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_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 bcc [2.8169555217027673] 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 16:53:44 -990.644430 1.2898 MDMin: 1 16:53:45 -990.904938 0.9143 MDMin: 2 16:53:45 -991.298068 0.3748 MDMin: 3 16:53:46 -991.558729 0.2747 MDMin: 4 16:53:47 -991.719234 0.2495 MDMin: 5 16:53:48 -991.778471 0.3218 MDMin: 6 16:53:49 -991.832524 0.1156 MDMin: 7 16:53:50 -991.877158 0.1048 MDMin: 8 16:53:50 -991.934402 0.1036 MDMin: 9 16:53:51 -991.998501 0.1947 MDMin: 10 16:53:52 -992.045331 0.3788 MDMin: 11 16:53:53 -992.082360 0.1245 MDMin: 12 16:53:54 -992.111286 0.1341 MDMin: 13 16:53:55 -992.150795 0.1439 MDMin: 14 16:53:55 -992.195635 0.2132 MDMin: 15 16:53:56 -992.227866 0.3665 MDMin: 16 16:53:57 -992.247080 0.1405 MDMin: 17 16:53:58 -992.269026 0.1279 MDMin: 18 16:53:59 -992.298284 0.1088 MDMin: 19 16:54:00 -992.329950 0.2278 MDMin: 20 16:54:01 -992.348532 0.2701 MDMin: 21 16:54:01 -992.357357 0.0908 MDMin: 22 16:54:01 -992.372836 0.0912 MDMin: 23 16:54:02 -992.394277 0.0902 MDMin: 24 16:54:03 -992.419570 0.1099 MDMin: 25 16:54:04 -992.442828 0.3553 MDMin: 26 16:54:05 -992.451929 0.2541 MDMin: 27 16:54:06 -992.456084 0.0812 MDMin: 28 16:54:07 -992.464640 0.0805 MDMin: 29 16:54:08 -992.476926 0.0849 MDMin: 30 16:54:09 -992.490776 0.2023 MDMin: 31 16:54:10 -992.501394 0.3553 MDMin: 32 16:54:11 -992.505626 0.0848 MDMin: 33 16:54:11 -992.511965 0.0817 MDMin: 34 16:54:12 -992.521728 0.0835 MDMin: 35 16:54:13 -992.533076 0.2027 MDMin: 36 16:54:14 -992.543762 0.4810 MDMin: 37 16:54:14 -992.547224 0.0949 MDMin: 38 16:54:15 -992.552344 0.0969 MDMin: 39 16:54:16 -992.559826 0.0993 MDMin: 40 16:54:17 -992.569248 0.2124 MDMin: 41 16:54:18 -992.576837 0.3646 MDMin: 42 16:54:19 -992.580078 0.0994 MDMin: 43 16:54:19 -992.585079 0.1016 MDMin: 44 16:54:20 -992.592738 0.1016 MDMin: 45 16:54:21 -992.602502 0.1786 MDMin: 46 16:54:22 -992.610362 0.3649 MDMin: 47 16:54:23 -992.612626 0.0909 MDMin: 48 16:54:24 -992.617786 0.0933 MDMin: 49 16:54:26 -992.624087 0.1465 MDMin: 50 16:54:26 -992.629475 0.1690 MDMin: 51 16:54:27 -992.633132 0.0835 MDMin: 52 16:54:28 -992.637163 0.0705 MDMin: 53 16:54:30 -992.642520 0.0792 MDMin: 54 16:54:31 -992.648245 0.1174 MDMin: 55 16:54:33 -992.652581 0.1118 MDMin: 56 16:54:34 -992.655610 0.0596 MDMin: 57 16:54:35 -992.659413 0.0575 MDMin: 58 16:54:36 -992.664315 0.0704 MDMin: 59 16:54:37 -992.669076 0.1094 MDMin: 60 16:54:38 -992.672366 0.0936 MDMin: 61 16:54:39 -992.674731 0.0540 MDMin: 62 16:54:41 -992.678014 0.0550 MDMin: 63 16:54:41 -992.681822 0.0771 MDMin: 64 16:54:42 -992.685526 0.1260 MDMin: 65 16:54:43 -992.687806 0.0864 MDMin: 66 16:54:44 -992.689801 0.0620 MDMin: 67 16:54:45 -992.692150 0.0630 MDMin: 68 16:54:46 -992.695064 0.0847 MDMin: 69 16:54:47 -992.697343 0.1188 MDMin: 70 16:54:48 -992.699268 0.0817 MDMin: 71 16:54:49 -992.700621 0.0609 MDMin: 72 16:54:49 -992.702488 0.0586 MDMin: 73 16:54:49 -992.704316 0.0816 MDMin: 74 16:54:50 -992.705816 0.1140 MDMin: 75 16:54:51 -992.707227 0.0781 MDMin: 76 16:54:52 -992.708332 0.0566 MDMin: 77 16:54:53 -992.709665 0.0802 MDMin: 78 16:54:54 -992.710764 0.1252 MDMin: 79 16:54:55 -992.712000 0.1508 MDMin: 80 16:54:56 -992.712922 0.0790 MDMin: 81 16:54:57 -992.713880 0.0743 MDMin: 82 16:54:58 -992.714884 0.1022 MDMin: 83 16:55:00 -992.715689 0.1612 MDMin: 84 16:55:01 -992.716742 0.1304 MDMin: 85 16:55:03 -992.717378 0.0755 MDMin: 86 16:55:04 -992.718102 0.0764 MDMin: 87 16:55:05 -992.719174 0.1197 MDMin: 88 16:55:06 -992.719637 0.1603 MDMin: 89 16:55:07 -992.720534 0.1021 MDMin: 90 16:55:08 -992.721395 0.0926 MDMin: 91 16:55:09 -992.722135 0.0959 MDMin: 92 16:55:11 -992.722777 0.1322 MDMin: 93 16:55:13 -992.723847 0.1425 MDMin: 94 16:55:14 -992.724735 0.1008 MDMin: 95 16:55:14 -992.725605 0.1015 MDMin: 96 16:55:14 -992.726028 0.1019 MDMin: 97 16:55:15 -992.727477 0.1396 MDMin: 98 16:55:16 -992.728703 0.1213 MDMin: 99 16:55:17 -992.729857 0.1014 MDMin: 100 16:55:18 -992.731378 0.1005 MDMin: 101 16:55:19 -992.733355 0.1110 MDMin: 102 16:55:20 -992.735413 0.1454 MDMin: 103 16:55:21 -992.737120 0.0993 MDMin: 104 16:55:22 -992.739005 0.0934 MDMin: 105 16:55:23 -992.741575 0.0914 MDMin: 106 16:55:24 -992.744748 0.1311 MDMin: 107 16:55:25 -992.747781 0.1344 MDMin: 108 16:55:26 -992.750428 0.1089 MDMin: 109 16:55:28 -992.753718 0.1132 MDMin: 110 16:55:29 -992.758123 0.1228 MDMin: 111 16:55:30 -992.763128 0.1396 MDMin: 112 16:55:31 -992.767552 0.1358 MDMin: 113 16:55:32 -992.771842 0.1330 MDMin: 114 16:55:34 -992.777395 0.1386 MDMin: 115 16:55:35 -992.784447 0.1416 MDMin: 116 16:55:36 -992.791779 0.1679 MDMin: 117 16:55:37 -992.798094 0.1358 MDMin: 118 16:55:37 -992.804790 0.1422 MDMin: 119 16:55:38 -992.813323 0.1244 MDMin: 120 16:55:40 -992.823344 0.1655 MDMin: 121 16:55:41 -992.832862 0.1688 MDMin: 122 16:55:41 -992.841178 0.1374 MDMin: 123 16:55:42 -992.850560 0.1271 MDMin: 124 16:55:44 -992.862079 0.1494 MDMin: 125 16:55:45 -992.874476 0.1801 MDMin: 126 16:55:46 -992.876630 0.1756 MDMin: 127 16:55:47 -992.878776 0.1151 MDMin: 128 16:55:48 -992.880810 0.1238 MDMin: 129 16:55:49 -992.883180 0.1593 MDMin: 130 16:55:50 -992.885714 0.1995 MDMin: 131 16:55:51 -992.888268 0.1439 MDMin: 132 16:55:52 -992.890943 0.1158 MDMin: 133 16:55:53 -992.894390 0.1288 MDMin: 134 16:55:53 -992.897655 0.1794 MDMin: 135 16:55:53 -992.900710 0.1655 MDMin: 136 16:55:54 -992.904591 0.1186 MDMin: 137 16:55:54 -992.909452 0.1141 MDMin: 138 16:55:55 -992.915821 0.1486 MDMin: 139 16:55:56 -992.922866 0.1700 MDMin: 140 16:55:56 -992.927135 0.1398 MDMin: 141 16:55:58 -992.933269 0.1214 MDMin: 142 16:55:58 -992.942655 0.1310 MDMin: 143 16:55:59 -992.953222 0.1494 MDMin: 144 16:56:00 -992.962218 0.1692 MDMin: 145 16:56:02 -992.973204 0.1529 MDMin: 146 16:56:03 -992.985085 0.1531 MDMin: 147 16:56:03 -992.997085 0.1662 MDMin: 148 16:56:04 -993.013892 0.1512 MDMin: 149 16:56:05 -993.027949 0.1727 MDMin: 150 16:56:05 -993.038107 0.1559 MDMin: 151 16:56:06 -993.053351 0.1545 MDMin: 152 16:56:08 -993.069593 0.1696 MDMin: 153 16:56:09 -993.075868 0.1633 MDMin: 154 16:56:10 -993.087377 0.1775 MDMin: 155 16:56:11 -993.098002 0.1934 MDMin: 156 16:56:12 -993.108873 0.2138 MDMin: 157 16:56:13 -993.119023 0.2369 MDMin: 158 16:56:14 -993.127388 0.2591 MDMin: 159 16:56:15 -993.134527 0.2787 MDMin: 160 16:56:16 -993.141531 0.2976 MDMin: 161 16:56:17 -993.147242 0.3043 MDMin: 162 16:56:17 -993.150473 0.2853 MDMin: 163 16:56:19 -993.156208 0.2534 MDMin: 164 16:56:19 -993.161489 0.2168 MDMin: 165 16:56:20 -993.166613 0.1793 MDMin: 166 16:56:21 -993.169720 0.1490 MDMin: 167 16:56:22 -993.172751 0.1500 MDMin: 168 16:56:23 -993.177113 0.1332 MDMin: 169 16:56:25 -993.179883 0.1420 MDMin: 170 16:56:26 -993.181726 0.1478 MDMin: 171 16:56:26 -993.185477 0.1623 MDMin: 172 16:56:28 -993.188179 0.1780 MDMin: 173 16:56:29 -993.190196 0.1950 MDMin: 174 16:56:29 -993.193535 0.2155 MDMin: 175 16:56:30 -993.194133 0.2386 MDMin: 176 16:56:31 -993.196832 0.2599 MDMin: 177 16:56:31 -993.199134 0.2776 MDMin: 178 16:56:32 -993.201156 0.2924 MDMin: 179 16:56:33 -993.203218 0.2933 MDMin: 180 16:56:34 -993.203374 0.2713 MDMin: 181 16:56:35 -993.206574 0.2395 MDMin: 182 16:56:35 -993.207933 0.2072 MDMin: 183 16:56:35 -993.210463 0.1774 MDMin: 184 16:56:36 -993.211459 0.1511 MDMin: 185 16:56:37 -993.212741 0.1618 MDMin: 186 16:56:39 -993.215037 0.1563 MDMin: 187 16:56:40 -993.216876 0.1638 MDMin: 188 16:56:41 -993.218231 0.1578 MDMin: 189 16:56:42 -993.219322 0.1629 MDMin: 190 16:56:43 -993.221316 0.1542 MDMin: 191 16:56:44 -993.222860 0.1582 MDMin: 192 16:56:45 -993.224237 0.1497 MDMin: 193 16:56:46 -993.225799 0.1517 MDMin: 194 16:56:46 -993.226913 0.1420 MDMin: 195 16:56:47 -993.228510 0.1443 MDMin: 196 16:56:48 -993.229557 0.1352 MDMin: 197 16:56:48 -993.231756 0.1361 MDMin: 198 16:56:49 -993.231902 0.1342 MDMin: 199 16:56:50 -993.234068 0.1477 MDMin: 200 16:56:50 -993.234296 0.1415 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 993.166691 Iterations: 16 Function evaluations: 32 Formation Energy: -2.603980764813741 Migration Energy: -0.37556290770987744 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:56:56 -1716.753164 1.2715 MDMin: 1 16:56:56 -1717.045344 0.8734 MDMin: 2 16:56:57 -1717.465020 0.3579 MDMin: 3 16:56:58 -1717.709223 0.2312 MDMin: 4 16:56:59 -1717.839704 0.3397 MDMin: 5 16:56:59 -1717.911085 0.2389 MDMin: 6 16:57:01 -1717.965834 0.1271 MDMin: 7 16:57:02 -1718.018966 0.1204 MDMin: 8 16:57:03 -1718.088080 0.1158 MDMin: 9 16:57:04 -1718.161278 0.1779 MDMin: 10 16:57:05 -1718.184439 0.4066 MDMin: 11 16:57:05 -1718.252110 0.1513 MDMin: 12 16:57:06 -1718.297832 0.1649 MDMin: 13 16:57:06 -1718.346738 0.1718 MDMin: 14 16:57:07 -1718.394119 0.1941 MDMin: 15 16:57:08 -1718.437950 0.2008 MDMin: 16 16:57:08 -1718.480286 0.1792 MDMin: 17 16:57:10 -1718.524429 0.2342 MDMin: 18 16:57:11 -1718.568160 0.2496 MDMin: 19 16:57:11 -1718.605311 0.2726 MDMin: 20 16:57:13 -1718.638437 0.1814 MDMin: 21 16:57:14 -1718.672347 0.2112 MDMin: 22 16:57:14 -1718.708367 0.2255 MDMin: 23 16:57:15 -1718.741541 0.2621 MDMin: 24 16:57:17 -1718.769741 0.2050 MDMin: 25 16:57:18 -1718.796600 0.1885 MDMin: 26 16:57:18 -1718.825376 0.1675 MDMin: 27 16:57:19 -1718.854471 0.2145 MDMin: 28 16:57:20 -1718.879900 0.1722 MDMin: 29 16:57:21 -1718.901794 0.1560 MDMin: 30 16:57:22 -1718.923685 0.1497 MDMin: 31 16:57:23 -1718.946952 0.1340 MDMin: 32 16:57:24 -1718.968408 0.1494 MDMin: 33 16:57:25 -1718.986222 0.1207 MDMin: 34 16:57:27 -1719.001756 0.1270 MDMin: 35 16:57:28 -1719.018405 0.1105 MDMin: 36 16:57:28 -1719.034493 0.1161 MDMin: 37 16:57:29 -1719.048493 0.1379 MDMin: 38 16:57:31 -1719.059082 0.0965 MDMin: 39 16:57:32 -1719.070067 0.1078 MDMin: 40 16:57:34 -1719.080988 0.0911 MDMin: 41 16:57:34 -1719.091445 0.1291 MDMin: 42 16:57:35 -1719.099093 0.0948 MDMin: 43 16:57:37 -1719.105954 0.0819 MDMin: 44 16:57:38 -1719.113195 0.0784 MDMin: 45 16:57:39 -1719.120614 0.1047 MDMin: 46 16:57:40 -1719.126589 0.1095 MDMin: 47 16:57:40 -1719.131120 0.0778 MDMin: 48 16:57:41 -1719.135796 0.0682 MDMin: 49 16:57:42 -1719.141016 0.0895 MDMin: 50 16:57:43 -1719.145829 0.1142 MDMin: 51 16:57:44 -1719.149360 0.0936 MDMin: 52 16:57:46 -1719.152441 0.0642 MDMin: 53 16:57:47 -1719.156081 0.0726 MDMin: 54 16:57:48 -1719.159953 0.1008 MDMin: 55 16:57:50 -1719.163234 0.1156 MDMin: 56 16:57:50 -1719.165555 0.0711 MDMin: 57 16:57:51 -1719.168163 0.0624 MDMin: 58 16:57:52 -1719.171216 0.0810 MDMin: 59 16:57:53 -1719.174345 0.1163 MDMin: 60 16:57:55 -1719.176602 0.0982 MDMin: 61 16:57:55 -1719.178579 0.0620 MDMin: 62 16:57:56 -1719.180911 0.0634 MDMin: 63 16:57:57 -1719.183750 0.0946 MDMin: 64 16:57:58 -1719.186265 0.1213 MDMin: 65 16:57:59 -1719.188115 0.0801 MDMin: 66 16:58:00 -1719.189916 0.0580 MDMin: 67 16:58:01 -1719.192286 0.0730 MDMin: 68 16:58:03 -1719.194836 0.1081 MDMin: 69 16:58:03 -1719.196966 0.1152 MDMin: 70 16:58:05 -1719.198538 0.0643 MDMin: 71 16:58:06 -1719.200407 0.0598 MDMin: 72 16:58:07 -1719.202789 0.0836 MDMin: 73 16:58:07 -1719.205122 0.1225 MDMin: 74 16:58:08 -1719.206934 0.0970 MDMin: 75 16:58:09 -1719.208356 0.0597 MDMin: 76 16:58:10 -1719.210382 0.0636 MDMin: 77 16:58:11 -1719.212555 0.0971 MDMin: 78 16:58:12 -1719.214811 0.1265 MDMin: 79 16:58:13 -1719.216199 0.0805 MDMin: 80 16:58:14 -1719.217766 0.0584 MDMin: 81 16:58:15 -1719.219708 0.0735 MDMin: 82 16:58:16 -1719.221822 0.1112 MDMin: 83 16:58:16 -1719.223719 0.1194 MDMin: 84 16:58:18 -1719.224922 0.0662 MDMin: 85 16:58:18 -1719.226499 0.0604 MDMin: 86 16:58:19 -1719.228471 0.0849 MDMin: 87 16:58:20 -1719.230316 0.1249 MDMin: 88 16:58:21 -1719.231851 0.1014 MDMin: 89 16:58:22 -1719.233079 0.0611 MDMin: 90 16:58:23 -1719.234496 0.0647 MDMin: 91 16:58:23 -1719.236498 0.0972 MDMin: 92 16:58:24 -1719.238038 0.1293 MDMin: 93 16:58:25 -1719.239248 0.0816 MDMin: 94 16:58:26 -1719.240438 0.0585 MDMin: 95 16:58:28 -1719.241761 0.0723 MDMin: 96 16:58:28 -1719.243564 0.1109 MDMin: 97 16:58:29 -1719.244894 0.1195 MDMin: 98 16:58:30 -1719.245762 0.0642 MDMin: 99 16:58:31 -1719.247018 0.0573 MDMin: 100 16:58:32 -1719.248406 0.0832 MDMin: 101 16:58:33 -1719.249702 0.1229 MDMin: 102 16:58:34 -1719.250798 0.0979 MDMin: 103 16:58:35 -1719.251737 0.0563 MDMin: 104 16:58:36 -1719.252894 0.0616 MDMin: 105 16:58:37 -1719.253931 0.0928 MDMin: 106 16:58:38 -1719.255220 0.1255 MDMin: 107 16:58:39 -1719.256084 0.0762 MDMin: 108 16:58:40 -1719.256980 0.0557 MDMin: 109 16:58:41 -1719.258125 0.0680 MDMin: 110 16:58:42 -1719.259220 0.1072 MDMin: 111 16:58:42 -1719.260018 0.1125 MDMin: 112 16:58:43 -1719.260741 0.0608 MDMin: 113 16:58:45 -1719.261619 0.0539 MDMin: 114 16:58:46 -1719.262714 0.0805 MDMin: 115 16:58:47 -1719.263792 0.1175 MDMin: 116 16:58:48 -1719.264491 0.0950 MDMin: 117 16:58:49 -1719.264934 0.0529 MDMin: 118 16:58:50 -1719.265773 0.0589 MDMin: 119 16:58:50 -1719.266774 0.0878 MDMin: 120 16:58:51 -1719.267676 0.1243 MDMin: 121 16:58:52 -1719.268284 0.0758 MDMin: 122 16:58:53 -1719.268900 0.0544 MDMin: 123 16:58:53 -1719.269695 0.0638 MDMin: 124 16:58:55 -1719.270584 0.1032 MDMin: 125 16:58:56 -1719.271297 0.1149 MDMin: 126 16:58:57 -1719.271579 0.0633 MDMin: 127 16:58:58 -1719.272193 0.0522 MDMin: 128 16:58:59 -1719.272968 0.0769 MDMin: 129 16:58:59 -1719.273759 0.1133 MDMin: 130 16:59:00 -1719.274341 0.1024 MDMin: 131 16:59:02 -1719.274817 0.0537 MDMin: 132 16:59:03 -1719.275422 0.0572 MDMin: 133 16:59:04 -1719.276166 0.0822 MDMin: 134 16:59:04 -1719.276869 0.1225 MDMin: 135 16:59:06 -1719.277365 0.0809 MDMin: 136 16:59:07 -1719.277839 0.0532 MDMin: 137 16:59:08 -1719.278454 0.0577 MDMin: 138 16:59:09 -1719.279168 0.0937 MDMin: 139 16:59:10 -1719.279782 0.1108 MDMin: 140 16:59:11 -1719.280243 0.0616 MDMin: 141 16:59:11 -1719.280750 0.0564 MDMin: 142 16:59:13 -1719.281389 0.0913 MDMin: 143 16:59:14 -1719.282025 0.1645 MDMin: 144 16:59:16 -1719.282544 0.1772 MDMin: 145 16:59:17 -1719.283036 0.1127 MDMin: 146 16:59:18 -1719.283574 0.1294 MDMin: 147 16:59:18 -1719.284150 0.2149 MDMin: 148 16:59:19 -1719.284592 0.3001 MDMin: 149 16:59:21 -1719.285268 0.1779 MDMin: 150 16:59:22 -1719.285810 0.1392 MDMin: 151 16:59:22 -1719.286370 0.1886 MDMin: 152 16:59:23 -1719.286787 0.2870 MDMin: 153 16:59:24 -1719.287413 0.2571 MDMin: 154 16:59:24 -1719.288185 0.1433 MDMin: 155 16:59:26 -1719.288783 0.1496 MDMin: 156 16:59:26 -1719.289284 0.2288 MDMin: 157 16:59:27 -1719.289625 0.2981 MDMin: 158 16:59:28 -1719.290733 0.1757 MDMin: 159 16:59:29 -1719.291476 0.1334 MDMin: 160 16:59:30 -1719.292093 0.1758 MDMin: 161 16:59:31 -1719.292257 0.2614 MDMin: 162 16:59:32 -1719.292952 0.2267 MDMin: 163 16:59:32 -1719.294198 0.1294 MDMin: 164 16:59:33 -1719.294961 0.1364 MDMin: 165 16:59:34 -1719.295380 0.2029 MDMin: 166 16:59:35 -1719.295645 0.2489 MDMin: 167 16:59:36 -1719.297538 0.1569 MDMin: 168 16:59:36 -1719.298664 0.1331 MDMin: 169 16:59:37 -1719.299396 0.1828 MDMin: 170 16:59:38 -1719.299534 0.2727 MDMin: 171 16:59:39 -1719.301016 0.2520 MDMin: 172 16:59:39 -1719.303068 0.1670 MDMin: 173 16:59:40 -1719.304235 0.1831 MDMin: 174 16:59:41 -1719.304784 0.2726 MDMin: 175 16:59:42 -1719.305009 0.3508 MDMin: 176 16:59:42 -1719.307965 0.2263 MDMin: 177 16:59:43 -1719.309810 0.1943 MDMin: 178 16:59:44 -1719.310860 0.2575 MDMin: 179 16:59:45 -1719.311102 0.3622 MDMin: 180 16:59:45 -1719.313465 0.3289 MDMin: 181 16:59:46 -1719.316541 0.2303 MDMin: 182 16:59:47 -1719.318246 0.2495 MDMin: 183 16:59:48 -1719.319037 0.3511 MDMin: 184 16:59:49 -1719.320127 0.4111 MDMin: 185 16:59:50 -1719.323984 0.2935 MDMin: 186 16:59:51 -1719.326456 0.2570 MDMin: 187 16:59:52 -1719.327989 0.3286 MDMin: 188 16:59:52 -1719.328846 0.4348 MDMin: 189 16:59:53 -1719.332077 0.3827 MDMin: 190 16:59:54 -1719.335659 0.2836 MDMin: 191 16:59:55 -1719.337989 0.3103 MDMin: 192 16:59:55 -1719.339492 0.4196 MDMin: 193 16:59:56 -1719.341761 0.4592 MDMin: 194 16:59:57 -1719.346272 0.3365 MDMin: 195 16:59:57 -1719.349559 0.3106 MDMin: 196 16:59:58 -1719.352105 0.3941 MDMin: 197 16:59:59 -1719.354404 0.4894 MDMin: 198 16:59:59 -1719.359019 0.4155 MDMin: 199 17:00:01 -1719.363607 0.3327 MDMin: 200 17:00:01 -1719.367391 0.3729 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1719.358731 Iterations: 16 Function evaluations: 32 Formation Energy: -5.75768453628757 Migration Energy: 0.3373480254342667 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:00:08 -2730.483145 1.2817 MDMin: 1 17:00:09 -2730.820073 0.8741 MDMin: 2 17:00:10 -2731.356606 0.3988 MDMin: 3 17:00:10 -2731.725708 0.2489 MDMin: 4 17:00:11 -2731.914785 0.4313 MDMin: 5 17:00:12 -2732.025135 0.3117 MDMin: 6 17:00:12 -2732.103186 0.1250 MDMin: 7 17:00:13 -2732.183067 0.1106 MDMin: 8 17:00:14 -2732.289058 0.0919 MDMin: 9 17:00:14 -2732.408073 0.1879 MDMin: 10 17:00:15 -2732.470090 0.5987 MDMin: 11 17:00:15 -2732.524042 0.1099 MDMin: 12 17:00:16 -2732.570483 0.1403 MDMin: 13 17:00:17 -2732.618538 0.2423 MDMin: 14 17:00:18 -2732.656623 0.2689 MDMin: 15 17:00:18 -2732.685235 0.1719 MDMin: 16 17:00:19 -2732.715186 0.1360 MDMin: 17 17:00:20 -2732.751940 0.2285 MDMin: 18 17:00:21 -2732.787781 0.3405 MDMin: 19 17:00:22 -2732.814800 0.3167 MDMin: 20 17:00:23 -2732.837014 0.1522 MDMin: 21 17:00:23 -2732.865260 0.1979 MDMin: 22 17:00:24 -2732.899695 0.2928 MDMin: 23 17:00:25 -2732.929098 0.4672 MDMin: 24 17:00:26 -2732.948431 0.1825 MDMin: 25 17:00:26 -2732.969950 0.1688 MDMin: 26 17:00:27 -2732.998822 0.2062 MDMin: 27 17:00:28 -2733.027947 0.3784 MDMin: 28 17:00:29 -2733.046535 0.2624 MDMin: 29 17:00:29 -2733.062510 0.1441 MDMin: 30 17:00:30 -2733.085481 0.1962 MDMin: 31 17:00:31 -2733.114053 0.3084 MDMin: 32 17:00:31 -2733.137359 0.4321 MDMin: 33 17:00:32 -2733.151602 0.1540 MDMin: 34 17:00:33 -2733.171537 0.1526 MDMin: 35 17:00:34 -2733.199920 0.2313 MDMin: 36 17:00:34 -2733.229089 0.4179 MDMin: 37 17:00:35 -2733.247181 0.2483 MDMin: 38 17:00:35 -2733.263646 0.1339 MDMin: 39 17:00:36 -2733.288879 0.1546 MDMin: 40 17:00:37 -2733.320963 0.2743 MDMin: 41 17:00:38 -2733.349531 0.3628 MDMin: 42 17:00:39 -2733.366349 0.1449 MDMin: 43 17:00:40 -2733.388538 0.1291 MDMin: 44 17:00:41 -2733.419053 0.1725 MDMin: 45 17:00:41 -2733.452063 0.2906 MDMin: 46 17:00:42 -2733.473719 0.2211 MDMin: 47 17:00:43 -2733.490592 0.1695 MDMin: 48 17:00:43 -2733.514793 0.1592 MDMin: 49 17:00:44 -2733.545582 0.2199 MDMin: 50 17:00:44 -2733.572705 0.3595 MDMin: 51 17:00:45 -2733.588033 0.2096 MDMin: 52 17:00:46 -2733.605647 0.1926 MDMin: 53 17:00:46 -2733.629712 0.2180 MDMin: 54 17:00:47 -2733.655698 0.2979 MDMin: 55 17:00:48 -2733.673795 0.2726 MDMin: 56 17:00:48 -2733.686856 0.1771 MDMin: 57 17:00:49 -2733.705317 0.1715 MDMin: 58 17:00:50 -2733.728412 0.1825 MDMin: 59 17:00:51 -2733.748647 0.2888 MDMin: 60 17:00:52 -2733.760237 0.1263 MDMin: 61 17:00:53 -2733.772723 0.1187 MDMin: 62 17:00:53 -2733.789892 0.1067 MDMin: 63 17:00:54 -2733.809099 0.1934 MDMin: 64 17:00:54 -2733.823129 0.1976 MDMin: 65 17:00:55 -2733.832473 0.0965 MDMin: 66 17:00:55 -2733.845377 0.1296 MDMin: 67 17:00:56 -2733.858957 0.1402 MDMin: 68 17:00:56 -2733.871286 0.2353 MDMin: 69 17:00:58 -2733.878707 0.1494 MDMin: 70 17:00:58 -2733.885096 0.1474 MDMin: 71 17:00:59 -2733.893897 0.1560 MDMin: 72 17:00:59 -2733.904273 0.1668 MDMin: 73 17:00:59 -2733.912501 0.2427 MDMin: 74 17:01:00 -2733.917174 0.1564 MDMin: 75 17:01:01 -2733.922996 0.1526 MDMin: 76 17:01:01 -2733.930778 0.1326 MDMin: 77 17:01:02 -2733.938586 0.2005 MDMin: 78 17:01:02 -2733.943356 0.1402 MDMin: 79 17:01:03 -2733.946928 0.1073 MDMin: 80 17:01:03 -2733.952145 0.0971 MDMin: 81 17:01:04 -2733.958808 0.1706 MDMin: 82 17:01:04 -2733.964551 0.3060 MDMin: 83 17:01:05 -2733.967568 0.1453 MDMin: 84 17:01:05 -2733.970972 0.1073 MDMin: 85 17:01:06 -2733.975732 0.1766 MDMin: 86 17:01:07 -2733.980802 0.3240 MDMin: 87 17:01:07 -2733.984064 0.2974 MDMin: 88 17:01:08 -2733.986346 0.0995 MDMin: 89 17:01:08 -2733.989841 0.1192 MDMin: 90 17:01:09 -2733.994508 0.2307 MDMin: 91 17:01:09 -2733.998670 0.4094 MDMin: 92 17:01:10 -2734.000741 0.1510 MDMin: 93 17:01:10 -2734.003241 0.1114 MDMin: 94 17:01:11 -2734.006876 0.1715 MDMin: 95 17:01:12 -2734.010893 0.3243 MDMin: 96 17:01:13 -2734.013501 0.2897 MDMin: 97 17:01:14 -2734.015289 0.0925 MDMin: 98 17:01:14 -2734.018160 0.1061 MDMin: 99 17:01:15 -2734.022139 0.2090 MDMin: 100 17:01:15 -2734.025911 0.3865 MDMin: 101 17:01:16 -2734.027799 0.1641 MDMin: 102 17:01:17 -2734.029943 0.1036 MDMin: 103 17:01:18 -2734.033195 0.1473 MDMin: 104 17:01:18 -2734.037100 0.2866 MDMin: 105 17:01:19 -2734.039959 0.3156 MDMin: 106 17:01:19 -2734.041728 0.0916 MDMin: 107 17:01:20 -2734.044598 0.0946 MDMin: 108 17:01:20 -2734.048770 0.1911 MDMin: 109 17:01:21 -2734.053082 0.3693 MDMin: 110 17:01:22 -2734.055403 0.2033 MDMin: 111 17:01:22 -2734.057629 0.0919 MDMin: 112 17:01:23 -2734.061214 0.1255 MDMin: 113 17:01:23 -2734.065987 0.2426 MDMin: 114 17:01:23 -2734.070106 0.3635 MDMin: 115 17:01:24 -2734.072329 0.1099 MDMin: 116 17:01:24 -2734.075616 0.1034 MDMin: 117 17:01:24 -2734.080483 0.1755 MDMin: 118 17:01:25 -2734.085796 0.3414 MDMin: 119 17:01:25 -2734.089016 0.2459 MDMin: 120 17:01:26 -2734.091606 0.0924 MDMin: 121 17:01:26 -2734.095828 0.1075 MDMin: 122 17:01:26 -2734.101671 0.2200 MDMin: 123 17:01:27 -2734.107128 0.3780 MDMin: 124 17:01:27 -2734.109935 0.1444 MDMin: 125 17:01:27 -2734.113459 0.1031 MDMin: 126 17:01:28 -2734.118702 0.1626 MDMin: 127 17:01:28 -2734.124696 0.3022 MDMin: 128 17:01:28 -2734.128758 0.2859 MDMin: 129 17:01:28 -2734.131509 0.0918 MDMin: 130 17:01:29 -2734.135864 0.1039 MDMin: 131 17:01:29 -2734.140785 0.2223 MDMin: 132 17:01:29 -2734.144113 0.2915 MDMin: 133 17:01:29 -2734.146379 0.2588 MDMin: 134 17:01:30 -2734.148376 0.1145 MDMin: 135 17:01:30 -2734.151234 0.1669 MDMin: 136 17:01:30 -2734.154847 0.2317 MDMin: 137 17:01:30 -2734.157962 0.3335 MDMin: 138 17:01:31 -2734.159963 0.1246 MDMin: 139 17:01:31 -2734.162574 0.1404 MDMin: 140 17:01:31 -2734.166141 0.1809 MDMin: 141 17:01:32 -2734.169749 0.3249 MDMin: 142 17:01:32 -2734.172051 0.2003 MDMin: 143 17:01:32 -2734.174148 0.1309 MDMin: 144 17:01:32 -2734.177098 0.1322 MDMin: 145 17:01:32 -2734.180619 0.2562 MDMin: 146 17:01:33 -2734.183412 0.2862 MDMin: 147 17:01:33 -2734.185169 0.1337 MDMin: 148 17:01:33 -2734.187526 0.1043 MDMin: 149 17:01:33 -2734.190680 0.1951 MDMin: 150 17:01:34 -2734.193741 0.2901 MDMin: 151 17:01:34 -2734.195609 0.1908 MDMin: 152 17:01:34 -2734.197422 0.0969 MDMin: 153 17:01:34 -2734.200002 0.1414 MDMin: 154 17:01:34 -2734.203064 0.2205 MDMin: 155 17:01:35 -2734.205464 0.2639 MDMin: 156 17:01:35 -2734.207043 0.0965 MDMin: 157 17:01:35 -2734.209238 0.1064 MDMin: 158 17:01:35 -2734.212212 0.1570 MDMin: 159 17:01:35 -2734.215110 0.2614 MDMin: 160 17:01:36 -2734.216893 0.1558 MDMin: 161 17:01:36 -2734.218712 0.1074 MDMin: 162 17:01:36 -2734.221318 0.1388 MDMin: 163 17:01:36 -2734.224400 0.2349 MDMin: 164 17:01:37 -2734.226790 0.2605 MDMin: 165 17:01:37 -2734.228438 0.1234 MDMin: 166 17:01:37 -2734.230775 0.1254 MDMin: 167 17:01:37 -2734.233944 0.2065 MDMin: 168 17:01:37 -2734.236995 0.3222 MDMin: 169 17:01:37 -2734.238872 0.1859 MDMin: 170 17:01:38 -2734.240911 0.1292 MDMin: 171 17:01:38 -2734.243833 0.1731 MDMin: 172 17:01:38 -2734.247217 0.2898 MDMin: 173 17:01:38 -2734.249766 0.2886 MDMin: 174 17:01:38 -2734.251637 0.1332 MDMin: 175 17:01:39 -2734.254336 0.1412 MDMin: 176 17:01:39 -2734.257961 0.2357 MDMin: 177 17:01:39 -2734.261370 0.3479 MDMin: 178 17:01:39 -2734.263479 0.1827 MDMin: 179 17:01:39 -2734.265919 0.1383 MDMin: 180 17:01:39 -2734.269381 0.1917 MDMin: 181 17:01:40 -2734.273269 0.3114 MDMin: 182 17:01:40 -2734.276115 0.2863 MDMin: 183 17:01:40 -2734.278366 0.1415 MDMin: 184 17:01:40 -2734.280951 0.1555 MDMin: 185 17:01:41 -2734.284522 0.2478 MDMin: 186 17:01:41 -2734.285806 0.3609 MDMin: 187 17:01:41 -2734.286692 0.1897 MDMin: 188 17:01:41 -2734.287365 0.1531 MDMin: 189 17:01:41 -2734.288138 0.2089 MDMin: 190 17:01:41 -2734.288850 0.3390 MDMin: 191 17:01:42 -2734.289514 0.2875 MDMin: 192 17:01:42 -2734.290101 0.1576 MDMin: 193 17:01:42 -2734.290734 0.1690 MDMin: 194 17:01:42 -2734.291446 0.2851 MDMin: 195 17:01:42 -2734.292044 0.3694 MDMin: 196 17:01:42 -2734.292594 0.1968 MDMin: 197 17:01:43 -2734.293111 0.1591 MDMin: 198 17:01:43 -2734.293744 0.2390 MDMin: 199 17:01:43 -2734.294348 0.3624 MDMin: 200 17:01:43 -2734.294850 0.2882 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2734.294848 Iterations: 15 Function evaluations: 30 Formation Energy: -10.608202409361184 Migration Energy: 0.32217272723210044 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, -0.37556290770987744, -2.603980764813741] [6, 0.3373480254342667, -5.75768453628757] [7, 0.32217272723210044, -10.608202409361184] [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: [-0.37556290770987744, 0.3373480254342667] Fitting Results: (array([ 1.31662129, -211.52302412]), 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: [0.3373480254342667, 0.32217272723210044] Fitting Results: (array([0.29636277, 8.85281491]), 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: [-0.37556290770987744, 0.3373480254342667, 0.32217272723210044] Fitting Results: (array([ 0.85924187, -147.5558532 ]), array([0.04037427]), 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: [-2.603980764813741, -5.75768453628757] Fitting Results: (array([-10.08969521, 935.71430582]), 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: [-5.75768453628757, -10.608202409361184] Fitting Results: (array([ -18.8579021 , 2829.64699355]), 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: [-2.603980764813741, -5.75768453628757, -10.608202409361184] Fitting Results: (array([ -14.02046107, 1485.45476954]), array([2.98198752]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.29636277123471544, 0.5628790995801295] Vacancy Formation Energy: [-18.857902098998196, 4.837441030918159] 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" 0.29636277123471544 "source-unit" "eV" "source-std-uncert-value" 0.5628790995801295 } "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" 2.8169555217027673 "source-unit" "angstrom" } "host-b" { "source-value" 2.8169555217027673 "source-unit" "angstrom" } "host-c" { "source-value" 2.8169555217027673 "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" -18.857902098998196 "source-unit" "eV" "source-std-uncert-value" 4.837441030918159 } "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" 2.8169555217027673 "source-unit" "angstrom" } "host-b" { "source-value" 2.8169555217027673 "source-unit" "angstrom" } "host-c" { "source-value" 2.8169555217027673 "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" -7.95331041725684 "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" 2.8169555217027673 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8169555217027673 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8169555217027673 "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" ] } } ]