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_BelandTammMu_2017_FeNiCr__MO_715003088863_000 bcc [2.86696694791317] 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 16:49:04 -995.616078 1.1536 MDMin: 1 16:49:05 -995.801432 0.7729 MDMin: 2 16:49:05 -996.108880 0.3195 MDMin: 3 16:49:06 -996.320952 0.4638 MDMin: 4 16:49:06 -996.513904 0.5838 MDMin: 5 16:49:06 -996.632741 0.5644 MDMin: 6 16:49:06 -996.699425 0.2654 MDMin: 7 16:49:06 -996.767265 0.2731 MDMin: 8 16:49:06 -996.836729 0.3545 MDMin: 9 16:49:07 -996.891222 0.6288 MDMin: 10 16:49:07 -996.918834 0.3151 MDMin: 11 16:49:07 -996.943255 0.2288 MDMin: 12 16:49:07 -996.973254 0.3199 MDMin: 13 16:49:08 -997.000283 0.5342 MDMin: 14 16:49:08 -997.017499 0.3921 MDMin: 15 16:49:08 -997.027046 0.1804 MDMin: 16 16:49:09 -997.042806 0.1808 MDMin: 17 16:49:10 -997.061078 0.2874 MDMin: 18 16:49:10 -997.080327 0.4351 MDMin: 19 16:49:11 -997.090749 0.1934 MDMin: 20 16:49:11 -997.104611 0.1845 MDMin: 21 16:49:12 -997.124517 0.2218 MDMin: 22 16:49:13 -997.151265 0.3585 MDMin: 23 16:49:14 -997.173065 0.3395 MDMin: 24 16:49:14 -997.191546 0.1609 MDMin: 25 16:49:15 -997.214298 0.1798 MDMin: 26 16:49:15 -997.245042 0.2544 MDMin: 27 16:49:16 -997.272559 0.3591 MDMin: 28 16:49:17 -997.291947 0.2258 MDMin: 29 16:49:17 -997.307953 0.1751 MDMin: 30 16:49:18 -997.329509 0.1803 MDMin: 31 16:49:19 -997.350974 0.2778 MDMin: 32 16:49:19 -997.370676 0.2986 MDMin: 33 16:49:20 -997.383534 0.2421 MDMin: 34 16:49:21 -997.398546 0.2251 MDMin: 35 16:49:21 -997.413038 0.2991 MDMin: 36 16:49:22 -997.428895 0.3966 MDMin: 37 16:49:23 -997.438601 0.3468 MDMin: 38 16:49:24 -997.447802 0.2264 MDMin: 39 16:49:25 -997.455921 0.2487 MDMin: 40 16:49:25 -997.466566 0.3368 MDMin: 41 16:49:26 -997.472977 0.3447 MDMin: 42 16:49:27 -997.479015 0.2012 MDMin: 43 16:49:28 -997.483874 0.2028 MDMin: 44 16:49:29 -997.491240 0.2773 MDMin: 45 16:49:29 -997.496420 0.3316 MDMin: 46 16:49:30 -997.501332 0.1861 MDMin: 47 16:49:31 -997.505299 0.1609 MDMin: 48 16:49:31 -997.512020 0.2092 MDMin: 49 16:49:32 -997.518735 0.2725 MDMin: 50 16:49:33 -997.524589 0.1857 MDMin: 51 16:49:33 -997.529552 0.1256 MDMin: 52 16:49:34 -997.536523 0.1447 MDMin: 53 16:49:35 -997.543878 0.2059 MDMin: 54 16:49:35 -997.550561 0.2131 MDMin: 55 16:49:36 -997.554321 0.1311 MDMin: 56 16:49:36 -997.559068 0.1212 MDMin: 57 16:49:37 -997.563602 0.1618 MDMin: 58 16:49:38 -997.569279 0.2181 MDMin: 59 16:49:38 -997.572679 0.1903 MDMin: 60 16:49:39 -997.576657 0.1374 MDMin: 61 16:49:40 -997.581158 0.1530 MDMin: 62 16:49:40 -997.583256 0.2161 MDMin: 63 16:49:41 -997.584258 0.2181 MDMin: 64 16:49:42 -997.584919 0.2321 MDMin: 65 16:49:43 -997.585429 0.1509 MDMin: 66 16:49:45 -997.586335 0.1621 MDMin: 67 16:49:45 -997.587157 0.2158 MDMin: 68 16:49:46 -997.587766 0.1678 MDMin: 69 16:49:46 -997.588430 0.1309 MDMin: 70 16:49:47 -997.589217 0.1699 MDMin: 71 16:49:48 -997.590149 0.1796 MDMin: 72 16:49:49 -997.591036 0.1803 MDMin: 73 16:49:49 -997.591704 0.1468 MDMin: 74 16:49:50 -997.592542 0.1027 MDMin: 75 16:49:51 -997.593592 0.1333 MDMin: 76 16:49:52 -997.594682 0.1685 MDMin: 77 16:49:53 -997.595693 0.1535 MDMin: 78 16:49:53 -997.596533 0.1233 MDMin: 79 16:49:54 -997.597609 0.1331 MDMin: 80 16:49:55 -997.598749 0.1671 MDMin: 81 16:49:56 -997.599889 0.2013 MDMin: 82 16:49:57 -997.600851 0.2078 MDMin: 83 16:49:58 -997.601688 0.2245 MDMin: 84 16:49:58 -997.602690 0.2217 MDMin: 85 16:49:59 -997.603621 0.1981 MDMin: 86 16:50:00 -997.604533 0.1929 MDMin: 87 16:50:01 -997.605135 0.1204 MDMin: 88 16:50:02 -997.605836 0.1104 MDMin: 89 16:50:03 -997.606630 0.1388 MDMin: 90 16:50:03 -997.607291 0.1639 MDMin: 91 16:50:04 -997.607914 0.1097 MDMin: 92 16:50:05 -997.608213 0.0873 MDMin: 93 16:50:05 -997.608948 0.1011 MDMin: 94 16:50:06 -997.609222 0.1348 MDMin: 95 16:50:07 -997.609793 0.1258 MDMin: 96 16:50:08 -997.610135 0.1030 MDMin: 97 16:50:08 -997.610417 0.0915 MDMin: 98 16:50:09 -997.610855 0.1067 MDMin: 99 16:50:10 -997.611057 0.1264 MDMin: 100 16:50:11 -997.611470 0.1259 MDMin: 101 16:50:12 -997.611611 0.1197 MDMin: 102 16:50:12 -997.611938 0.1234 MDMin: 103 16:50:13 -997.612136 0.1336 MDMin: 104 16:50:14 -997.612389 0.1420 MDMin: 105 16:50:14 -997.612644 0.1516 MDMin: 106 16:50:15 -997.612794 0.1469 MDMin: 107 16:50:15 -997.613064 0.1426 MDMin: 108 16:50:15 -997.613147 0.1429 MDMin: 109 16:50:16 -997.613432 0.1466 MDMin: 110 16:50:17 -997.613478 0.1472 MDMin: 111 16:50:17 -997.613753 0.1202 MDMin: 112 16:50:18 -997.613816 0.1072 MDMin: 113 16:50:18 -997.614054 0.1158 MDMin: 114 16:50:19 -997.614181 0.1260 MDMin: 115 16:50:20 -997.614368 0.1189 MDMin: 116 16:50:20 -997.614505 0.1044 MDMin: 117 16:50:21 -997.614643 0.1067 MDMin: 118 16:50:22 -997.614836 0.1201 MDMin: 119 16:50:23 -997.614943 0.1276 MDMin: 120 16:50:24 -997.615145 0.1121 MDMin: 121 16:50:25 -997.615185 0.1073 MDMin: 122 16:50:26 -997.615410 0.0996 MDMin: 123 16:50:26 -997.615501 0.0937 MDMin: 124 16:50:27 -997.615675 0.0897 MDMin: 125 16:50:27 -997.615822 0.0884 MDMin: 126 16:50:27 -997.615944 0.0857 MDMin: 127 16:50:28 -997.616134 0.0862 MDMin: 128 16:50:29 -997.616193 0.0972 MDMin: 129 16:50:29 -997.616425 0.1045 MDMin: 130 16:50:29 -997.616551 0.1072 MDMin: 131 16:50:30 -997.616700 0.1047 MDMin: 132 16:50:31 -997.616904 0.0957 MDMin: 133 16:50:32 -997.616989 0.1090 MDMin: 134 16:50:32 -997.617227 0.1084 MDMin: 135 16:50:33 -997.617396 0.1166 MDMin: 136 16:50:34 -997.617539 0.1217 MDMin: 137 16:50:34 -997.617790 0.1337 MDMin: 138 16:50:35 -997.617919 0.1497 MDMin: 139 16:50:36 -997.618171 0.1296 MDMin: 140 16:50:36 -997.618357 0.1119 MDMin: 141 16:50:37 -997.618562 0.1246 MDMin: 142 16:50:38 -997.618891 0.1455 MDMin: 143 16:50:38 -997.619052 0.1633 MDMin: 144 16:50:39 -997.619336 0.1863 MDMin: 145 16:50:40 -997.619401 0.2176 MDMin: 146 16:50:40 -997.619876 0.2514 MDMin: 147 16:50:41 -997.619922 0.2703 MDMin: 148 16:50:41 -997.620329 0.2620 MDMin: 149 16:50:42 -997.620570 0.2236 MDMin: 150 16:50:42 -997.620738 0.1701 MDMin: 151 16:50:43 -997.621111 0.1247 MDMin: 152 16:50:44 -997.621231 0.1087 MDMin: 153 16:50:44 -997.621465 0.1060 MDMin: 154 16:50:45 -997.621761 0.1035 MDMin: 155 16:50:46 -997.621776 0.1193 MDMin: 156 16:50:46 -997.622126 0.1401 MDMin: 157 16:50:47 -997.622288 0.1653 MDMin: 158 16:50:47 -997.622412 0.1885 MDMin: 159 16:50:47 -997.622692 0.2043 MDMin: 160 16:50:48 -997.622636 0.2042 MDMin: 161 16:50:49 -997.622941 0.1829 MDMin: 162 16:50:50 -997.623001 0.1525 MDMin: 163 16:50:50 -997.623134 0.1474 MDMin: 164 16:50:51 -997.623243 0.1580 MDMin: 165 16:50:52 -997.623314 0.1457 MDMin: 166 16:50:53 -997.623511 0.1456 MDMin: 167 16:50:53 -997.623500 0.1159 MDMin: 168 16:50:54 -997.623692 0.1002 MDMin: 169 16:50:54 -997.623631 0.1089 MDMin: 170 16:50:55 -997.623876 0.1339 MDMin: 171 16:50:55 -997.623802 0.1344 MDMin: 172 16:50:56 -997.624011 0.1162 MDMin: 173 16:50:57 -997.623899 0.1170 MDMin: 174 16:50:58 -997.624145 0.1278 MDMin: 175 16:50:58 -997.624057 0.1177 MDMin: 176 16:50:59 -997.624272 0.1026 MDMin: 177 16:50:59 -997.624167 0.0952 MDMin: 178 16:50:59 -997.624384 0.1038 MDMin: 179 16:51:00 -997.624292 0.1065 MDMin: 180 16:51:01 -997.624510 0.1023 MDMin: 181 16:51:02 -997.624399 0.1147 MDMin: 182 16:51:02 -997.624613 0.1289 MDMin: 183 16:51:03 -997.624503 0.1351 MDMin: 184 16:51:04 -997.624733 0.1290 MDMin: 185 16:51:04 -997.624620 0.1216 MDMin: 186 16:51:05 -997.624833 0.1208 MDMin: 187 16:51:05 -997.624709 0.1198 MDMin: 188 16:51:06 -997.624926 0.1181 MDMin: 189 16:51:07 -997.624807 0.1093 MDMin: 190 16:51:07 -997.625011 0.0918 MDMin: 191 16:51:08 -997.624902 0.0959 MDMin: 192 16:51:09 -997.625108 0.0989 MDMin: 193 16:51:10 -997.625015 0.0912 MDMin: 194 16:51:11 -997.625200 0.0863 MDMin: 195 16:51:12 -997.625108 0.1000 MDMin: 196 16:51:13 -997.625298 0.1159 MDMin: 197 16:51:13 -997.625225 0.1313 MDMin: 198 16:51:14 -997.625409 0.1423 MDMin: 199 16:51:14 -997.625338 0.1443 MDMin: 200 16:51:15 -997.625512 0.1337 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 997.622058 Iterations: 15 Function evaluations: 30 Formation Energy: -0.7181678993699734 Migration Energy: 0.22563498946408345 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:51:18 -1724.853452 0.9245 MDMin: 1 16:51:20 -1725.248375 0.7727 MDMin: 2 16:51:21 -1726.026302 0.5526 MDMin: 3 16:51:22 -1726.737857 0.4246 MDMin: 4 16:51:22 -1727.334948 0.3246 MDMin: 5 16:51:23 -1727.694681 0.5862 MDMin: 6 16:51:24 -1727.821851 0.5918 MDMin: 7 16:51:24 -1727.938965 0.2854 MDMin: 8 16:51:25 -1728.015284 0.2569 MDMin: 9 16:51:26 -1728.095919 0.3323 MDMin: 10 16:51:27 -1728.146140 0.4757 MDMin: 11 16:51:28 -1728.248995 0.2509 MDMin: 12 16:51:29 -1728.318731 0.2339 MDMin: 13 16:51:30 -1728.404640 0.2806 MDMin: 14 16:51:31 -1728.474242 0.4388 MDMin: 15 16:51:31 -1728.555529 0.3360 MDMin: 16 16:51:32 -1728.622661 0.2155 MDMin: 17 16:51:33 -1728.681187 0.2017 MDMin: 18 16:51:34 -1728.722654 0.3991 MDMin: 19 16:51:35 -1728.748397 0.3771 MDMin: 20 16:51:36 -1728.780785 0.2423 MDMin: 21 16:51:36 -1728.802381 0.2813 MDMin: 22 16:51:37 -1728.824201 0.2217 MDMin: 23 16:51:38 -1728.834634 0.3365 MDMin: 24 16:51:39 -1728.857633 0.1774 MDMin: 25 16:51:40 -1728.868855 0.1744 MDMin: 26 16:51:40 -1728.883050 0.1579 MDMin: 27 16:51:41 -1728.891819 0.2395 MDMin: 28 16:51:42 -1728.904255 0.1532 MDMin: 29 16:51:43 -1728.911957 0.1369 MDMin: 30 16:51:43 -1728.920841 0.1457 MDMin: 31 16:51:44 -1728.930991 0.1370 MDMin: 32 16:51:45 -1728.938951 0.1848 MDMin: 33 16:51:45 -1728.947941 0.0942 MDMin: 34 16:51:46 -1728.954745 0.0912 MDMin: 35 16:51:47 -1728.964999 0.0945 MDMin: 36 16:51:47 -1728.975644 0.1611 MDMin: 37 16:51:48 -1728.984223 0.1474 MDMin: 38 16:51:48 -1728.990923 0.0857 MDMin: 39 16:51:49 -1728.999740 0.0905 MDMin: 40 16:51:50 -1729.010894 0.1447 MDMin: 41 16:51:50 -1729.020284 0.2200 MDMin: 42 16:51:50 -1729.025609 0.1276 MDMin: 43 16:51:51 -1729.030958 0.1079 MDMin: 44 16:51:52 -1729.037446 0.1269 MDMin: 45 16:51:53 -1729.043981 0.2069 MDMin: 46 16:51:53 -1729.048674 0.2230 MDMin: 47 16:51:54 -1729.051723 0.1590 MDMin: 48 16:51:55 -1729.055794 0.1642 MDMin: 49 16:51:56 -1729.060247 0.1844 MDMin: 50 16:51:56 -1729.064780 0.2747 MDMin: 51 16:51:57 -1729.067439 0.1819 MDMin: 52 16:51:58 -1729.070301 0.1267 MDMin: 53 16:51:59 -1729.073716 0.1497 MDMin: 54 16:51:59 -1729.077983 0.2377 MDMin: 55 16:52:00 -1729.081576 0.2704 MDMin: 56 16:52:01 -1729.084361 0.1617 MDMin: 57 16:52:01 -1729.087582 0.1467 MDMin: 58 16:52:02 -1729.091640 0.2042 MDMin: 59 16:52:03 -1729.092686 0.2794 MDMin: 60 16:52:04 -1729.093158 0.2104 MDMin: 61 16:52:04 -1729.093862 0.1614 MDMin: 62 16:52:05 -1729.094477 0.1647 MDMin: 63 16:52:05 -1729.095296 0.2380 MDMin: 64 16:52:06 -1729.096058 0.2158 MDMin: 65 16:52:07 -1729.096479 0.1164 MDMin: 66 16:52:08 -1729.097293 0.1158 MDMin: 67 16:52:08 -1729.098102 0.1736 MDMin: 68 16:52:09 -1729.099365 0.2223 MDMin: 69 16:52:09 -1729.099941 0.1205 MDMin: 70 16:52:10 -1729.100932 0.1229 MDMin: 71 16:52:10 -1729.102318 0.1383 MDMin: 72 16:52:11 -1729.103964 0.2008 MDMin: 73 16:52:12 -1729.105488 0.1503 MDMin: 74 16:52:12 -1729.106359 0.1035 MDMin: 75 16:52:13 -1729.108194 0.1009 MDMin: 76 16:52:14 -1729.110017 0.1418 MDMin: 77 16:52:15 -1729.112210 0.1748 MDMin: 78 16:52:16 -1729.113081 0.1159 MDMin: 79 16:52:16 -1729.114778 0.1138 MDMin: 80 16:52:17 -1729.116223 0.1040 MDMin: 81 16:52:18 -1729.118855 0.1620 MDMin: 82 16:52:18 -1729.120013 0.1274 MDMin: 83 16:52:19 -1729.121676 0.1146 MDMin: 84 16:52:20 -1729.123482 0.1092 MDMin: 85 16:52:20 -1729.126247 0.1226 MDMin: 86 16:52:21 -1729.129418 0.1677 MDMin: 87 16:52:22 -1729.131020 0.1184 MDMin: 88 16:52:23 -1729.133485 0.1142 MDMin: 89 16:52:23 -1729.135736 0.0985 MDMin: 90 16:52:24 -1729.139135 0.1413 MDMin: 91 16:52:25 -1729.140425 0.1168 MDMin: 92 16:52:25 -1729.142139 0.0670 MDMin: 93 16:52:26 -1729.143083 0.0685 MDMin: 94 16:52:27 -1729.145056 0.1064 MDMin: 95 16:52:28 -1729.146371 0.1418 MDMin: 96 16:52:28 -1729.147320 0.0841 MDMin: 97 16:52:29 -1729.147983 0.0820 MDMin: 98 16:52:29 -1729.148787 0.0851 MDMin: 99 16:52:30 -1729.149977 0.1234 MDMin: 100 16:52:31 -1729.150640 0.1168 MDMin: 101 16:52:32 -1729.151501 0.0799 MDMin: 102 16:52:33 -1729.151583 0.0772 MDMin: 103 16:52:33 -1729.152759 0.0904 MDMin: 104 16:52:34 -1729.153129 0.1189 MDMin: 105 16:52:35 -1729.154167 0.0627 MDMin: 106 16:52:36 -1729.153889 0.0702 MDMin: 107 16:52:36 -1729.154955 0.0684 MDMin: 108 16:52:37 -1729.155078 0.0966 MDMin: 109 16:52:38 -1729.156182 0.0769 MDMin: 110 16:52:38 -1729.155921 0.0720 MDMin: 111 16:52:39 -1729.156659 0.0774 MDMin: 112 16:52:40 -1729.156504 0.0839 MDMin: 113 16:52:40 -1729.157533 0.0932 MDMin: 114 16:52:41 -1729.157397 0.0913 MDMin: 115 16:52:42 -1729.157933 0.0922 MDMin: 116 16:52:43 -1729.157617 0.0900 MDMin: 117 16:52:43 -1729.158368 0.0887 MDMin: 118 16:52:44 -1729.158260 0.0885 MDMin: 119 16:52:45 -1729.158853 0.0723 MDMin: 120 16:52:46 -1729.158387 0.0789 MDMin: 121 16:52:46 -1729.158997 0.0933 MDMin: 122 16:52:47 -1729.158694 0.1115 MDMin: 123 16:52:48 -1729.159437 0.1297 MDMin: 124 16:52:48 -1729.158929 0.1479 MDMin: 125 16:52:49 -1729.159517 0.1643 MDMin: 126 16:52:50 -1729.159001 0.1671 MDMin: 127 16:52:51 -1729.159790 0.1508 MDMin: 128 16:52:52 -1729.159311 0.1567 MDMin: 129 16:52:53 -1729.159957 0.1696 MDMin: 130 16:52:54 -1729.159285 0.1774 MDMin: 131 16:52:55 -1729.160093 0.1733 MDMin: 132 16:52:55 -1729.159512 0.1581 MDMin: 133 16:52:56 -1729.160290 0.1410 MDMin: 134 16:52:56 -1729.159738 0.1249 MDMin: 135 16:52:57 -1729.160182 0.1251 MDMin: 136 16:52:58 -1729.160139 0.1229 MDMin: 137 16:52:58 -1729.160336 0.1031 MDMin: 138 16:52:59 -1729.160433 0.1128 MDMin: 139 16:53:00 -1729.160272 0.1240 MDMin: 140 16:53:00 -1729.160782 0.1348 MDMin: 141 16:53:01 -1729.160463 0.1420 MDMin: 142 16:53:02 -1729.161166 0.1449 MDMin: 143 16:53:02 -1729.160448 0.1449 MDMin: 144 16:53:03 -1729.161331 0.1455 MDMin: 145 16:53:04 -1729.160852 0.1387 MDMin: 146 16:53:05 -1729.161454 0.1290 MDMin: 147 16:53:06 -1729.161255 0.1161 MDMin: 148 16:53:06 -1729.161368 0.1011 MDMin: 149 16:53:07 -1729.161683 0.1022 MDMin: 150 16:53:07 -1729.161588 0.0985 MDMin: 151 16:53:08 -1729.162060 0.0913 MDMin: 152 16:53:09 -1729.161584 0.0793 MDMin: 153 16:53:09 -1729.162230 0.0851 MDMin: 154 16:53:10 -1729.161789 0.0933 MDMin: 155 16:53:10 -1729.162404 0.0866 MDMin: 156 16:53:11 -1729.161866 0.0924 MDMin: 157 16:53:12 -1729.162395 0.0976 MDMin: 158 16:53:12 -1729.162069 0.1006 MDMin: 159 16:53:13 -1729.162536 0.1009 MDMin: 160 16:53:14 -1729.162155 0.0987 MDMin: 161 16:53:14 -1729.162556 0.0939 MDMin: 162 16:53:15 -1729.162128 0.0994 MDMin: 163 16:53:15 -1729.162650 0.1083 MDMin: 164 16:53:15 -1729.162142 0.1154 MDMin: 165 16:53:16 -1729.162669 0.1199 MDMin: 166 16:53:17 -1729.162011 0.1230 MDMin: 167 16:53:17 -1729.162668 0.1199 MDMin: 168 16:53:18 -1729.161953 0.1099 MDMin: 169 16:53:18 -1729.162513 0.1018 MDMin: 170 16:53:19 -1729.161994 0.1151 MDMin: 171 16:53:20 -1729.162281 0.1281 MDMin: 172 16:53:20 -1729.162038 0.1371 MDMin: 173 16:53:21 -1729.162076 0.1382 MDMin: 174 16:53:21 -1729.161956 0.1271 MDMin: 175 16:53:21 -1729.161846 0.1155 MDMin: 176 16:53:22 -1729.161899 0.1222 MDMin: 177 16:53:23 -1729.161663 0.1235 MDMin: 178 16:53:23 -1729.161753 0.1183 MDMin: 179 16:53:24 -1729.161395 0.1327 MDMin: 180 16:53:24 -1729.161614 0.1460 MDMin: 181 16:53:25 -1729.161206 0.1518 MDMin: 182 16:53:26 -1729.161452 0.1439 MDMin: 183 16:53:26 -1729.160931 0.1191 MDMin: 184 16:53:27 -1729.161271 0.0892 MDMin: 185 16:53:28 -1729.160747 0.0847 MDMin: 186 16:53:28 -1729.161099 0.0788 MDMin: 187 16:53:29 -1729.160451 0.0723 MDMin: 188 16:53:30 -1729.160864 0.0659 MDMin: 189 16:53:31 -1729.160231 0.0606 MDMin: 190 16:53:31 -1729.160684 0.0566 MDMin: 191 16:53:32 -1729.159886 0.0548 MDMin: 192 16:53:33 -1729.160432 0.0498 MDMin: 193 16:53:34 -1729.159808 0.0531 MDMin: 194 16:53:34 -1729.160103 0.0506 MDMin: 195 16:53:35 -1729.159548 0.0529 MDMin: 196 16:53:36 -1729.159802 0.0510 MDMin: 197 16:53:36 -1729.159400 0.0521 MDMin: 198 16:53:37 -1729.159557 0.0506 MDMin: 199 16:53:38 -1729.159149 0.0531 MDMin: 200 16:53:39 -1729.159226 0.0593 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1729.158419 Iterations: 16 Function evaluations: 32 Formation Energy: -3.8379417735582138 Migration Energy: 0.6346444951668673 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:53:46 -2743.300147 0.9101 MDMin: 1 16:53:46 -2743.838058 0.7810 MDMin: 2 16:53:47 -2744.961897 0.5748 MDMin: 3 16:53:48 -2746.077781 0.5072 MDMin: 4 16:53:49 -2746.926433 0.4688 MDMin: 5 16:53:49 -2746.929812 1.2503 MDMin: 6 16:53:50 -2747.441341 0.3296 MDMin: 7 16:53:51 -2747.562862 0.4184 MDMin: 8 16:53:52 -2747.624635 0.5551 MDMin: 9 16:53:52 -2747.751131 0.2704 MDMin: 10 16:53:53 -2747.823150 0.2589 MDMin: 11 16:53:54 -2747.896380 0.3568 MDMin: 12 16:53:55 -2747.941290 0.5535 MDMin: 13 16:53:56 -2748.038122 0.3472 MDMin: 14 16:53:57 -2748.104431 0.2047 MDMin: 15 16:53:57 -2748.167391 0.2540 MDMin: 16 16:53:58 -2748.214842 0.4336 MDMin: 17 16:53:59 -2748.265013 0.4555 MDMin: 18 16:54:00 -2748.346022 0.1680 MDMin: 19 16:54:00 -2748.400255 0.1736 MDMin: 20 16:54:01 -2748.460800 0.2829 MDMin: 21 16:54:02 -2748.487997 0.4900 MDMin: 22 16:54:03 -2748.575269 0.2210 MDMin: 23 16:54:04 -2748.620406 0.1602 MDMin: 24 16:54:05 -2748.673861 0.1898 MDMin: 25 16:54:06 -2748.719366 0.3394 MDMin: 26 16:54:06 -2748.759727 0.3409 MDMin: 27 16:54:07 -2748.811304 0.1483 MDMin: 28 16:54:08 -2748.850357 0.1223 MDMin: 29 16:54:09 -2748.893463 0.2031 MDMin: 30 16:54:10 -2748.919015 0.3757 MDMin: 31 16:54:11 -2748.955443 0.1536 MDMin: 32 16:54:11 -2748.976299 0.1533 MDMin: 33 16:54:12 -2749.004459 0.1953 MDMin: 34 16:54:13 -2749.030532 0.3814 MDMin: 35 16:54:13 -2749.047913 0.3166 MDMin: 36 16:54:14 -2749.060514 0.1644 MDMin: 37 16:54:15 -2749.072657 0.1591 MDMin: 38 16:54:16 -2749.087725 0.2542 MDMin: 39 16:54:17 -2749.101187 0.4459 MDMin: 40 16:54:18 -2749.108028 0.1512 MDMin: 41 16:54:19 -2749.114792 0.1286 MDMin: 42 16:54:19 -2749.125836 0.1896 MDMin: 43 16:54:20 -2749.139302 0.3492 MDMin: 44 16:54:21 -2749.147834 0.3158 MDMin: 45 16:54:21 -2749.154794 0.2002 MDMin: 46 16:54:23 -2749.164491 0.2034 MDMin: 47 16:54:23 -2749.177872 0.2419 MDMin: 48 16:54:24 -2749.188297 0.3915 MDMin: 49 16:54:25 -2749.195393 0.2095 MDMin: 50 16:54:26 -2749.203162 0.2041 MDMin: 51 16:54:27 -2749.214935 0.1886 MDMin: 52 16:54:28 -2749.230728 0.3124 MDMin: 53 16:54:28 -2749.246233 0.3329 MDMin: 54 16:54:29 -2749.260396 0.2257 MDMin: 55 16:54:30 -2749.282935 0.2315 MDMin: 56 16:54:31 -2749.315177 0.2563 MDMin: 57 16:54:31 -2749.334812 0.3854 MDMin: 58 16:54:32 -2749.348297 0.2448 MDMin: 59 16:54:33 -2749.360825 0.2221 MDMin: 60 16:54:34 -2749.376309 0.2377 MDMin: 61 16:54:35 -2749.392412 0.3291 MDMin: 62 16:54:36 -2749.404265 0.2966 MDMin: 63 16:54:36 -2749.413453 0.2238 MDMin: 64 16:54:37 -2749.425866 0.1949 MDMin: 65 16:54:37 -2749.441642 0.2543 MDMin: 66 16:54:38 -2749.455982 0.3197 MDMin: 67 16:54:38 -2749.466030 0.1730 MDMin: 68 16:54:39 -2749.478597 0.1441 MDMin: 69 16:54:40 -2749.496614 0.2042 MDMin: 70 16:54:40 -2749.517804 0.3012 MDMin: 71 16:54:41 -2749.535935 0.2604 MDMin: 72 16:54:41 -2749.553823 0.2144 MDMin: 73 16:54:42 -2749.579808 0.2138 MDMin: 74 16:54:42 -2749.612220 0.2547 MDMin: 75 16:54:43 -2749.634882 0.2810 MDMin: 76 16:54:44 -2749.647121 0.1420 MDMin: 77 16:54:45 -2749.661763 0.1478 MDMin: 78 16:54:46 -2749.677703 0.1983 MDMin: 79 16:54:46 -2749.689181 0.2873 MDMin: 80 16:54:47 -2749.694998 0.1935 MDMin: 81 16:54:48 -2749.701052 0.2177 MDMin: 82 16:54:49 -2749.708144 0.2095 MDMin: 83 16:54:50 -2749.714494 0.2616 MDMin: 84 16:54:51 -2749.718417 0.2313 MDMin: 85 16:54:52 -2749.721201 0.1907 MDMin: 86 16:54:52 -2749.724829 0.1776 MDMin: 87 16:54:53 -2749.729067 0.2041 MDMin: 88 16:54:54 -2749.732651 0.2485 MDMin: 89 16:54:54 -2749.734737 0.2027 MDMin: 90 16:54:55 -2749.736769 0.1787 MDMin: 91 16:54:56 -2749.740325 0.1973 MDMin: 92 16:54:57 -2749.741824 0.2374 MDMin: 93 16:54:58 -2749.743618 0.1746 MDMin: 94 16:54:58 -2749.744937 0.1492 MDMin: 95 16:54:59 -2749.746379 0.1241 MDMin: 96 16:55:00 -2749.747043 0.1827 MDMin: 97 16:55:01 -2749.748363 0.1947 MDMin: 98 16:55:01 -2749.749048 0.0976 MDMin: 99 16:55:02 -2749.749321 0.0939 MDMin: 100 16:55:03 -2749.750302 0.1340 MDMin: 101 16:55:04 -2749.750546 0.1955 MDMin: 102 16:55:04 -2749.751451 0.1371 MDMin: 103 16:55:05 -2749.751313 0.0988 MDMin: 104 16:55:06 -2749.752031 0.1108 MDMin: 105 16:55:07 -2749.751910 0.1625 MDMin: 106 16:55:07 -2749.752846 0.1679 MDMin: 107 16:55:08 -2749.752520 0.1521 MDMin: 108 16:55:09 -2749.753004 0.1656 MDMin: 109 16:55:10 -2749.752868 0.1635 MDMin: 110 16:55:11 -2749.753122 0.1655 MDMin: 111 16:55:11 -2749.753446 0.1362 MDMin: 112 16:55:12 -2749.753133 0.1046 MDMin: 113 16:55:12 -2749.753505 0.1078 MDMin: 114 16:55:13 -2749.752807 0.1423 MDMin: 115 16:55:14 -2749.753316 0.1582 MDMin: 116 16:55:15 -2749.753017 0.1283 MDMin: 117 16:55:16 -2749.752924 0.1381 MDMin: 118 16:55:17 -2749.752814 0.1469 MDMin: 119 16:55:17 -2749.752367 0.1562 MDMin: 120 16:55:18 -2749.752690 0.1551 MDMin: 121 16:55:19 -2749.751899 0.1460 MDMin: 122 16:55:20 -2749.752088 0.1433 MDMin: 123 16:55:20 -2749.751483 0.1427 MDMin: 124 16:55:21 -2749.751442 0.1589 MDMin: 125 16:55:21 -2749.751184 0.1540 MDMin: 126 16:55:22 -2749.750829 0.1545 MDMin: 127 16:55:22 -2749.750624 0.1445 MDMin: 128 16:55:23 -2749.750065 0.1507 MDMin: 129 16:55:23 -2749.750162 0.1389 MDMin: 130 16:55:24 -2749.749432 0.1150 MDMin: 131 16:55:25 -2749.749543 0.1116 MDMin: 132 16:55:26 -2749.748584 0.1284 MDMin: 133 16:55:26 -2749.748758 0.1303 MDMin: 134 16:55:27 -2749.747877 0.1188 MDMin: 135 16:55:28 -2749.748005 0.1001 MDMin: 136 16:55:29 -2749.747173 0.1039 MDMin: 137 16:55:30 -2749.747129 0.1168 MDMin: 138 16:55:31 -2749.746481 0.1207 MDMin: 139 16:55:32 -2749.746389 0.1042 MDMin: 140 16:55:33 -2749.745747 0.1009 MDMin: 141 16:55:33 -2749.745496 0.1105 MDMin: 142 16:55:34 -2749.744937 0.1239 MDMin: 143 16:55:34 -2749.744709 0.1137 MDMin: 144 16:55:35 -2749.744223 0.1013 MDMin: 145 16:55:36 -2749.743851 0.1005 MDMin: 146 16:55:37 -2749.743366 0.1123 MDMin: 147 16:55:37 -2749.743013 0.1104 MDMin: 148 16:55:38 -2749.742630 0.0990 MDMin: 149 16:55:39 -2749.742185 0.0921 MDMin: 150 16:55:39 -2749.741763 0.1009 MDMin: 151 16:55:40 -2749.741314 0.1049 MDMin: 152 16:55:40 -2749.740999 0.0980 MDMin: 153 16:55:41 -2749.740526 0.0858 MDMin: 154 16:55:41 -2749.740151 0.0973 MDMin: 155 16:55:42 -2749.739641 0.1094 MDMin: 156 16:55:43 -2749.739324 0.1171 MDMin: 157 16:55:44 -2749.738861 0.1172 MDMin: 158 16:55:44 -2749.738520 0.1184 MDMin: 159 16:55:45 -2749.738032 0.1225 MDMin: 160 16:55:46 -2749.737694 0.1291 MDMin: 161 16:55:47 -2749.737293 0.1412 MDMin: 162 16:55:48 -2749.736943 0.1529 MDMin: 163 16:55:48 -2749.736550 0.1550 MDMin: 164 16:55:49 -2749.736144 0.1498 MDMin: 165 16:55:50 -2749.735864 0.1423 MDMin: 166 16:55:50 -2749.735434 0.1579 MDMin: 167 16:55:51 -2749.735226 0.1652 MDMin: 168 16:55:52 -2749.734684 0.1663 MDMin: 169 16:55:53 -2749.734626 0.1504 MDMin: 170 16:55:53 -2749.734014 0.1300 MDMin: 171 16:55:54 -2749.734053 0.1383 MDMin: 172 16:55:55 -2749.733440 0.1430 MDMin: 173 16:55:55 -2749.733386 0.1425 MDMin: 174 16:55:56 -2749.733138 0.1324 MDMin: 175 16:55:57 -2749.732841 0.1200 MDMin: 176 16:55:58 -2749.732881 0.1329 MDMin: 177 16:55:58 -2749.732338 0.1363 MDMin: 178 16:55:59 -2749.732416 0.1269 MDMin: 179 16:55:59 -2749.732346 0.1051 MDMin: 180 16:55:59 -2749.732011 0.0811 MDMin: 181 16:56:00 -2749.732083 0.0693 MDMin: 182 16:56:00 -2749.732058 0.0783 MDMin: 183 16:56:01 -2749.731767 0.0726 MDMin: 184 16:56:01 -2749.731864 0.0695 MDMin: 185 16:56:02 -2749.731918 0.0763 MDMin: 186 16:56:03 -2749.731811 0.0842 MDMin: 187 16:56:03 -2749.731765 0.0912 MDMin: 188 16:56:04 -2749.731873 0.0980 MDMin: 189 16:56:05 -2749.731964 0.1053 MDMin: 190 16:56:06 -2749.731986 0.1097 MDMin: 191 16:56:07 -2749.731917 0.1102 MDMin: 192 16:56:08 -2749.732038 0.1093 MDMin: 193 16:56:08 -2749.732157 0.1027 MDMin: 194 16:56:09 -2749.732282 0.1162 MDMin: 195 16:56:10 -2749.732389 0.1291 MDMin: 196 16:56:11 -2749.732482 0.1394 MDMin: 197 16:56:12 -2749.732601 0.1499 MDMin: 198 16:56:12 -2749.732741 0.1553 MDMin: 199 16:56:13 -2749.732715 0.1545 MDMin: 200 16:56:14 -2749.732880 0.1468 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2749.728225 Iterations: 17 Function evaluations: 34 Formation Energy: -6.599217852580296 Migration Energy: -0.021678711986623966 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.22563498946408345, -0.7181678993699734] [6, 0.6346444951668673, -3.8379417735582138] [7, -0.021678711986623966, -6.599217852580296] [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: [0.22563498946408345, 0.6346444951668673] Fitting Results: (array([ 1.19647074, -121.35446873]), 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: [0.6346444951668673, -0.021678711986623966] Fitting Results: (array([ -1.13794495, 382.87932104]), 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: [0.22563498946408345, 0.6346444951668673, -0.021678711986623966] Fitting Results: (array([ 0.14995785, 25.00644431]), array([0.21136868]), 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: [-0.7181678993699734, -3.8379417735582138] Fitting Results: (array([ -8.12334545, 925.64719344]), 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: [-3.8379417735582138, -6.599217852580296] Fitting Results: (array([ -11.29556142, 1610.84584364]), 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: [-0.7181678993699734, -3.8379417735582138, -6.599217852580296] Fitting Results: (array([ -9.54544216, 1124.5356894 ]), array([0.39031006]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [-1.1379449540744515, 1.287902806460155] Vacancy Formation Energy: [-11.295561420050921, 1.7501192551888867] 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" -1.1379449540744515 "source-unit" "eV" "source-std-uncert-value" 1.287902806460155 } "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" 2.86696694791317 "source-unit" "angstrom" } "host-b" { "source-value" 2.86696694791317 "source-unit" "angstrom" } "host-c" { "source-value" 2.86696694791317 "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" -11.295561420050921 "source-unit" "eV" "source-std-uncert-value" 1.7501192551888867 } "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" 2.86696694791317 "source-unit" "angstrom" } "host-b" { "source-value" 2.86696694791317 "source-unit" "angstrom" } "host-c" { "source-value" 2.86696694791317 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.009072492867823 "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" 2.86696694791317 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86696694791317 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86696694791317 "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" ] } } ]