403520 0.0269 MDMin: 7 16:51:26 -1317.404065 0.0217 MDMin: 8 16:51:28 -1317.404489 0.0217 MDMin: 9 16:51:31 -1317.404836 0.0198 MDMin: 10 16:51:34 -1317.405051 0.0194 MDMin: 11 16:51:35 -1317.405112 0.0180 MDMin: 12 16:51:37 -1317.405161 0.0178 MDMin: 13 16:51:41 -1317.405212 0.0196 MDMin: 14 16:51:43 -1317.405262 0.0232 MDMin: 15 16:51:46 -1317.405302 0.0307 MDMin: 16 16:51:48 -1317.405331 0.0482 MDMin: 17 16:51:51 -1317.405349 0.0682 MDMin: 18 16:51:53 -1317.405362 0.0886 MDMin: 19 16:51:56 -1317.405372 0.1101 MDMin: 20 16:51:58 -1317.405381 0.1319 MDMin: 21 16:52:01 -1317.405389 0.1496 MDMin: 22 16:52:04 -1317.405396 0.1569 MDMin: 23 16:52:07 -1317.405402 0.1499 MDMin: 24 16:52:10 -1317.405406 0.1322 MDMin: 25 16:52:12 -1317.405410 0.1142 MDMin: 26 16:52:13 -1317.405412 0.1257 MDMin: 27 16:52:15 -1317.405414 0.1395 MDMin: 28 16:52:17 -1317.405416 0.1528 MDMin: 29 16:52:20 -1317.405418 0.1624 MDMin: 30 16:52:23 -1317.405420 0.1637 MDMin: 31 16:52:26 -1317.405421 0.1565 MDMin: 32 16:52:28 -1317.405423 0.1472 MDMin: 33 16:52:29 -1317.405424 0.1365 MDMin: 34 16:52:30 -1317.405425 0.1226 MDMin: 35 16:52:33 -1317.405426 0.1059 MDMin: 36 16:52:35 -1317.405427 0.0899 MDMin: 37 16:52:37 -1317.405428 0.0823 MDMin: 38 16:52:39 -1317.405429 0.0891 MDMin: 39 16:52:40 -1317.405430 0.0966 MDMin: 40 16:52:42 -1317.405431 0.1063 MDMin: 41 16:52:44 -1317.405432 0.1187 MDMin: 42 16:52:46 -1317.405433 0.1335 MDMin: 43 16:52:48 -1317.405434 0.1491 MDMin: 44 16:52:49 -1317.405435 0.1622 MDMin: 45 16:52:51 -1317.405436 0.1707 MDMin: 46 16:52:52 -1317.405437 0.1754 MDMin: 47 16:52:54 -1317.405438 0.1763 MDMin: 48 16:52:55 -1317.405439 0.1717 MDMin: 49 16:52:57 -1317.405440 0.1612 MDMin: 50 16:52:59 -1317.405441 0.1479 MDMin: 51 16:53:01 -1317.405442 0.1363 MDMin: 52 16:53:02 -1317.405442 0.1258 MDMin: 53 16:53:05 -1317.405443 0.1141 MDMin: 54 16:53:07 -1317.405444 0.1012 MDMin: 55 16:53:09 -1317.405445 0.0885 MDMin: 56 16:53:12 -1317.405446 0.0784 MDMin: 57 16:53:14 -1317.405447 0.0719 MDMin: 58 16:53:16 -1317.405448 0.0658 MDMin: 59 16:53:18 -1317.405449 0.0588 MDMin: 60 16:53:22 -1317.405450 0.0511 MDMin: 61 16:53:24 -1317.405451 0.0435 MDMin: 62 16:53:26 -1317.405452 0.0382 MDMin: 63 16:53:29 -1317.405453 0.0363 MDMin: 64 16:53:30 -1317.405454 0.0362 MDMin: 65 16:53:33 -1317.405328 0.0559 MDMin: 66 16:53:36 -1317.405265 0.0543 MDMin: 67 16:53:39 -1317.405197 0.0520 MDMin: 68 16:53:40 -1317.405164 0.0491 MDMin: 69 16:53:43 -1317.405219 0.0459 MDMin: 70 16:53:48 -1317.405402 0.0426 MDMin: 71 16:53:50 -1317.405464 0.0997 MDMin: 72 16:53:52 -1317.405464 0.0967 MDMin: 73 16:53:54 -1317.405465 0.0878 MDMin: 74 16:53:57 -1317.405466 0.0735 MDMin: 75 16:54:00 -1317.405468 0.0558 MDMin: 76 16:54:03 -1317.405471 0.0380 MDMin: 77 16:54:06 -1317.405475 0.0303 MDMin: 78 16:54:07 -1317.405480 0.0312 MDMin: 79 16:54:09 -1317.405486 0.0322 MDMin: 80 16:54:12 -1317.405490 0.0329 MDMin: 81 16:54:14 -1317.405490 0.0329 MDMin: 82 16:54:18 -1317.405491 0.0331 MDMin: 83 16:54:20 -1317.405493 0.0335 MDMin: 84 16:54:23 -1317.405495 0.0342 MDMin: 85 16:54:25 -1317.405497 0.0351 MDMin: 86 16:54:28 -1317.405500 0.0363 MDMin: 87 16:54:30 -1317.405503 0.0380 MDMin: 88 16:54:33 -1317.405506 0.0396 MDMin: 89 16:54:35 -1317.405507 0.0408 MDMin: 90 16:54:37 -1317.405509 0.0421 MDMin: 91 16:54:40 -1317.405511 0.0438 MDMin: 92 16:54:42 -1317.405514 0.0460 MDMin: 93 16:54:44 -1317.405516 0.0489 MDMin: 94 16:54:45 -1317.405519 0.0521 MDMin: 95 16:54:49 -1317.405522 0.0549 MDMin: 96 16:54:50 -1317.405523 0.0568 MDMin: 97 16:54:52 -1317.405525 0.0586 MDMin: 98 16:54:55 -1317.405527 0.0606 MDMin: 99 16:54:56 -1317.405530 0.0624 MDMin: 100 16:54:58 -1317.405533 0.0635 MDMin: 101 16:55:00 -1317.405535 0.0636 MDMin: 102 16:55:01 -1317.405537 0.0629 MDMin: 103 16:55:03 -1317.405539 0.0619 MDMin: 104 16:55:04 -1317.405541 0.0602 MDMin: 105 16:55:07 -1317.405543 0.0574 MDMin: 106 16:55:08 -1317.405546 0.0535 MDMin: 107 16:55:10 -1317.405549 0.0491 MDMin: 108 16:55:13 -1317.405551 0.0461 MDMin: 109 16:55:16 -1317.405552 0.0439 MDMin: 110 16:55:19 -1317.405554 0.0413 MDMin: 111 16:55:23 -1317.405557 0.0381 MDMin: 112 16:55:25 -1317.405560 0.0347 MDMin: 113 16:55:27 -1317.405563 0.0318 MDMin: 114 16:55:30 -1317.405565 0.0298 MDMin: 115 16:55:34 -1317.405567 0.0289 MDMin: 116 16:55:35 -1317.405569 0.0280 MDMin: 117 16:55:37 -1317.405571 0.0271 MDMin: 118 16:55:39 -1317.405574 0.0263 MDMin: 119 16:55:41 -1317.405577 0.0257 MDMin: 120 16:55:43 -1317.405579 0.0254 MDMin: 121 16:55:45 -1317.405582 0.0254 MDMin: 122 16:55:47 -1317.405583 0.0255 MDMin: 123 16:55:49 -1317.405585 0.0257 MDMin: 124 16:55:50 -1317.405587 0.0261 MDMin: 125 16:55:52 -1317.405590 0.0267 MDMin: 126 16:55:55 -1317.405593 0.0276 MDMin: 127 16:55:57 -1317.405595 0.0287 MDMin: 128 16:56:00 -1317.405597 0.0296 MDMin: 129 16:56:03 -1317.405599 0.0304 MDMin: 130 16:56:06 -1317.405601 0.0314 MDMin: 131 16:56:09 -1317.405603 0.0327 MDMin: 132 16:56:11 -1317.405606 0.0344 MDMin: 133 16:56:12 -1317.405608 0.0362 MDMin: 134 16:56:16 -1317.405488 0.0500 MDMin: 135 16:56:19 -1317.405442 0.0454 MDMin: 136 16:56:21 -1317.405372 0.0378 MDMin: 137 16:56:23 -1317.405291 0.0281 MDMin: 138 16:56:25 -1317.405213 0.0182 MDMin: 139 16:56:26 -1317.405160 0.0199 MDMin: 140 16:56:28 -1317.405151 0.0207 MDMin: 141 16:56:31 -1317.405157 0.0206 MDMin: 142 16:56:33 -1317.405161 0.0206 MDMin: 143 16:56:37 -1317.405171 0.0217 MDMin: 144 16:56:39 -1317.405188 0.0261 MDMin: 145 16:56:42 -1317.405216 0.0315 MDMin: 146 16:56:45 -1317.405252 0.0408 MDMin: 147 16:56:46 -1317.405294 0.0608 MDMin: 148 16:56:50 -1317.405341 0.0892 MDMin: 149 16:56:52 -1317.405392 0.1318 MDMin: 150 16:56:57 -1317.405447 0.1722 MDMin: 151 16:56:59 -1317.405509 0.1997 MDMin: 152 16:57:01 -1317.405577 0.2045 MDMin: 153 16:57:03 -1317.405650 0.1861 MDMin: 154 16:57:03 -1317.405705 0.1672 MDMin: 155 16:57:06 -1317.405726 0.1600 MDMin: 156 16:57:09 -1317.405764 0.1471 MDMin: 157 16:57:12 -1317.405817 0.1292 MDMin: 158 16:57:14 -1317.405885 0.1085 MDMin: 159 16:57:16 -1317.405964 0.0884 MDMin: 160 16:57:18 -1317.406040 0.0726 MDMin: 161 16:57:20 -1317.406079 0.0750 MDMin: 162 16:57:22 -1317.406102 0.0789 MDMin: 163 16:57:24 -1317.406135 0.0851 MDMin: 164 16:57:28 -1317.406177 0.0942 MDMin: 165 16:57:30 -1317.406228 0.1067 MDMin: 166 16:57:31 -1317.406284 0.1230 MDMin: 167 16:57:33 -1317.406343 0.1418 MDMin: 168 16:57:36 -1317.406402 0.1579 MDMin: 169 16:57:37 -1317.406450 0.1639 MDMin: 170 16:57:39 -1317.406473 0.1630 MDMin: 171 16:57:41 -1317.406492 0.1602 MDMin: 172 16:57:45 -1317.406517 0.1536 MDMin: 173 16:57:46 -1317.406549 0.1414 MDMin: 174 16:57:47 -1317.406586 0.1230 MDMin: 175 16:57:49 -1317.406626 0.1030 MDMin: 176 16:57:50 -1317.406652 0.0913 MDMin: 177 16:57:51 -1317.406661 0.0875 MDMin: 178 16:57:54 -1317.406677 0.0809 MDMin: 179 16:57:57 -1317.406698 0.0724 MDMin: 180 16:58:00 -1317.406725 0.0621 MDMin: 181 16:58:02 -1317.406754 0.0509 MDMin: 182 16:58:04 -1317.406105 0.0530 MDMin: 183 16:58:06 -1317.406017 0.0522 MDMin: 184 16:58:08 -1317.405837 0.0504 MDMin: 185 16:58:11 -1317.405614 0.0479 MDMin: 186 16:58:13 -1317.405389 0.0449 MDMin: 187 16:58:14 -1317.405224 0.0416 MDMin: 188 16:58:16 -1317.405184 0.0382 MDMin: 189 16:58:17 -1317.405277 0.0352 MDMin: 190 16:58:19 -1317.405328 0.0343 MDMin: 191 16:58:20 -1317.405403 0.0333 MDMin: 192 16:58:21 -1317.405524 0.0342 MDMin: 193 16:58:24 -1317.405702 0.0388 MDMin: 194 16:58:26 -1317.405936 0.0460 MDMin: 195 16:58:28 -1317.406213 0.0559 MDMin: 196 16:58:30 -1317.406501 0.0673 MDMin: 197 16:58:31 -1317.406754 0.0770 MDMin: 198 16:58:33 -1317.406941 0.0829 MDMin: 199 16:58:35 -1317.407105 0.0867 MDMin: 200 16:58:36 -1317.407290 0.0890 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1317.515282 Iterations: 14 Function evaluations: 28 Formation Energy: 2.073919487200783 Migration Energy: 0.11080063875647284 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:58:57 -2281.804648 0.5590 MDMin: 1 16:58:59 -2281.854484 0.4787 MDMin: 2 16:59:01 -2281.933456 0.2831 MDMin: 3 16:59:03 -2281.981998 0.1620 MDMin: 4 16:59:07 -2282.001992 0.0591 MDMin: 5 16:59:09 -2282.006381 0.0351 MDMin: 6 16:59:12 -2282.006887 0.0280 MDMin: 7 16:59:14 -2282.007393 0.0224 MDMin: 8 16:59:18 -2282.007804 0.0215 MDMin: 9 16:59:22 -2282.008179 0.0197 MDMin: 10 16:59:26 -2282.008469 0.0176 MDMin: 11 16:59:29 -2282.008595 0.0166 MDMin: 12 16:59:33 -2282.008623 0.0165 MDMin: 13 16:59:35 -2282.008674 0.0194 MDMin: 14 16:59:37 -2282.008732 0.0230 MDMin: 15 16:59:42 -2282.008793 0.0273 MDMin: 16 16:59:44 -2282.008850 0.0321 MDMin: 17 16:59:46 -2282.008896 0.0509 MDMin: 18 16:59:49 -2282.008929 0.0734 MDMin: 19 16:59:51 -2282.008949 0.0937 MDMin: 20 16:59:56 -2282.008965 0.1116 MDMin: 21 16:59:59 -2282.008979 0.1290 MDMin: 22 17:00:03 -2282.008993 0.1441 MDMin: 23 17:00:05 -2282.009006 0.1521 MDMin: 24 17:00:09 -2282.009019 0.1489 MDMin: 25 17:00:11 -2282.009030 0.1353 MDMin: 26 17:00:15 -2282.009038 0.1336 MDMin: 27 17:00:17 -2282.009044 0.1486 MDMin: 28 17:00:21 -2282.009049 0.1604 MDMin: 29 17:00:25 -2282.009054 0.1692 MDMin: 30 17:00:28 -2282.009059 0.1714 MDMin: 31 17:00:31 -2282.009064 0.1637 MDMin: 32 17:00:34 -2282.009068 0.1490 MDMin: 33 17:00:35 -2282.009070 0.1362 MDMin: 34 17:00:38 -2282.009073 0.1229 MDMin: 35 17:00:40 -2282.009075 0.1072 MDMin: 36 17:00:43 -2282.009078 0.0905 MDMin: 37 17:00:45 -2282.009081 0.0760 MDMin: 38 17:00:47 -2282.009083 0.0833 MDMin: 39 17:00:48 -2282.009085 0.0899 MDMin: 40 17:00:50 -2282.009086 0.0974 MDMin: 41 17:00:51 -2282.009088 0.1071 MDMin: 42 17:00:52 -2282.009090 0.1192 MDMin: 43 17:00:55 -2282.009092 0.1335 MDMin: 44 17:00:57 -2282.009093 0.1475 MDMin: 45 17:01:01 -2282.009095 0.1584 MDMin: 46 17:01:03 -2282.009096 0.1651 MDMin: 47 17:01:05 -2282.009097 0.1687 MDMin: 48 17:01:08 -2282.009098 0.1685 MDMin: 49 17:01:10 -2282.009099 0.1631 MDMin: 50 17:01:12 -2282.009101 0.1529 MDMin: 51 17:01:15 -2282.009102 0.1413 MDMin: 52 17:01:18 -2282.009103 0.1314 MDMin: 53 17:01:21 -2282.009104 0.1216 MDMin: 54 17:01:24 -2282.009105 0.1106 MDMin: 55 17:01:27 -2282.009106 0.0986 MDMin: 56 17:01:29 -2282.009107 0.0871 MDMin: 57 17:01:32 -2282.009108 0.0784 MDMin: 58 17:01:35 -2282.009109 0.0724 MDMin: 59 17:01:37 -2282.009110 0.0662 MDMin: 60 17:01:39 -2282.009111 0.0590 MDMin: 61 17:01:42 -2282.009112 0.0511 MDMin: 62 17:01:44 -2282.009113 0.0439 MDMin: 63 17:01:46 -2282.009114 0.0393 MDMin: 64 17:01:49 -2282.009115 0.0361 MDMin: 65 17:01:52 -2282.009115 0.0556 MDMin: 66 17:01:55 -2282.009028 0.0541 MDMin: 67 17:01:58 -2282.008917 0.0518 MDMin: 68 17:02:00 -2282.008823 0.0489 MDMin: 69 17:02:03 -2282.008802 0.0457 MDMin: 70 17:02:05 -2282.008903 0.0423 MDMin: 71 17:02:06 -2282.009125 0.1041 MDMin: 72 17:02:09 -2282.009125 0.1010 MDMin: 73 17:02:11 -2282.009126 0.0919 MDMin: 74 17:02:13 -2282.009127 0.0772 MDMin: 75 17:02:16 -2282.009129 0.0590 MDMin: 76 17:02:17 -2282.009132 0.0407 MDMin: 77 17:02:20 -2282.009137 0.0308 MDMin: 78 17:02:23 -2282.009142 0.0318 MDMin: 79 17:02:25 -2282.009147 0.0325 MDMin: 80 17:02:27 -2282.009148 0.0326 MDMin: 81 17:02:29 -2282.009150 0.0329 MDMin: 82 17:02:31 -2282.009151 0.0333 MDMin: 83 17:02:34 -2282.009154 0.0338 MDMin: 84 17:02:38 -2282.009156 0.0344 MDMin: 85 17:02:41 -2282.009158 0.0352 MDMin: 86 17:02:42 -2282.009160 0.0361 MDMin: 87 17:02:43 -2282.009162 0.0369 MDMin: 88 17:02:46 -2282.009164 0.0379 MDMin: 89 17:02:49 -2282.009166 0.0392 MDMin: 90 17:02:51 -2282.009169 0.0408 MDMin: 91 17:02:53 -2282.009171 0.0427 MDMin: 92 17:02:55 -2282.009173 0.0448 MDMin: 93 17:02:56 -2282.009176 0.0470 MDMin: 94 17:02:58 -2282.009178 0.0491 MDMin: 95 17:03:01 -2282.009180 0.0516 MDMin: 96 17:03:03 -2282.009182 0.0544 MDMin: 97 17:03:04 -2282.009184 0.0576 MDMin: 98 17:03:07 -2282.009187 0.0608 MDMin: 99 17:03:09 -2282.009189 0.0637 MDMin: 100 17:03:09 -2282.009191 0.0660 MDMin: 101 17:03:11 -2282.009193 0.0679 MDMin: 102 17:03:13 -2282.009195 0.0692 MDMin: 103 17:03:15 -2282.009198 0.0697 MDMin: 104 17:03:16 -2282.009200 0.0693 MDMin: 105 17:03:17 -2282.009203 0.0679 MDMin: 106 17:03:20 -2282.009205 0.0659 MDMin: 107 17:03:22 -2282.009207 0.0635 MDMin: 108 17:03:25 -2282.009209 0.0606 MDMin: 109 17:03:26 -2282.009211 0.0572 MDMin: 110 17:03:27 -2282.009214 0.0535 MDMin: 111 17:03:28 -2282.009216 0.0502 MDMin: 112 17:03:30 -2282.009218 0.0475 MDMin: 113 17:03:32 -2282.009220 0.0452 MDMin: 114 17:03:35 -2282.009222 0.0431 MDMin: 115 17:03:37 -2282.009225 0.0413 MDMin: 116 17:03:39 -2282.009227 0.0397 MDMin: 117 17:03:42 -2282.009230 0.0386 MDMin: 118 17:03:43 -2282.009232 0.0379 MDMin: 119 17:03:46 -2282.009234 0.0375 MDMin: 120 17:03:49 -2282.009236 0.0373 MDMin: 121 17:03:52 -2282.009238 0.0372 MDMin: 122 17:03:54 -2282.009241 0.0373 MDMin: 123 17:03:55 -2282.009243 0.0376 MDMin: 124 17:03:57 -2282.009246 0.0379 MDMin: 125 17:04:00 -2282.009248 0.0383 MDMin: 126 17:04:01 -2282.009250 0.0387 MDMin: 127 17:04:04 -2282.009252 0.0392 MDMin: 128 17:04:07 -2282.009254 0.0397 MDMin: 129 17:04:10 -2282.009257 0.0402 MDMin: 130 17:04:12 -2282.009259 0.0406 MDMin: 131 17:04:13 -2282.009261 0.0410 MDMin: 132 17:04:15 -2282.009263 0.0412 MDMin: 133 17:04:18 -2282.009265 0.0414 MDMin: 134 17:04:19 -2282.009267 0.0415 MDMin: 135 17:04:21 -2282.009248 0.0376 MDMin: 136 17:04:23 -2282.009156 0.0323 MDMin: 137 17:04:25 -2282.009026 0.0248 MDMin: 138 17:04:26 -2282.008878 0.0242 MDMin: 139 17:04:28 -2282.008739 0.0255 MDMin: 140 17:04:28 -2282.008644 0.0260 MDMin: 141 17:04:30 -2282.008619 0.0256 MDMin: 142 17:04:31 -2282.008674 0.0259 MDMin: 143 17:04:33 -2282.008755 0.0354 MDMin: 144 17:04:34 -2282.008778 0.0379 MDMin: 145 17:04:36 -2282.008808 0.0450 MDMin: 146 17:04:37 -2282.008849 0.0560 MDMin: 147 17:04:39 -2282.008898 0.0713 MDMin: 148 17:04:40 -2282.008956 0.0943 MDMin: 149 17:04:41 -2282.009021 0.1309 MDMin: 150 17:04:42 -2282.009093 0.1642 MDMin: 151 17:04:44 -2282.009172 0.1826 MDMin: 152 17:04:45 -2282.009259 0.1746 MDMin: 153 17:04:46 -2282.009356 0.1403 MDMin: 154 17:04:47 -2282.009425 0.1138 MDMin: 155 17:04:49 -2282.009439 0.1094 MDMin: 156 17:04:51 -2282.009472 0.0991 MDMin: 157 17:04:52 -2282.009516 0.0869 MDMin: 158 17:04:52 -2282.009575 0.0731 MDMin: 159 17:04:54 -2282.009647 0.0604 MDMin: 160 17:04:55 -2282.009721 0.0548 MDMin: 161 17:04:56 -2282.009763 0.0594 MDMin: 162 17:04:57 -2282.009789 0.0628 MDMin: 163 17:04:58 -2282.009825 0.0683 MDMin: 164 17:05:00 -2282.009870 0.0766 MDMin: 165 17:05:01 -2282.009923 0.0887 MDMin: 166 17:05:03 -2282.009981 0.1057 MDMin: 167 17:05:05 -2282.010040 0.1275 MDMin: 168 17:05:06 -2282.010094 0.1520 MDMin: 169 17:05:08 -2282.010138 0.1715 MDMin: 170 17:05:09 -2282.010166 0.1820 MDMin: 171 17:05:11 -2282.010190 0.1879 MDMin: 172 17:05:12 -2282.010218 0.1896 MDMin: 173 17:05:14 -2282.010250 0.1837 MDMin: 174 17:05:15 -2282.010286 0.1674 MDMin: 175 17:05:16 -2282.010320 0.1450 MDMin: 176 17:05:17 -2282.010342 0.1300 MDMin: 177 17:05:18 -2282.010357 0.1195 MDMin: 178 17:05:20 -2282.010377 0.1063 MDMin: 179 17:05:21 -2282.010402 0.0904 MDMin: 180 17:05:22 -2282.010431 0.0736 MDMin: 181 17:05:23 -2282.010230 0.0497 MDMin: 182 17:05:24 -2282.010065 0.0487 MDMin: 183 17:05:25 -2282.009784 0.0469 MDMin: 184 17:05:26 -2282.009444 0.0445 MDMin: 185 17:05:28 -2282.009101 0.0418 MDMin: 186 17:05:29 -2282.008828 0.0388 MDMin: 187 17:05:31 -2282.008692 0.0360 MDMin: 188 17:05:32 -2282.008675 0.0355 MDMin: 189 17:05:33 -2282.008678 0.0374 MDMin: 190 17:05:34 -2282.008699 0.0406 MDMin: 191 17:05:35 -2282.008752 0.0453 MDMin: 192 17:05:36 -2282.008851 0.0516 MDMin: 193 17:05:37 -2282.009006 0.0590 MDMin: 194 17:05:38 -2282.009215 0.0665 MDMin: 195 17:05:39 -2282.009459 0.0725 MDMin: 196 17:05:40 -2282.009673 0.0755 MDMin: 197 17:05:41 -2282.009791 0.0763 MDMin: 198 17:05:42 -2282.009912 0.0765 MDMin: 199 17:05:43 -2282.010072 0.0759 MDMin: 200 17:05:44 -2282.010273 0.0740 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2282.119715 Iterations: 14 Function evaluations: 28 Formation Energy: 2.0713615669219507 Migration Energy: 0.10892639606345256 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:05:51 -3628.006228 0.5599 MDMin: 1 17:05:52 -3628.056062 0.4795 MDMin: 2 17:05:53 -3628.135057 0.2830 MDMin: 3 17:05:55 -3628.183534 0.1619 MDMin: 4 17:05:56 -3628.203520 0.0591 MDMin: 5 17:05:58 -3628.207856 0.0355 MDMin: 6 17:05:59 -3628.208327 0.0281 MDMin: 7 17:06:00 -3628.208812 0.0226 MDMin: 8 17:06:01 -3628.209208 0.0215 MDMin: 9 17:06:03 -3628.209571 0.0198 MDMin: 10 17:06:04 -3628.209858 0.0175 MDMin: 11 17:06:05 -3628.209986 0.0194 MDMin: 12 17:06:07 -3628.210012 0.0162 MDMin: 13 17:06:08 -3628.210061 0.0176 MDMin: 14 17:06:10 -3628.210120 0.0206 MDMin: 15 17:06:11 -3628.210185 0.0241 MDMin: 16 17:06:12 -3628.210248 0.0288 MDMin: 17 17:06:13 -3628.210302 0.0453 MDMin: 18 17:06:14 -3628.210341 0.0649 MDMin: 19 17:06:15 -3628.210366 0.0823 MDMin: 20 17:06:16 -3628.210386 0.0995 MDMin: 21 17:06:18 -3628.210406 0.1185 MDMin: 22 17:06:19 -3628.210427 0.1372 MDMin: 23 17:06:20 -3628.210447 0.1505 MDMin: 24 17:06:21 -3628.210467 0.1525 MDMin: 25 17:06:22 -3628.210484 0.1412 MDMin: 26 17:06:23 -3628.210499 0.1407 MDMin: 27 17:06:24 -3628.210509 0.1544 MDMin: 28 17:06:24 -3628.210517 0.1634 MDMin: 29 17:06:25 -3628.210525 0.1691 MDMin: 30 17:06:26 -3628.210534 0.1686 MDMin: 31 17:06:27 -3628.210543 0.1584 MDMin: 32 17:06:28 -3628.210551 0.1414 MDMin: 33 17:06:29 -3628.210556 0.1282 MDMin: 34 17:06:30 -3628.210560 0.1166 MDMin: 35 17:06:31 -3628.210564 0.1030 MDMin: 36 17:06:31 -3628.210570 0.0879 MDMin: 37 17:06:32 -3628.210575 0.0759 MDMin: 38 17:06:33 -3628.210580 0.0849 MDMin: 39 17:06:34 -3628.210583 0.0925 MDMin: 40 17:06:35 -3628.210586 0.0998 MDMin: 41 17:06:36 -3628.210589 0.1089 MDMin: 42 17:06:37 -3628.210592 0.1206 MDMin: 43 17:06:38 -3628.210595 0.1351 MDMin: 44 17:06:39 -3628.210598 0.1500 MDMin: 45 17:06:39 -3628.210601 0.1619 MDMin: 46 17:06:40 -3628.210603 0.1683 MDMin: 47 17:06:41 -3628.210605 0.1703 MDMin: 48 17:06:42 -3628.210607 0.1688 MDMin: 49 17:06:43 -3628.210609 0.1627 MDMin: 50 17:06:44 -3628.210611 0.1515 MDMin: 51 17:06:45 -3628.210613 0.1375 MDMin: 52 17:06:46 -3628.210615 0.1256 MDMin: 53 17:06:47 -3628.210616 0.1166 MDMin: 54 17:06:48 -3628.210617 0.1069 MDMin: 55 17:06:48 -3628.210619 0.0958 MDMin: 56 17:06:49 -3628.210621 0.0839 MDMin: 57 17:06:50 -3628.210622 0.0732 MDMin: 58 17:06:51 -3628.210624 0.0664 MDMin: 59 17:06:52 -3628.210625 0.0613 MDMin: 60 17:06:53 -3628.210626 0.0554 MDMin: 61 17:06:54 -3628.210627 0.0482 MDMin: 62 17:06:55 -3628.210629 0.0404 MDMin: 63 17:06:56 -3628.210631 0.0361 MDMin: 64 17:06:56 -3628.210503 0.0561 MDMin: 65 17:06:57 -3628.210450 0.0550 MDMin: 66 17:06:58 -3628.210367 0.0531 MDMin: 67 17:06:59 -3628.210287 0.0505 MDMin: 68 17:07:00 -3628.210260 0.0474 MDMin: 69 17:07:01 -3628.210340 0.0441 MDMin: 70 17:07:02 -3628.210555 0.0407 MDMin: 71 17:07:02 -3628.210645 0.1058 MDMin: 72 17:07:03 -3628.210645 0.1028 MDMin: 73 17:07:04 -3628.210646 0.0937 MDMin: 74 17:07:05 -3628.210648 0.0790 MDMin: 75 17:07:06 -3628.210651 0.0605 MDMin: 76 17:07:07 -3628.210655 0.0416 MDMin: 77 17:07:08 -3628.210660 0.0306 MDMin: 78 17:07:08 -3628.210665 0.0314 MDMin: 79 17:07:09 -3628.210666 0.0314 MDMin: 80 17:07:10 -3628.210667 0.0316 MDMin: 81 17:07:11 -3628.210669 0.0318 MDMin: 82 17:07:12 -3628.210671 0.0322 MDMin: 83 17:07:12 -3628.210675 0.0328 MDMin: 84 17:07:13 -3628.210678 0.0336 MDMin: 85 17:07:14 -3628.210683 0.0346 MDMin: 86 17:07:15 -3628.210687 0.0360 MDMin: 87 17:07:16 -3628.210690 0.0370 MDMin: 88 17:07:17 -3628.210691 0.0376 MDMin: 89 17:07:18 -3628.210693 0.0385 MDMin: 90 17:07:18 -3628.210696 0.0399 MDMin: 91 17:07:19 -3628.210699 0.0420 MDMin: 92 17:07:20 -3628.210703 0.0448 MDMin: 93 17:07:21 -3628.210708 0.0485 MDMin: 94 17:07:21 -3628.210713 0.0531 MDMin: 95 17:07:22 -3628.210717 0.0579 MDMin: 96 17:07:23 -3628.210719 0.0608 MDMin: 97 17:07:24 -3628.210721 0.0626 MDMin: 98 17:07:24 -3628.210723 0.0651 MDMin: 99 17:07:25 -3628.210726 0.0679 MDMin: 100 17:07:25 -3628.210730 0.0707 MDMin: 101 17:07:26 -3628.210734 0.0723 MDMin: 102 17:07:27 -3628.210739 0.0716 MDMin: 103 17:07:27 -3628.210743 0.0690 MDMin: 104 17:07:28 -3628.210744 0.0676 MDMin: 105 17:07:29 -3628.210746 0.0656 MDMin: 106 17:07:29 -3628.210749 0.0625 MDMin: 107 17:07:30 -3628.210753 0.0582 MDMin: 108 17:07:31 -3628.210757 0.0533 MDMin: 109 17:07:31 -3628.210762 0.0491 MDMin: 110 17:07:32 -3628.210765 0.0471 MDMin: 111 17:07:33 -3628.210766 0.0464 MDMin: 112 17:07:34 -3628.210768 0.0455 MDMin: 113 17:07:34 -3628.210771 0.0446 MDMin: 114 17:07:35 -3628.210775 0.0438 MDMin: 115 17:07:36 -3628.210779 0.0434 MDMin: 116 17:07:36 -3628.210784 0.0434 MDMin: 117 17:07:37 -3628.210790 0.0437 MDMin: 118 17:07:38 -3628.210795 0.0440 MDMin: 119 17:07:38 -3628.210796 0.0440 MDMin: 120 17:07:39 -3628.210798 0.0440 MDMin: 121 17:07:40 -3628.210801 0.0440 MDMin: 122 17:07:40 -3628.210804 0.0438 MDMin: 123 17:07:41 -3628.210809 0.0433 MDMin: 124 17:07:42 -3628.210813 0.0422 MDMin: 125 17:07:43 -3628.210452 0.0324 MDMin: 126 17:07:43 -3628.210310 0.0265 MDMin: 127 17:07:44 -3628.210144 0.0264 MDMin: 128 17:07:45 -3628.209980 0.0271 MDMin: 129 17:07:45 -3628.209857 0.0276 MDMin: 130 17:07:46 -3628.209808 0.0276 MDMin: 131 17:07:47 -3628.209801 0.0275 MDMin: 132 17:07:47 -3628.209801 0.0273 MDMin: 133 17:07:48 -3628.209816 0.0270 MDMin: 134 17:07:49 -3628.209856 0.0265 MDMin: 135 17:07:49 -3628.209925 0.0258 MDMin: 136 17:07:50 -3628.210016 0.0293 MDMin: 137 17:07:51 -3628.210096 0.0341 MDMin: 138 17:07:51 -3628.210151 0.0466 MDMin: 139 17:07:52 -3628.210205 0.0661 MDMin: 140 17:07:53 -3628.210267 0.0950 MDMin: 141 17:07:54 -3628.210339 0.1335 MDMin: 142 17:07:54 -3628.210420 0.1764 MDMin: 143 17:07:55 -3628.210507 0.2125 MDMin: 144 17:07:56 -3628.210603 0.2270 MDMin: 145 17:07:56 -3628.210707 0.2103 MDMin: 146 17:07:57 -3628.210809 0.1751 MDMin: 147 17:07:58 -3628.210867 0.1547 MDMin: 148 17:07:58 -3628.210906 0.1418 MDMin: 149 17:07:59 -3628.210962 0.1244 MDMin: 150 17:08:00 -3628.211039 0.1036 MDMin: 151 17:08:01 -3628.211135 0.0827 MDMin: 152 17:08:01 -3628.211244 0.0650 MDMin: 153 17:08:02 -3628.211326 0.0700 MDMin: 154 17:08:03 -3628.211351 0.0730 MDMin: 155 17:08:03 -3628.211393 0.0783 MDMin: 156 17:08:04 -3628.211448 0.0863 MDMin: 157 17:08:05 -3628.211512 0.0972 MDMin: 158 17:08:06 -3628.211583 0.1115 MDMin: 159 17:08:06 -3628.211656 0.1280 MDMin: 160 17:08:07 -3628.211724 0.1427 MDMin: 161 17:08:08 -3628.211771 0.1505 MDMin: 162 17:08:09 -3628.211797 0.1531 MDMin: 163 17:08:10 -3628.211827 0.1537 MDMin: 164 17:08:10 -3628.211864 0.1507 MDMin: 165 17:08:11 -3628.211908 0.1422 MDMin: 166 17:08:12 -3628.211956 0.1283 MDMin: 167 17:08:12 -3628.211997 0.1144 MDMin: 168 17:08:13 -3628.212019 0.1076 MDMin: 169 17:08:14 -3628.212038 0.1014 MDMin: 170 17:08:14 -3628.212062 0.0935 MDMin: 171 17:08:15 -3628.212092 0.0838 MDMin: 172 17:08:16 -3628.212126 0.0729 MDMin: 173 17:08:17 -3628.212159 0.0627 MDMin: 174 17:08:18 -3628.211954 0.0474 MDMin: 175 17:08:18 -3628.211834 0.0467 MDMin: 176 17:08:19 -3628.211601 0.0453 MDMin: 177 17:08:20 -3628.211288 0.0432 MDMin: 178 17:08:21 -3628.210937 0.0407 MDMin: 179 17:08:21 -3628.210609 0.0380 MDMin: 180 17:08:22 -3628.210376 0.0349 MDMin: 181 17:08:23 -3628.210300 0.0356 MDMin: 182 17:08:24 -3628.210328 0.0406 MDMin: 183 17:08:24 -3628.210341 0.0421 MDMin: 184 17:08:25 -3628.210378 0.0450 MDMin: 185 17:08:26 -3628.210441 0.0489 MDMin: 186 17:08:26 -3628.210540 0.0537 MDMin: 187 17:08:27 -3628.210683 0.0587 MDMin: 188 17:08:28 -3628.210868 0.0632 MDMin: 189 17:08:28 -3628.211081 0.0665 MDMin: 190 17:08:29 -3628.211267 0.0682 MDMin: 191 17:08:30 -3628.211383 0.0686 MDMin: 192 17:08:30 -3628.211502 0.0687 MDMin: 193 17:08:31 -3628.211653 0.0683 MDMin: 194 17:08:31 -3628.211838 0.0670 MDMin: 195 17:08:32 -3628.212052 0.0644 MDMin: 196 17:08:33 -3628.212276 0.0651 MDMin: 197 17:08:33 -3628.212469 0.0763 MDMin: 198 17:08:34 -3628.212609 0.0860 MDMin: 199 17:08:35 -3628.212735 0.0958 MDMin: 200 17:08:35 -3628.212876 0.1079 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3628.321437 Iterations: 15 Function evaluations: 31 Formation Energy: 2.070212872045431 Migration Energy: 0.10835520875480142 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.11080063875647284, 2.073919487200783] [6, 0.10892639606345256, 2.0713615669219507] [7, 0.10835520875480142, 2.070212872045431] [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: [0.11080063875647284, 0.10892639606345256] Fitting Results: (array([0.10635189, 0.55609399]), 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: [0.10892639606345256, 0.10835520875480142] Fitting Results: (array([0.10738374, 0.33321359]), 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: [0.11080063875647284, 0.10892639606345256, 0.10835520875480142] Fitting Results: (array([0.10681446, 0.49139983]), array([4.129719e-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: [2.073919487200783, 2.0713615669219507] Fitting Results: (array([2.06784794, 0.75894338]), 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: [2.0713615669219507, 2.070212872045431] Fitting Results: (array([2.06825919, 0.67011422]), 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: [2.073919487200783, 2.0713615669219507, 2.070212872045431] Fitting Results: (array([2.0680323 , 0.73315947]), array([6.55975836e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.10738374057630819, 0.0005692761954664977] Vacancy Formation Energy: [2.068259186271194, 0.0002268854752052185] 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" 0.10738374057630819 "source-unit" "eV" "source-std-uncert-value" 0.0005692761954664977 } "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" 2.068259186271194 "source-unit" "eV" "source-std-uncert-value" 0.0002268854752052185 } "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" -10.600000015686968 "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" ] } } ]