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_OhSeolLee_2020_CoV__MO_771146361182_002 bcc [3.031088918447495] 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 16:50:40 -1317.200468 0.5577 MDMin: 1 16:50:42 -1317.250428 0.4777 MDMin: 2 16:50:43 -1317.329487 0.2835 MDMin: 3 16:50:44 -1317.378319 0.1631 MDMin: 4 16:50:45 -1317.398395 0.0595 MDMin: 5 16:50:46 -1317.402939 0.0391 MDMin: 6 16:50:47 -1317.403508 0.0266 MDMin: 7 16:50:48 -1317.404052 0.0217 MDMin: 8 16:50:50 -1317.404476 0.0220 MDMin: 9 16:50:50 -1317.404827 0.0204 MDMin: 10 16:50:51 -1317.405049 0.0191 MDMin: 11 16:50:52 -1317.405113 0.0187 MDMin: 12 16:50:53 -1317.405159 0.0185 MDMin: 13 16:50:54 -1317.405210 0.0183 MDMin: 14 16:50:54 -1317.405260 0.0207 MDMin: 15 16:50:54 -1317.405302 0.0343 MDMin: 16 16:50:55 -1317.405332 0.0542 MDMin: 17 16:50:57 -1317.405352 0.0776 MDMin: 18 16:50:58 -1317.405365 0.1011 MDMin: 19 16:51:00 -1317.405376 0.1245 MDMin: 20 16:51:01 -1317.405385 0.1463 MDMin: 21 16:51:02 -1317.405393 0.1616 MDMin: 22 16:51:04 -1317.405400 0.1638 MDMin: 23 16:51:05 -1317.405406 0.1496 MDMin: 24 16:51:07 -1317.405411 0.1265 MDMin: 25 16:51:08 -1317.405415 0.1269 MDMin: 26 16:51:10 -1317.405417 0.1386 MDMin: 27 16:51:13 -1317.405420 0.1492 MDMin: 28 16:51:14 -1317.405422 0.1580 MDMin: 29 16:51:16 -1317.405424 0.1614 MDMin: 30 16:51:17 -1317.405427 0.1564 MDMin: 31 16:51:18 -1317.405429 0.1466 MDMin: 32 16:51:20 -1317.405430 0.1379 MDMin: 33 16:51:22 -1317.405431 0.1276 MDMin: 34 16:51:23 -1317.405433 0.1140 MDMin: 35 16:51:24 -1317.405434 0.0988 MDMin: 36 16:51:26 -1317.405436 0.0851 MDMin: 37 16:51:27 -1317.405437 0.0853 MDMin: 38 16:51:28 -1317.405438 0.0919 MDMin: 39 16:51:29 -1317.405439 0.0998 MDMin: 40 16:51:30 -1317.405441 0.1105 MDMin: 41 16:51:31 -1317.405442 0.1243 MDMin: 42 16:51:33 -1317.405444 0.1405 MDMin: 43 16:51:35 -1317.405445 0.1569 MDMin: 44 16:51:37 -1317.405446 0.1694 MDMin: 45 16:51:39 -1317.405447 0.1771 MDMin: 46 16:51:41 -1317.405448 0.1813 MDMin: 47 16:51:42 -1317.405450 0.1813 MDMin: 48 16:51:44 -1317.405451 0.1749 MDMin: 49 16:51:46 -1317.405452 0.1622 MDMin: 50 16:51:47 -1317.405454 0.1479 MDMin: 51 16:51:48 -1317.405455 0.1365 MDMin: 52 16:51:49 -1317.405456 0.1254 MDMin: 53 16:51:50 -1317.405457 0.1125 MDMin: 54 16:51:52 -1317.405458 0.0983 MDMin: 55 16:51:55 -1317.405460 0.0849 MDMin: 56 16:51:56 -1317.405461 0.0753 MDMin: 57 16:51:57 -1317.405462 0.0694 MDMin: 58 16:51:58 -1317.405463 0.0632 MDMin: 59 16:51:59 -1317.405464 0.0556 MDMin: 60 16:52:01 -1317.405466 0.0473 MDMin: 61 16:52:02 -1317.405468 0.0396 MDMin: 62 16:52:04 -1317.405469 0.0366 MDMin: 63 16:52:05 -1317.405469 0.0365 MDMin: 64 16:52:07 -1317.405428 0.0557 MDMin: 65 16:52:08 -1317.405351 0.0543 MDMin: 66 16:52:09 -1317.405253 0.0522 MDMin: 67 16:52:10 -1317.405174 0.0494 MDMin: 68 16:52:10 -1317.405168 0.0463 MDMin: 69 16:52:12 -1317.405286 0.0430 MDMin: 70 16:52:14 -1317.405481 0.1016 MDMin: 71 16:52:15 -1317.405482 0.0986 MDMin: 72 16:52:16 -1317.405482 0.0894 MDMin: 73 16:52:19 -1317.405484 0.0748 MDMin: 74 16:52:20 -1317.405486 0.0566 MDMin: 75 16:52:22 -1317.405490 0.0384 MDMin: 76 16:52:23 -1317.405495 0.0304 MDMin: 77 16:52:24 -1317.405501 0.0311 MDMin: 78 16:52:25 -1317.405507 0.0318 MDMin: 79 16:52:27 -1317.405509 0.0319 MDMin: 80 16:52:28 -1317.405510 0.0320 MDMin: 81 16:52:30 -1317.405511 0.0322 MDMin: 82 16:52:31 -1317.405513 0.0325 MDMin: 83 16:52:32 -1317.405516 0.0330 MDMin: 84 16:52:34 -1317.405519 0.0338 MDMin: 85 16:52:36 -1317.405523 0.0349 MDMin: 86 16:52:37 -1317.405527 0.0365 MDMin: 87 16:52:39 -1317.405531 0.0382 MDMin: 88 16:52:39 -1317.405532 0.0392 MDMin: 89 16:52:40 -1317.405534 0.0402 MDMin: 90 16:52:41 -1317.405536 0.0416 MDMin: 91 16:52:41 -1317.405539 0.0436 MDMin: 92 16:52:43 -1317.405542 0.0461 MDMin: 93 16:52:44 -1317.405546 0.0494 MDMin: 94 16:52:45 -1317.405549 0.0527 MDMin: 95 16:52:47 -1317.405552 0.0551 MDMin: 96 16:52:49 -1317.405553 0.0566 MDMin: 97 16:52:50 -1317.405555 0.0584 MDMin: 98 16:52:51 -1317.405558 0.0604 MDMin: 99 16:52:52 -1317.405561 0.0622 MDMin: 100 16:52:54 -1317.405565 0.0630 MDMin: 101 16:52:55 -1317.405568 0.0624 MDMin: 102 16:52:56 -1317.405570 0.0615 MDMin: 103 16:52:57 -1317.405572 0.0603 MDMin: 104 16:52:58 -1317.405574 0.0584 MDMin: 105 16:52:59 -1317.405577 0.0551 MDMin: 106 16:53:00 -1317.405580 0.0503 MDMin: 107 16:53:01 -1317.405584 0.0448 MDMin: 108 16:53:03 -1317.405587 0.0415 MDMin: 109 16:53:04 -1317.405588 0.0401 MDMin: 110 16:53:04 -1317.405590 0.0379 MDMin: 111 16:53:05 -1317.405592 0.0349 MDMin: 112 16:53:06 -1317.405596 0.0315 MDMin: 113 16:53:08 -1317.405600 0.0281 MDMin: 114 16:53:10 -1317.405605 0.0270 MDMin: 115 16:53:10 -1317.405609 0.0268 MDMin: 116 16:53:12 -1317.405610 0.0267 MDMin: 117 16:53:13 -1317.405612 0.0265 MDMin: 118 16:53:15 -1317.405614 0.0263 MDMin: 119 16:53:17 -1317.405617 0.0260 MDMin: 120 16:53:17 -1317.405621 0.0256 MDMin: 121 16:53:19 -1317.405625 0.0251 MDMin: 122 16:53:20 -1317.405627 0.0249 MDMin: 123 16:53:21 -1317.405628 0.0247 MDMin: 124 16:53:22 -1317.405630 0.0245 MDMin: 125 16:53:23 -1317.405633 0.0243 MDMin: 126 16:53:24 -1317.405636 0.0239 MDMin: 127 16:53:25 -1317.405615 0.0663 MDMin: 128 16:53:26 -1317.405558 0.0631 MDMin: 129 16:53:27 -1317.405475 0.0569 MDMin: 130 16:53:29 -1317.405381 0.0468 MDMin: 131 16:53:30 -1317.405293 0.0337 MDMin: 132 16:53:31 -1317.405226 0.0199 MDMin: 133 16:53:32 -1317.405186 0.0203 MDMin: 134 16:53:34 -1317.405176 0.0325 MDMin: 135 16:53:36 -1317.405179 0.0721 MDMin: 136 16:53:37 -1317.405186 0.1121 MDMin: 137 16:53:38 -1317.405194 0.1424 MDMin: 138 16:53:40 -1317.405203 0.1630 MDMin: 139 16:53:41 -1317.405215 0.1888 MDMin: 140 16:53:43 -1317.405230 0.2085 MDMin: 141 16:53:43 -1317.405248 0.2171 MDMin: 142 16:53:45 -1317.405269 0.2114 MDMin: 143 16:53:47 -1317.405289 0.1966 MDMin: 144 16:53:48 -1317.405304 0.1811 MDMin: 145 16:53:50 -1317.405322 0.1620 MDMin: 146 16:53:51 -1317.405344 0.1378 MDMin: 147 16:53:53 -1317.405371 0.1120 MDMin: 148 16:53:54 -1317.405399 0.0919 MDMin: 149 16:53:55 -1317.405418 0.0806 MDMin: 150 16:53:56 -1317.405436 0.0721 MDMin: 151 16:53:58 -1317.405458 0.0686 MDMin: 152 16:53:59 -1317.405484 0.0752 MDMin: 153 16:54:00 -1317.405514 0.0841 MDMin: 154 16:54:01 -1317.405544 0.0947 MDMin: 155 16:54:02 -1317.405570 0.1051 MDMin: 156 16:54:03 -1317.405590 0.1145 MDMin: 157 16:54:04 -1317.405609 0.1240 MDMin: 158 16:54:05 -1317.405630 0.1344 MDMin: 159 16:54:07 -1317.405655 0.1447 MDMin: 160 16:54:08 -1317.405680 0.1520 MDMin: 161 16:54:09 -1317.405706 0.1535 MDMin: 162 16:54:11 -1317.405727 0.1499 MDMin: 163 16:54:13 -1317.405743 0.1444 MDMin: 164 16:54:14 -1317.405759 0.1373 MDMin: 165 16:54:15 -1317.405778 0.1274 MDMin: 166 16:54:16 -1317.405798 0.1151 MDMin: 167 16:54:18 -1317.405819 0.1026 MDMin: 168 16:54:19 -1317.405837 0.0932 MDMin: 169 16:54:20 -1317.405849 0.0870 MDMin: 170 16:54:22 -1317.405862 0.0806 MDMin: 171 16:54:24 -1317.405877 0.0731 MDMin: 172 16:54:24 -1317.405895 0.0648 MDMin: 173 16:54:25 -1317.405912 0.0567 MDMin: 174 16:54:26 -1317.405925 0.0511 MDMin: 175 16:54:28 -1317.405933 0.0476 MDMin: 176 16:54:30 -1317.405943 0.0434 MDMin: 177 16:54:31 -1317.405677 0.0532 MDMin: 178 16:54:33 -1317.405552 0.0514 MDMin: 179 16:54:35 -1317.405396 0.0488 MDMin: 180 16:54:36 -1317.405251 0.0457 MDMin: 181 16:54:38 -1317.405178 0.0423 MDMin: 182 16:54:40 -1317.405236 0.0386 MDMin: 183 16:54:41 -1317.405460 0.0350 MDMin: 184 16:54:42 -1317.405822 0.0471 MDMin: 185 16:54:43 -1317.406186 0.0598 MDMin: 186 16:54:44 -1317.406342 0.0651 MDMin: 187 16:54:45 -1317.406467 0.0691 MDMin: 188 16:54:46 -1317.406644 0.0741 MDMin: 189 16:54:47 -1317.406878 0.0792 MDMin: 190 16:54:47 -1317.407166 0.0832 MDMin: 191 16:54:49 -1317.407507 0.0848 MDMin: 192 16:54:50 -1317.407891 0.0829 MDMin: 193 16:54:51 -1317.408279 0.0778 MDMin: 194 16:54:53 -1317.408516 0.0734 MDMin: 195 16:54:53 -1317.408610 0.0714 MDMin: 196 16:54:55 -1317.408765 0.0679 MDMin: 197 16:54:56 -1317.408969 0.0629 MDMin: 198 16:54:57 -1317.409218 0.0707 MDMin: 199 16:54:58 -1317.409498 0.0823 MDMin: 200 16:54:59 -1317.409792 0.0973 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1317.515249 Iterations: 14 Function evaluations: 28 Formation Energy: 2.075148088238393 Migration Energy: 0.10960475344359111 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:55:05 -2281.804297 0.5592 MDMin: 1 16:55:07 -2281.854232 0.4789 MDMin: 2 16:55:08 -2281.933338 0.2833 MDMin: 3 16:55:09 -2281.981969 0.1629 MDMin: 4 16:55:11 -2282.001977 0.0592 MDMin: 5 16:55:12 -2282.006378 0.0400 MDMin: 6 16:55:13 -2282.006873 0.0273 MDMin: 7 16:55:15 -2282.007378 0.0216 MDMin: 8 16:55:17 -2282.007791 0.0219 MDMin: 9 16:55:19 -2282.008170 0.0205 MDMin: 10 16:55:20 -2282.008466 0.0186 MDMin: 11 16:55:21 -2282.008593 0.0175 MDMin: 12 16:55:23 -2282.008620 0.0175 MDMin: 13 16:55:24 -2282.008669 0.0173 MDMin: 14 16:55:25 -2282.008727 0.0171 MDMin: 15 16:55:27 -2282.008789 0.0225 MDMin: 16 16:55:29 -2282.008847 0.0364 MDMin: 17 16:55:30 -2282.008894 0.0573 MDMin: 18 16:55:31 -2282.008927 0.0817 MDMin: 19 16:55:32 -2282.008949 0.1037 MDMin: 20 16:55:34 -2282.008965 0.1236 MDMin: 21 16:55:36 -2282.008980 0.1425 MDMin: 22 16:55:37 -2282.008995 0.1574 MDMin: 23 16:55:39 -2282.009010 0.1627 MDMin: 24 16:55:40 -2282.009023 0.1540 MDMin: 25 16:55:41 -2282.009035 0.1346 MDMin: 26 16:55:42 -2282.009043 0.1381 MDMin: 27 16:55:43 -2282.009049 0.1485 MDMin: 28 16:55:44 -2282.009054 0.1569 MDMin: 29 16:55:46 -2282.009060 0.1624 MDMin: 30 16:55:47 -2282.009066 0.1620 MDMin: 31 16:55:49 -2282.009072 0.1539 MDMin: 32 16:55:50 -2282.009076 0.1428 MDMin: 33 16:55:51 -2282.009079 0.1334 MDMin: 34 16:55:54 -2282.009082 0.1223 MDMin: 35 16:55:55 -2282.009085 0.1085 MDMin: 36 16:55:56 -2282.009089 0.0937 MDMin: 37 16:55:58 -2282.009092 0.0811 MDMin: 38 16:55:59 -2282.009094 0.0859 MDMin: 39 16:56:00 -2282.009096 0.0927 MDMin: 40 16:56:01 -2282.009098 0.1011 MDMin: 41 16:56:02 -2282.009100 0.1123 MDMin: 42 16:56:03 -2282.009102 0.1264 MDMin: 43 16:56:04 -2282.009105 0.1429 MDMin: 44 16:56:05 -2282.009107 0.1590 MDMin: 45 16:56:05 -2282.009109 0.1709 MDMin: 46 16:56:07 -2282.009110 0.1780 MDMin: 47 16:56:09 -2282.009112 0.1814 MDMin: 48 16:56:11 -2282.009113 0.1801 MDMin: 49 16:56:12 -2282.009115 0.1723 MDMin: 50 16:56:13 -2282.009117 0.1588 MDMin: 51 16:56:15 -2282.009118 0.1447 MDMin: 52 16:56:17 -2282.009119 0.1335 MDMin: 53 16:56:18 -2282.009121 0.1221 MDMin: 54 16:56:21 -2282.009122 0.1089 MDMin: 55 16:56:22 -2282.009124 0.0948 MDMin: 56 16:56:23 -2282.009125 0.0821 MDMin: 57 16:56:24 -2282.009127 0.0734 MDMin: 58 16:56:26 -2282.009128 0.0676 MDMin: 59 16:56:28 -2282.009129 0.0611 MDMin: 60 16:56:29 -2282.009130 0.0535 MDMin: 61 16:56:30 -2282.009132 0.0452 MDMin: 62 16:56:32 -2282.009134 0.0379 MDMin: 63 16:56:33 -2282.009135 0.0365 MDMin: 64 16:56:33 -2282.009131 0.0557 MDMin: 65 16:56:35 -2282.009052 0.0545 MDMin: 66 16:56:36 -2282.008938 0.0524 MDMin: 67 16:56:38 -2282.008829 0.0497 MDMin: 68 16:56:39 -2282.008778 0.0466 MDMin: 69 16:56:40 -2282.008843 0.0433 MDMin: 70 16:56:41 -2282.009047 0.0400 MDMin: 71 16:56:42 -2282.009153 0.1098 MDMin: 72 16:56:44 -2282.009153 0.1068 MDMin: 73 16:56:45 -2282.009154 0.0976 MDMin: 74 16:56:46 -2282.009157 0.0826 MDMin: 75 16:56:48 -2282.009160 0.0635 MDMin: 76 16:56:49 -2282.009166 0.0436 MDMin: 77 16:56:51 -2282.009174 0.0301 MDMin: 78 16:56:52 -2282.009182 0.0311 MDMin: 79 16:56:55 -2282.009184 0.0312 MDMin: 80 16:56:57 -2282.009186 0.0314 MDMin: 81 16:56:59 -2282.009190 0.0318 MDMin: 82 16:57:01 -2282.009193 0.0322 MDMin: 83 16:57:02 -2282.009197 0.0327 MDMin: 84 16:57:04 -2282.009201 0.0332 MDMin: 85 16:57:06 -2282.009204 0.0337 MDMin: 86 16:57:08 -2282.009207 0.0343 MDMin: 87 16:57:09 -2282.009210 0.0350 MDMin: 88 16:57:10 -2282.009214 0.0360 MDMin: 89 16:57:13 -2282.009218 0.0371 MDMin: 90 16:57:13 -2282.009222 0.0385 MDMin: 91 16:57:14 -2282.009225 0.0400 MDMin: 92 16:57:15 -2282.009229 0.0415 MDMin: 93 16:57:17 -2282.009232 0.0431 MDMin: 94 16:57:19 -2282.009235 0.0451 MDMin: 95 16:57:21 -2282.009239 0.0474 MDMin: 96 16:57:23 -2282.009243 0.0502 MDMin: 97 16:57:25 -2282.009247 0.0531 MDMin: 98 16:57:27 -2282.009250 0.0559 MDMin: 99 16:57:29 -2282.009254 0.0585 MDMin: 100 16:57:30 -2282.009257 0.0611 MDMin: 101 16:57:31 -2282.009261 0.0637 MDMin: 102 16:57:32 -2282.009264 0.0661 MDMin: 103 16:57:33 -2282.009268 0.0677 MDMin: 104 16:57:34 -2282.009272 0.0685 MDMin: 105 16:57:36 -2282.009275 0.0684 MDMin: 106 16:57:37 -2282.009279 0.0676 MDMin: 107 16:57:38 -2282.009282 0.0660 MDMin: 108 16:57:39 -2282.009286 0.0634 MDMin: 109 16:57:40 -2282.009290 0.0601 MDMin: 110 16:57:41 -2282.009293 0.0568 MDMin: 111 16:57:43 -2282.009296 0.0538 MDMin: 112 16:57:44 -2282.009299 0.0507 MDMin: 113 16:57:46 -2282.009303 0.0476 MDMin: 114 16:57:47 -2282.009307 0.0444 MDMin: 115 16:57:49 -2282.009311 0.0416 MDMin: 116 16:57:51 -2282.009314 0.0394 MDMin: 117 16:57:53 -2282.009317 0.0378 MDMin: 118 16:57:55 -2282.009321 0.0364 MDMin: 119 16:57:57 -2282.009324 0.0352 MDMin: 120 16:57:59 -2282.009328 0.0342 MDMin: 121 16:58:00 -2282.009332 0.0334 MDMin: 122 16:58:01 -2282.009335 0.0329 MDMin: 123 16:58:02 -2282.009338 0.0326 MDMin: 124 16:58:03 -2282.009341 0.0324 MDMin: 125 16:58:04 -2282.009345 0.0323 MDMin: 126 16:58:05 -2282.009348 0.0323 MDMin: 127 16:58:06 -2282.009352 0.0323 MDMin: 128 16:58:08 -2282.009356 0.0324 MDMin: 129 16:58:09 -2282.009359 0.0326 MDMin: 130 16:58:10 -2282.009362 0.0328 MDMin: 131 16:58:12 -2282.009365 0.0329 MDMin: 132 16:58:14 -2282.009368 0.0332 MDMin: 133 16:58:16 -2282.009372 0.0334 MDMin: 134 16:58:17 -2282.009253 0.0498 MDMin: 135 16:58:17 -2282.009167 0.0455 MDMin: 136 16:58:18 -2282.009038 0.0384 MDMin: 137 16:58:19 -2282.008886 0.0292 MDMin: 138 16:58:20 -2282.008738 0.0213 MDMin: 139 16:58:22 -2282.008626 0.0199 MDMin: 140 16:58:23 -2282.008578 0.0221 MDMin: 141 16:58:25 -2282.008583 0.0271 MDMin: 142 16:58:26 -2282.008586 0.0298 MDMin: 143 16:58:28 -2282.008595 0.0371 MDMin: 144 16:58:29 -2282.008609 0.0503 MDMin: 145 16:58:31 -2282.008629 0.0731 MDMin: 146 16:58:32 -2282.008655 0.1068 MDMin: 147 16:58:34 -2282.008686 0.1478 MDMin: 148 16:58:36 -2282.008723 0.1887 MDMin: 149 16:58:36 -2282.008767 0.2196 MDMin: 150 16:58:38 -2282.008819 0.2289 MDMin: 151 16:58:40 -2282.008881 0.2073 MDMin: 152 16:58:42 -2282.008930 0.1756 MDMin: 153 16:58:43 -2282.008946 0.1652 MDMin: 154 16:58:44 -2282.008976 0.1447 MDMin: 155 16:58:46 -2282.009019 0.1185 MDMin: 156 16:58:47 -2282.009074 0.0909 MDMin: 157 16:58:48 -2282.009134 0.0693 MDMin: 158 16:58:49 -2282.009172 0.0632 MDMin: 159 16:58:50 -2282.009193 0.0657 MDMin: 160 16:58:52 -2282.009223 0.0697 MDMin: 161 16:58:53 -2282.009264 0.0757 MDMin: 162 16:58:54 -2282.009312 0.0844 MDMin: 163 16:58:55 -2282.009368 0.0961 MDMin: 164 16:58:56 -2282.009427 0.1111 MDMin: 165 16:58:57 -2282.009485 0.1270 MDMin: 166 16:58:58 -2282.009528 0.1380 MDMin: 167 16:59:00 -2282.009549 0.1422 MDMin: 168 16:59:00 -2282.009572 0.1451 MDMin: 169 16:59:02 -2282.009600 0.1461 MDMin: 170 16:59:04 -2282.009635 0.1426 MDMin: 171 16:59:06 -2282.009675 0.1331 MDMin: 172 16:59:08 -2282.009714 0.1201 MDMin: 173 16:59:10 -2282.009739 0.1117 MDMin: 174 16:59:10 -2282.009753 0.1072 MDMin: 175 16:59:11 -2282.009772 0.1007 MDMin: 176 16:59:12 -2282.009797 0.0922 MDMin: 177 16:59:13 -2282.009828 0.0818 MDMin: 178 16:59:14 -2282.009863 0.0701 MDMin: 179 16:59:16 -2282.009899 0.0586 MDMin: 180 16:59:18 -2282.009914 0.0540 MDMin: 181 16:59:19 -2282.009920 0.0521 MDMin: 182 16:59:20 -2282.009843 0.0505 MDMin: 183 16:59:20 -2282.009679 0.0490 MDMin: 184 16:59:22 -2282.009448 0.0467 MDMin: 185 16:59:23 -2282.009189 0.0439 MDMin: 186 16:59:23 -2282.008958 0.0407 MDMin: 187 16:59:24 -2282.008826 0.0373 MDMin: 188 16:59:26 -2282.008861 0.0336 MDMin: 189 16:59:26 -2282.009105 0.0316 MDMin: 190 16:59:27 -2282.009518 0.0402 MDMin: 191 16:59:28 -2282.009842 0.0492 MDMin: 192 16:59:30 -2282.009899 0.0511 MDMin: 193 16:59:31 -2282.010026 0.0553 MDMin: 194 16:59:33 -2282.010181 0.0604 MDMin: 195 16:59:34 -2282.010375 0.0663 MDMin: 196 16:59:35 -2282.010604 0.0724 MDMin: 197 16:59:36 -2282.010861 0.0774 MDMin: 198 16:59:37 -2282.011126 0.0801 MDMin: 199 16:59:38 -2282.011351 0.0802 MDMin: 200 16:59:39 -2282.011501 0.0789 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2282.119670 Iterations: 14 Function evaluations: 28 Formation Energy: 2.072592232689658 Migration Energy: 0.10774142888294591 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:59:43 -3628.005876 0.5601 MDMin: 1 16:59:44 -3628.055809 0.4796 MDMin: 2 16:59:46 -3628.134939 0.2831 MDMin: 3 16:59:48 -3628.183512 0.1620 MDMin: 4 16:59:49 -3628.203516 0.0591 MDMin: 5 16:59:51 -3628.207848 0.0365 MDMin: 6 16:59:52 -3628.208305 0.0285 MDMin: 7 16:59:54 -3628.208788 0.0231 MDMin: 8 16:59:56 -3628.209188 0.0215 MDMin: 9 16:59:56 -3628.209555 0.0197 MDMin: 10 16:59:57 -3628.209847 0.0173 MDMin: 11 16:59:58 -3628.209977 0.0198 MDMin: 12 17:00:00 -3628.210001 0.0161 MDMin: 13 17:00:02 -3628.210050 0.0186 MDMin: 14 17:00:03 -3628.210109 0.0220 MDMin: 15 17:00:05 -3628.210174 0.0263 MDMin: 16 17:00:05 -3628.210237 0.0309 MDMin: 17 17:00:07 -3628.210292 0.0426 MDMin: 18 17:00:08 -3628.210331 0.0610 MDMin: 19 17:00:09 -3628.210355 0.0774 MDMin: 20 17:00:11 -3628.210376 0.0938 MDMin: 21 17:00:13 -3628.210396 0.1126 MDMin: 22 17:00:14 -3628.210417 0.1318 MDMin: 23 17:00:15 -3628.210438 0.1465 MDMin: 24 17:00:16 -3628.210458 0.1510 MDMin: 25 17:00:17 -3628.210476 0.1424 MDMin: 26 17:00:19 -3628.210490 0.1417 MDMin: 27 17:00:20 -3628.210501 0.1568 MDMin: 28 17:00:22 -3628.210509 0.1667 MDMin: 29 17:00:23 -3628.210517 0.1728 MDMin: 30 17:00:23 -3628.210526 0.1723 MDMin: 31 17:00:25 -3628.210535 0.1615 MDMin: 32 17:00:27 -3628.210542 0.1428 MDMin: 33 17:00:28 -3628.210547 0.1281 MDMin: 34 17:00:29 -3628.210551 0.1158 MDMin: 35 17:00:30 -3628.210556 0.1014 MDMin: 36 17:00:33 -3628.210562 0.0856 MDMin: 37 17:00:33 -3628.210567 0.0730 MDMin: 38 17:00:34 -3628.210572 0.0811 MDMin: 39 17:00:35 -3628.210575 0.0881 MDMin: 40 17:00:36 -3628.210578 0.0947 MDMin: 41 17:00:38 -3628.210580 0.1030 MDMin: 42 17:00:38 -3628.210583 0.1139 MDMin: 43 17:00:39 -3628.210587 0.1274 MDMin: 44 17:00:41 -3628.210590 0.1417 MDMin: 45 17:00:43 -3628.210593 0.1537 MDMin: 46 17:00:44 -3628.210595 0.1609 MDMin: 47 17:00:45 -3628.210597 0.1641 MDMin: 48 17:00:46 -3628.210598 0.1642 MDMin: 49 17:00:47 -3628.210600 0.1601 MDMin: 50 17:00:48 -3628.210602 0.1510 MDMin: 51 17:00:50 -3628.210604 0.1389 MDMin: 52 17:00:51 -3628.210606 0.1280 MDMin: 53 17:00:52 -3628.210607 0.1195 MDMin: 54 17:00:54 -3628.210609 0.1104 MDMin: 55 17:00:55 -3628.210610 0.0998 MDMin: 56 17:00:56 -3628.210612 0.0884 MDMin: 57 17:00:58 -3628.210614 0.0779 MDMin: 58 17:00:59 -3628.210615 0.0707 MDMin: 59 17:01:00 -3628.210616 0.0656 MDMin: 60 17:01:02 -3628.210617 0.0596 MDMin: 61 17:01:04 -3628.210618 0.0524 MDMin: 62 17:01:05 -3628.210620 0.0445 MDMin: 63 17:01:06 -3628.210621 0.0375 MDMin: 64 17:01:08 -3628.210613 0.0557 MDMin: 65 17:01:09 -3628.210550 0.0547 MDMin: 66 17:01:10 -3628.210448 0.0528 MDMin: 67 17:01:11 -3628.210339 0.0502 MDMin: 68 17:01:12 -3628.210272 0.0471 MDMin: 69 17:01:13 -3628.210304 0.0438 MDMin: 70 17:01:14 -3628.210467 0.0405 MDMin: 71 17:01:15 -3628.210635 0.1084 MDMin: 72 17:01:16 -3628.210635 0.1053 MDMin: 73 17:01:18 -3628.210636 0.0962 MDMin: 74 17:01:20 -3628.210638 0.0813 MDMin: 75 17:01:21 -3628.210640 0.0626 MDMin: 76 17:01:22 -3628.210644 0.0434 MDMin: 77 17:01:24 -3628.210650 0.0307 MDMin: 78 17:01:25 -3628.210654 0.0315 MDMin: 79 17:01:27 -3628.210654 0.0315 MDMin: 80 17:01:28 -3628.210655 0.0316 MDMin: 81 17:01:29 -3628.210657 0.0319 MDMin: 82 17:01:31 -3628.210659 0.0323 MDMin: 83 17:01:31 -3628.210663 0.0328 MDMin: 84 17:01:33 -3628.210666 0.0335 MDMin: 85 17:01:34 -3628.210670 0.0343 MDMin: 86 17:01:36 -3628.210672 0.0350 MDMin: 87 17:01:38 -3628.210674 0.0355 MDMin: 88 17:01:39 -3628.210676 0.0362 MDMin: 89 17:01:40 -3628.210678 0.0372 MDMin: 90 17:01:41 -3628.210681 0.0387 MDMin: 91 17:01:42 -3628.210685 0.0407 MDMin: 92 17:01:43 -3628.210689 0.0431 MDMin: 93 17:01:45 -3628.210692 0.0456 MDMin: 94 17:01:47 -3628.210694 0.0474 MDMin: 95 17:01:49 -3628.210696 0.0493 MDMin: 96 17:01:50 -3628.210698 0.0518 MDMin: 97 17:01:51 -3628.210701 0.0552 MDMin: 98 17:01:52 -3628.210705 0.0592 MDMin: 99 17:01:53 -3628.210708 0.0635 MDMin: 100 17:01:55 -3628.210711 0.0672 MDMin: 101 17:01:57 -3628.210714 0.0696 MDMin: 102 17:01:58 -3628.210716 0.0715 MDMin: 103 17:01:58 -3628.210718 0.0731 MDMin: 104 17:01:59 -3628.210721 0.0740 MDMin: 105 17:02:01 -3628.210724 0.0737 MDMin: 106 17:02:02 -3628.210728 0.0719 MDMin: 107 17:02:03 -3628.210730 0.0697 MDMin: 108 17:02:04 -3628.210733 0.0677 MDMin: 109 17:02:05 -3628.210735 0.0652 MDMin: 110 17:02:06 -3628.210738 0.0619 MDMin: 111 17:02:07 -3628.210741 0.0581 MDMin: 112 17:02:09 -3628.210744 0.0546 MDMin: 113 17:02:10 -3628.210747 0.0522 MDMin: 114 17:02:11 -3628.210749 0.0509 MDMin: 115 17:02:12 -3628.210752 0.0498 MDMin: 116 17:02:13 -3628.210754 0.0487 MDMin: 117 17:02:15 -3628.210757 0.0479 MDMin: 118 17:02:16 -3628.210761 0.0474 MDMin: 119 17:02:17 -3628.210764 0.0473 MDMin: 120 17:02:18 -3628.210766 0.0474 MDMin: 121 17:02:20 -3628.210768 0.0475 MDMin: 122 17:02:21 -3628.210771 0.0477 MDMin: 123 17:02:22 -3628.210774 0.0479 MDMin: 124 17:02:23 -3628.210777 0.0480 MDMin: 125 17:02:23 -3628.210780 0.0480 MDMin: 126 17:02:25 -3628.210783 0.0479 MDMin: 127 17:02:26 -3628.210785 0.0476 MDMin: 128 17:02:26 -3628.210787 0.0473 MDMin: 129 17:02:27 -3628.210789 0.0467 MDMin: 130 17:02:28 -3628.210792 0.0458 MDMin: 131 17:02:29 -3628.210796 0.0445 MDMin: 132 17:02:30 -3628.210799 0.0431 MDMin: 133 17:02:31 -3628.210801 0.0419 MDMin: 134 17:02:32 -3628.210800 0.0348 MDMin: 135 17:02:33 -3628.210685 0.0345 MDMin: 136 17:02:34 -3628.210516 0.0339 MDMin: 137 17:02:35 -3628.210320 0.0333 MDMin: 138 17:02:36 -3628.210131 0.0325 MDMin: 139 17:02:37 -3628.209993 0.0314 MDMin: 140 17:02:38 -3628.209943 0.0298 MDMin: 141 17:02:40 -3628.209990 0.0280 MDMin: 142 17:02:42 -3628.210065 0.0268 MDMin: 143 17:02:43 -3628.210078 0.0279 MDMin: 144 17:02:44 -3628.210111 0.0305 MDMin: 145 17:02:45 -3628.210155 0.0334 MDMin: 146 17:02:46 -3628.210212 0.0375 MDMin: 147 17:02:47 -3628.210282 0.0496 MDMin: 148 17:02:48 -3628.210360 0.0663 MDMin: 149 17:02:49 -3628.210444 0.0994 MDMin: 150 17:02:51 -3628.210533 0.1368 MDMin: 151 17:02:52 -3628.210626 0.1692 MDMin: 152 17:02:53 -3628.210722 0.1862 MDMin: 153 17:02:54 -3628.210817 0.1819 MDMin: 154 17:02:55 -3628.210890 0.1667 MDMin: 155 17:02:56 -3628.210937 0.1545 MDMin: 156 17:02:58 -3628.210991 0.1390 MDMin: 157 17:02:59 -3628.211062 0.1188 MDMin: 158 17:03:01 -3628.211149 0.0965 MDMin: 159 17:03:02 -3628.211234 0.0797 MDMin: 160 17:03:03 -3628.211279 0.0732 MDMin: 161 17:03:04 -3628.211318 0.0683 MDMin: 162 17:03:05 -3628.211369 0.0627 MDMin: 163 17:03:06 -3628.211434 0.0594 MDMin: 164 17:03:08 -3628.211508 0.0666 MDMin: 165 17:03:10 -3628.211585 0.0761 MDMin: 166 17:03:10 -3628.211646 0.0859 MDMin: 167 17:03:12 -3628.211682 0.0929 MDMin: 168 17:03:14 -3628.211716 0.1003 MDMin: 169 17:03:16 -3628.211756 0.1102 MDMin: 170 17:03:16 -3628.211803 0.1226 MDMin: 171 17:03:17 -3628.211854 0.1360 MDMin: 172 17:03:18 -3628.211906 0.1473 MDMin: 173 17:03:19 -3628.211952 0.1526 MDMin: 174 17:03:21 -3628.211984 0.1525 MDMin: 175 17:03:22 -3628.212008 0.1500 MDMin: 176 17:03:23 -3628.212035 0.1448 MDMin: 177 17:03:24 -3628.212067 0.1353 MDMin: 178 17:03:25 -3628.212104 0.1215 MDMin: 179 17:03:26 -3628.212139 0.1070 MDMin: 180 17:03:27 -3628.212162 0.0980 MDMin: 181 17:03:28 -3628.212177 0.0922 MDMin: 182 17:03:29 -3628.211817 0.0418 MDMin: 183 17:03:31 -3628.211561 0.0390 MDMin: 184 17:03:32 -3628.211197 0.0350 MDMin: 185 17:03:33 -3628.210770 0.0320 MDMin: 186 17:03:33 -3628.210347 0.0301 MDMin: 187 17:03:34 -3628.210010 0.0309 MDMin: 188 17:03:36 -3628.209837 0.0352 MDMin: 189 17:03:37 -3628.209868 0.0403 MDMin: 190 17:03:38 -3628.210045 0.0459 MDMin: 191 17:03:39 -3628.210111 0.0478 MDMin: 192 17:03:40 -3628.210149 0.0489 MDMin: 193 17:03:41 -3628.210218 0.0507 MDMin: 194 17:03:42 -3628.210320 0.0530 MDMin: 195 17:03:44 -3628.210457 0.0556 MDMin: 196 17:03:45 -3628.210631 0.0582 MDMin: 197 17:03:45 -3628.210839 0.0604 MDMin: 198 17:03:46 -3628.211071 0.0613 MDMin: 199 17:03:47 -3628.211280 0.0605 MDMin: 200 17:03:49 -3628.211390 0.0595 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3628.321434 Iterations: 15 Function evaluations: 30 Formation Energy: 2.0714445467565383 Migration Energy: 0.10712672713680149 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.10960475344359111, 2.075148088238393] [6, 0.10774142888294591, 2.072592232689658] [7, 0.10712672713680149, 2.0714445467565383] [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: [0.10960475344359111, 0.10774142888294591] Fitting Results: (array([0.10518192, 0.55285454]), 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: [0.10774142888294591, 0.10712672713680149] Fitting Results: (array([0.10608125, 0.35859861]), 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: [0.10960475344359111, 0.10774142888294591, 0.10712672713680149] Fitting Results: (array([0.10558509, 0.49646904]), array([3.1370781e-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: [2.075148088238393, 2.072592232689658] Fitting Results: (array([2.06908144, 0.75833077]), 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: [2.072592232689658, 2.0714445467565383] Fitting Results: (array([2.06949258, 0.66952563]), 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: [2.075148088238393, 2.072592232689658, 2.0714445467565383] Fitting Results: (array([2.06926575, 0.73255383]), array([6.55621052e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.10608125015123303, 0.0004961642149919621] Vacancy Formation Energy: [2.069492576980524, 0.0002268241114991021] 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" 0.10608125015123303 "source-unit" "eV" "source-std-uncert-value" 0.0004961642149919621 } "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" 3.031088918447495 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088918447495 "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" 2.069492576980524 "source-unit" "eV" "source-std-uncert-value" 0.0002268241114991021 } "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" 3.031088918447495 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088918447495 "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" -10.600000015750153 "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" 3.031088918447495 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088918447495 "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" ] } } ]