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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 bcc [2.866965785622597] 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 16:53:21 -995.546091 1.4581 MDMin: 1 16:53:21 -995.798832 0.8813 MDMin: 2 16:53:22 -996.134841 0.4005 MDMin: 3 16:53:22 -996.308038 0.4688 MDMin: 4 16:53:23 -996.480650 0.4889 MDMin: 5 16:53:24 -996.618206 0.5901 MDMin: 6 16:53:25 -996.705075 0.4665 MDMin: 7 16:53:25 -996.766970 0.3218 MDMin: 8 16:53:26 -996.825620 0.3379 MDMin: 9 16:53:27 -996.876909 0.5542 MDMin: 10 16:53:27 -996.913142 0.5282 MDMin: 11 16:53:28 -996.936479 0.3336 MDMin: 12 16:53:28 -996.961813 0.3301 MDMin: 13 16:53:29 -996.986339 0.4595 MDMin: 14 16:53:30 -997.005803 0.4788 MDMin: 15 16:53:30 -997.016936 0.2163 MDMin: 16 16:53:31 -997.030543 0.2127 MDMin: 17 16:53:31 -997.045861 0.2766 MDMin: 18 16:53:32 -997.061702 0.3736 MDMin: 19 16:53:33 -997.071959 0.2250 MDMin: 20 16:53:34 -997.083787 0.1856 MDMin: 21 16:53:34 -997.098779 0.2301 MDMin: 22 16:53:35 -997.118161 0.3124 MDMin: 23 16:53:36 -997.134771 0.2895 MDMin: 24 16:53:37 -997.151423 0.1956 MDMin: 25 16:53:38 -997.171227 0.2175 MDMin: 26 16:53:39 -997.197443 0.2777 MDMin: 27 16:53:39 -997.221626 0.3326 MDMin: 28 16:53:40 -997.242120 0.2381 MDMin: 29 16:53:41 -997.261090 0.2181 MDMin: 30 16:53:42 -997.283970 0.2432 MDMin: 31 16:53:42 -997.305162 0.3288 MDMin: 32 16:53:43 -997.323435 0.2893 MDMin: 33 16:53:43 -997.338111 0.2313 MDMin: 34 16:53:44 -997.354956 0.2252 MDMin: 35 16:53:45 -997.372085 0.3235 MDMin: 36 16:53:45 -997.387604 0.3811 MDMin: 37 16:53:45 -997.399985 0.3823 MDMin: 38 16:53:46 -997.411213 0.3351 MDMin: 39 16:53:47 -997.423375 0.4213 MDMin: 40 16:53:47 -997.434061 0.4400 MDMin: 41 16:53:48 -997.442817 0.3858 MDMin: 42 16:53:48 -997.450191 0.2731 MDMin: 43 16:53:49 -997.458059 0.3453 MDMin: 44 16:53:50 -997.466079 0.3807 MDMin: 45 16:53:50 -997.471473 0.3492 MDMin: 46 16:53:51 -997.476904 0.2352 MDMin: 47 16:53:52 -997.481966 0.2948 MDMin: 48 16:53:52 -997.487821 0.3471 MDMin: 49 16:53:53 -997.492605 0.3344 MDMin: 50 16:53:53 -997.495735 0.1998 MDMin: 51 16:53:54 -997.501105 0.2340 MDMin: 52 16:53:55 -997.505553 0.3084 MDMin: 53 16:53:56 -997.511053 0.3043 MDMin: 54 16:53:56 -997.514825 0.1515 MDMin: 55 16:53:57 -997.519764 0.1752 MDMin: 56 16:53:57 -997.527062 0.2478 MDMin: 57 16:53:58 -997.533079 0.2914 MDMin: 58 16:53:58 -997.538131 0.1429 MDMin: 59 16:53:59 -997.542407 0.1450 MDMin: 60 16:54:00 -997.548777 0.2013 MDMin: 61 16:54:01 -997.554577 0.2825 MDMin: 62 16:54:01 -997.558038 0.1878 MDMin: 63 16:54:02 -997.561897 0.1510 MDMin: 64 16:54:02 -997.565195 0.1793 MDMin: 65 16:54:03 -997.570376 0.2641 MDMin: 66 16:54:03 -997.574032 0.2632 MDMin: 67 16:54:04 -997.576786 0.1759 MDMin: 68 16:54:04 -997.580056 0.1647 MDMin: 69 16:54:05 -997.581125 0.2395 MDMin: 70 16:54:06 -997.582040 0.2653 MDMin: 71 16:54:07 -997.582663 0.1899 MDMin: 72 16:54:07 -997.583300 0.1522 MDMin: 73 16:54:08 -997.584043 0.2019 MDMin: 74 16:54:09 -997.584752 0.2404 MDMin: 75 16:54:09 -997.585297 0.1788 MDMin: 76 16:54:10 -997.585865 0.1334 MDMin: 77 16:54:10 -997.586593 0.1728 MDMin: 78 16:54:11 -997.587377 0.2274 MDMin: 79 16:54:11 -997.588011 0.1921 MDMin: 80 16:54:12 -997.588608 0.1221 MDMin: 81 16:54:13 -997.589406 0.1431 MDMin: 82 16:54:13 -997.590192 0.2585 MDMin: 83 16:54:13 -997.591118 0.1739 MDMin: 84 16:54:14 -997.591699 0.2193 MDMin: 85 16:54:15 -997.592661 0.1164 MDMin: 86 16:54:15 -997.593639 0.1954 MDMin: 87 16:54:16 -997.594738 0.2069 MDMin: 88 16:54:17 -997.595451 0.1686 MDMin: 89 16:54:17 -997.596373 0.1371 MDMin: 90 16:54:17 -997.597253 0.1727 MDMin: 91 16:54:17 -997.598432 0.2301 MDMin: 92 16:54:18 -997.599163 0.2346 MDMin: 93 16:54:19 -997.600063 0.2197 MDMin: 94 16:54:20 -997.600747 0.2221 MDMin: 95 16:54:20 -997.601746 0.2349 MDMin: 96 16:54:21 -997.602348 0.2302 MDMin: 97 16:54:21 -997.603086 0.1624 MDMin: 98 16:54:22 -997.603622 0.1555 MDMin: 99 16:54:22 -997.604362 0.1776 MDMin: 100 16:54:23 -997.604985 0.1785 MDMin: 101 16:54:24 -997.605401 0.1327 MDMin: 102 16:54:25 -997.606024 0.1235 MDMin: 103 16:54:25 -997.606371 0.1522 MDMin: 104 16:54:26 -997.606961 0.1614 MDMin: 105 16:54:27 -997.607308 0.1166 MDMin: 106 16:54:28 -997.607606 0.1080 MDMin: 107 16:54:29 -997.608127 0.1273 MDMin: 108 16:54:29 -997.608300 0.1567 MDMin: 109 16:54:30 -997.608692 0.1309 MDMin: 110 16:54:30 -997.609002 0.1227 MDMin: 111 16:54:31 -997.609177 0.1198 MDMin: 112 16:54:31 -997.609550 0.1447 MDMin: 113 16:54:32 -997.609692 0.1573 MDMin: 114 16:54:33 -997.609994 0.1486 MDMin: 115 16:54:34 -997.610179 0.1442 MDMin: 116 16:54:34 -997.610371 0.1520 MDMin: 117 16:54:35 -997.610668 0.1717 MDMin: 118 16:54:36 -997.610754 0.1781 MDMin: 119 16:54:37 -997.610995 0.1449 MDMin: 120 16:54:37 -997.611110 0.1489 MDMin: 121 16:54:38 -997.611317 0.1536 MDMin: 122 16:54:39 -997.611510 0.1489 MDMin: 123 16:54:40 -997.611610 0.1275 MDMin: 124 16:54:40 -997.611828 0.1191 MDMin: 125 16:54:41 -997.611858 0.1388 MDMin: 126 16:54:42 -997.612132 0.1336 MDMin: 127 16:54:43 -997.612202 0.1138 MDMin: 128 16:54:43 -997.612387 0.1071 MDMin: 129 16:54:44 -997.612526 0.1241 MDMin: 130 16:54:45 -997.612671 0.1356 MDMin: 131 16:54:46 -997.612853 0.1191 MDMin: 132 16:54:46 -997.612877 0.1090 MDMin: 133 16:54:47 -997.613098 0.1022 MDMin: 134 16:54:47 -997.613188 0.1006 MDMin: 135 16:54:48 -997.613345 0.0978 MDMin: 136 16:54:49 -997.613499 0.0915 MDMin: 137 16:54:49 -997.613580 0.0851 MDMin: 138 16:54:50 -997.613748 0.0824 MDMin: 139 16:54:51 -997.613840 0.0946 MDMin: 140 16:54:52 -997.613995 0.0904 MDMin: 141 16:54:53 -997.614130 0.0985 MDMin: 142 16:54:53 -997.614186 0.1044 MDMin: 143 16:54:55 -997.614386 0.1162 MDMin: 144 16:54:55 -997.614521 0.1149 MDMin: 145 16:54:55 -997.614583 0.1223 MDMin: 146 16:54:56 -997.614759 0.1224 MDMin: 147 16:54:56 -997.614897 0.1303 MDMin: 148 16:54:57 -997.614986 0.1495 MDMin: 149 16:54:58 -997.615156 0.1497 MDMin: 150 16:54:58 -997.615292 0.1396 MDMin: 151 16:54:59 -997.615421 0.1531 MDMin: 152 16:55:00 -997.615570 0.1623 MDMin: 153 16:55:00 -997.615724 0.1518 MDMin: 154 16:55:01 -997.615874 0.1522 MDMin: 155 16:55:02 -997.615931 0.1561 MDMin: 156 16:55:02 -997.616190 0.1465 MDMin: 157 16:55:03 -997.616365 0.1638 MDMin: 158 16:55:03 -997.616396 0.1889 MDMin: 159 16:55:04 -997.616730 0.2170 MDMin: 160 16:55:04 -997.616853 0.2446 MDMin: 161 16:55:05 -997.617093 0.2662 MDMin: 162 16:55:06 -997.617287 0.2705 MDMin: 163 16:55:07 -997.617513 0.2506 MDMin: 164 16:55:07 -997.617714 0.2128 MDMin: 165 16:55:07 -997.617916 0.1703 MDMin: 166 16:55:08 -997.618067 0.1278 MDMin: 167 16:55:09 -997.618387 0.1312 MDMin: 168 16:55:10 -997.618439 0.1242 MDMin: 169 16:55:10 -997.618779 0.1123 MDMin: 170 16:55:11 -997.619027 0.1236 MDMin: 171 16:55:12 -997.619111 0.1365 MDMin: 172 16:55:13 -997.619424 0.1368 MDMin: 173 16:55:14 -997.619704 0.1586 MDMin: 174 16:55:14 -997.619708 0.1812 MDMin: 175 16:55:15 -997.620007 0.1994 MDMin: 176 16:55:16 -997.620288 0.2061 MDMin: 177 16:55:17 -997.620423 0.1977 MDMin: 178 16:55:17 -997.620539 0.1768 MDMin: 179 16:55:18 -997.620772 0.1492 MDMin: 180 16:55:19 -997.620897 0.1478 MDMin: 181 16:55:19 -997.621006 0.1498 MDMin: 182 16:55:20 -997.621222 0.1210 MDMin: 183 16:55:20 -997.621284 0.1413 MDMin: 184 16:55:21 -997.621433 0.1563 MDMin: 185 16:55:22 -997.621654 0.1544 MDMin: 186 16:55:23 -997.621641 0.1459 MDMin: 187 16:55:24 -997.621862 0.1393 MDMin: 188 16:55:24 -997.621859 0.1480 MDMin: 189 16:55:25 -997.622063 0.1451 MDMin: 190 16:55:26 -997.622110 0.1362 MDMin: 191 16:55:27 -997.622245 0.1343 MDMin: 192 16:55:28 -997.622325 0.1434 MDMin: 193 16:55:29 -997.622440 0.1366 MDMin: 194 16:55:29 -997.622523 0.1225 MDMin: 195 16:55:30 -997.622615 0.1091 MDMin: 196 16:55:30 -997.622688 0.1162 MDMin: 197 16:55:31 -997.622809 0.1150 MDMin: 198 16:55:32 -997.622863 0.1128 MDMin: 199 16:55:33 -997.623000 0.1067 MDMin: 200 16:55:33 -997.623010 0.1208 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 997.619538 Iterations: 16 Function evaluations: 32 Formation Energy: -0.7182375906935476 Migration Energy: 0.22822514243921432 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:55:40 -1724.843707 1.0092 MDMin: 1 16:55:41 -1725.253667 0.7763 MDMin: 2 16:55:42 -1726.031946 0.5381 MDMin: 3 16:55:43 -1726.740218 0.4232 MDMin: 4 16:55:43 -1727.335590 0.3290 MDMin: 5 16:55:44 -1727.661576 0.6964 MDMin: 6 16:55:45 -1727.812203 0.6137 MDMin: 7 16:55:45 -1727.924664 0.2888 MDMin: 8 16:55:46 -1728.000833 0.2623 MDMin: 9 16:55:47 -1728.088782 0.3407 MDMin: 10 16:55:48 -1728.108611 0.6204 MDMin: 11 16:55:49 -1728.239591 0.2412 MDMin: 12 16:55:49 -1728.305104 0.2318 MDMin: 13 16:55:50 -1728.386632 0.3204 MDMin: 14 16:55:51 -1728.432533 0.5901 MDMin: 15 16:55:52 -1728.536033 0.3487 MDMin: 16 16:55:53 -1728.598848 0.2211 MDMin: 17 16:55:54 -1728.658009 0.2185 MDMin: 18 16:55:54 -1728.694485 0.4281 MDMin: 19 16:55:55 -1728.716158 0.5091 MDMin: 20 16:55:56 -1728.763816 0.3152 MDMin: 21 16:55:56 -1728.786523 0.3659 MDMin: 22 16:55:57 -1728.816251 0.2495 MDMin: 23 16:55:58 -1728.815538 0.5486 MDMin: 24 16:55:59 -1728.848869 0.2339 MDMin: 25 16:55:59 -1728.859370 0.1776 MDMin: 26 16:56:00 -1728.872730 0.1681 MDMin: 27 16:56:01 -1728.886494 0.2847 MDMin: 28 16:56:02 -1728.896003 0.3073 MDMin: 29 16:56:03 -1728.903236 0.1297 MDMin: 30 16:56:04 -1728.912812 0.1416 MDMin: 31 16:56:05 -1728.925638 0.1427 MDMin: 32 16:56:05 -1728.942639 0.1213 MDMin: 33 16:56:06 -1728.955850 0.3340 MDMin: 34 16:56:07 -1728.963120 0.1025 MDMin: 35 16:56:07 -1728.971795 0.0767 MDMin: 36 16:56:08 -1728.985205 0.0991 MDMin: 37 16:56:08 -1729.002373 0.1653 MDMin: 38 16:56:09 -1729.014089 0.3953 MDMin: 39 16:56:09 -1729.017735 0.0911 MDMin: 40 16:56:10 -1729.025474 0.1012 MDMin: 41 16:56:10 -1729.034794 0.1189 MDMin: 42 16:56:11 -1729.042804 0.3022 MDMin: 43 16:56:11 -1729.046375 0.1861 MDMin: 44 16:56:12 -1729.048791 0.1552 MDMin: 45 16:56:13 -1729.052839 0.1641 MDMin: 46 16:56:13 -1729.058676 0.1537 MDMin: 47 16:56:14 -1729.064134 0.3537 MDMin: 48 16:56:15 -1729.067109 0.2370 MDMin: 49 16:56:15 -1729.068759 0.1248 MDMin: 50 16:56:16 -1729.072301 0.1383 MDMin: 51 16:56:17 -1729.077356 0.1461 MDMin: 52 16:56:18 -1729.084231 0.2866 MDMin: 53 16:56:19 -1729.083353 0.4892 MDMin: 54 16:56:20 -1729.090001 0.1362 MDMin: 55 16:56:20 -1729.091886 0.1433 MDMin: 56 16:56:21 -1729.091205 0.2644 MDMin: 57 16:56:22 -1729.090078 0.3539 MDMin: 58 16:56:23 -1729.094399 0.1545 MDMin: 59 16:56:23 -1729.094959 0.1355 MDMin: 60 16:56:24 -1729.095507 0.1235 MDMin: 61 16:56:25 -1729.094057 0.3481 MDMin: 62 16:56:26 -1729.097412 0.1314 MDMin: 63 16:56:27 -1729.098264 0.1100 MDMin: 64 16:56:28 -1729.099070 0.1190 MDMin: 65 16:56:29 -1729.100501 0.1214 MDMin: 66 16:56:29 -1729.100838 0.2785 MDMin: 67 16:56:30 -1729.103399 0.1383 MDMin: 68 16:56:31 -1729.104675 0.1400 MDMin: 69 16:56:32 -1729.105884 0.1261 MDMin: 70 16:56:32 -1729.108387 0.1078 MDMin: 71 16:56:33 -1729.109724 0.2246 MDMin: 72 16:56:34 -1729.111896 0.1162 MDMin: 73 16:56:35 -1729.113349 0.1148 MDMin: 74 16:56:36 -1729.115119 0.1050 MDMin: 75 16:56:36 -1729.117742 0.2069 MDMin: 76 16:56:37 -1729.119178 0.1602 MDMin: 77 16:56:38 -1729.120604 0.1151 MDMin: 78 16:56:39 -1729.122293 0.1116 MDMin: 79 16:56:39 -1729.125376 0.1231 MDMin: 80 16:56:40 -1729.129172 0.2930 MDMin: 81 16:56:40 -1729.130956 0.1224 MDMin: 82 16:56:41 -1729.132663 0.0681 MDMin: 83 16:56:42 -1729.134799 0.0805 MDMin: 84 16:56:43 -1729.138249 0.1788 MDMin: 85 16:56:43 -1729.140144 0.2759 MDMin: 86 16:56:44 -1729.141489 0.1112 MDMin: 87 16:56:45 -1729.142495 0.1149 MDMin: 88 16:56:45 -1729.144179 0.1362 MDMin: 89 16:56:46 -1729.145949 0.2907 MDMin: 90 16:56:47 -1729.146942 0.1796 MDMin: 91 16:56:48 -1729.147532 0.0901 MDMin: 92 16:56:49 -1729.147981 0.0864 MDMin: 93 16:56:49 -1729.149391 0.1901 MDMin: 94 16:56:50 -1729.150188 0.3074 MDMin: 95 16:56:50 -1729.151135 0.0869 MDMin: 96 16:56:51 -1729.151337 0.0858 MDMin: 97 16:56:52 -1729.152218 0.1441 MDMin: 98 16:56:52 -1729.153431 0.2719 MDMin: 99 16:56:53 -1729.154274 0.1278 MDMin: 100 16:56:54 -1729.154422 0.0786 MDMin: 101 16:56:54 -1729.154945 0.0937 MDMin: 102 16:56:55 -1729.155783 0.1790 MDMin: 103 16:56:55 -1729.156834 0.2110 MDMin: 104 16:56:55 -1729.157478 0.0773 MDMin: 105 16:56:56 -1729.157271 0.0821 MDMin: 106 16:56:56 -1729.158276 0.1171 MDMin: 107 16:56:57 -1729.158809 0.2200 MDMin: 108 16:56:57 -1729.160242 0.1315 MDMin: 109 16:56:58 -1729.159716 0.0905 MDMin: 110 16:56:59 -1729.160721 0.0927 MDMin: 111 16:57:00 -1729.160642 0.1567 MDMin: 112 16:57:01 -1729.162198 0.1916 MDMin: 113 16:57:01 -1729.162138 0.1046 MDMin: 114 16:57:02 -1729.162799 0.0894 MDMin: 115 16:57:03 -1729.162738 0.1294 MDMin: 116 16:57:03 -1729.164021 0.1894 MDMin: 117 16:57:04 -1729.164325 0.1626 MDMin: 118 16:57:05 -1729.165143 0.1098 MDMin: 119 16:57:06 -1729.165004 0.1270 MDMin: 120 16:57:06 -1729.166320 0.1794 MDMin: 121 16:57:07 -1729.166631 0.2229 MDMin: 122 16:57:08 -1729.168227 0.1837 MDMin: 123 16:57:08 -1729.167996 0.1615 MDMin: 124 16:57:09 -1729.169924 0.1862 MDMin: 125 16:57:10 -1729.170029 0.2308 MDMin: 126 16:57:10 -1729.172907 0.2173 MDMin: 127 16:57:10 -1729.172539 0.1782 MDMin: 128 16:57:10 -1729.176067 0.1814 MDMin: 129 16:57:11 -1729.176239 0.2330 MDMin: 130 16:57:11 -1729.180719 0.2236 MDMin: 131 16:57:12 -1729.181649 0.1521 MDMin: 132 16:57:13 -1729.185464 0.1466 MDMin: 133 16:57:14 -1729.188653 0.1890 MDMin: 134 16:57:15 -1729.193396 0.2143 MDMin: 135 16:57:15 -1729.197018 0.1564 MDMin: 136 16:57:16 -1729.200348 0.1299 MDMin: 137 16:57:17 -1729.204781 0.1531 MDMin: 138 16:57:17 -1729.209173 0.1873 MDMin: 139 16:57:18 -1729.212212 0.2436 MDMin: 140 16:57:19 -1729.213776 0.1453 MDMin: 141 16:57:20 -1729.214903 0.2211 MDMin: 142 16:57:21 -1729.217089 0.1434 MDMin: 143 16:57:21 -1729.219398 0.1834 MDMin: 144 16:57:22 -1729.220743 0.1833 MDMin: 145 16:57:22 -1729.222083 0.1279 MDMin: 146 16:57:22 -1729.224091 0.1169 MDMin: 147 16:57:23 -1729.226566 0.3642 MDMin: 148 16:57:24 -1729.228187 0.1771 MDMin: 149 16:57:24 -1729.229847 0.1234 MDMin: 150 16:57:25 -1729.232110 0.1082 MDMin: 151 16:57:26 -1729.234961 0.1672 MDMin: 152 16:57:27 -1729.237484 0.1997 MDMin: 153 16:57:27 -1729.239328 0.1037 MDMin: 154 16:57:28 -1729.241789 0.1026 MDMin: 155 16:57:29 -1729.245298 0.1443 MDMin: 156 16:57:30 -1729.249090 0.2058 MDMin: 157 16:57:30 -1729.252016 0.1343 MDMin: 158 16:57:31 -1729.255392 0.1115 MDMin: 159 16:57:32 -1729.260489 0.1262 MDMin: 160 16:57:33 -1729.266937 0.1948 MDMin: 161 16:57:34 -1729.272675 0.1957 MDMin: 162 16:57:35 -1729.277752 0.1637 MDMin: 163 16:57:35 -1729.284344 0.1864 MDMin: 164 16:57:36 -1729.292430 0.2077 MDMin: 165 16:57:37 -1729.299923 0.2561 MDMin: 166 16:57:38 -1729.305502 0.2206 MDMin: 167 16:57:39 -1729.311104 0.2213 MDMin: 168 16:57:39 -1729.318118 0.2141 MDMin: 169 16:57:40 -1729.325888 0.2488 MDMin: 170 16:57:41 -1729.332672 0.2214 MDMin: 171 16:57:42 -1729.339243 0.1719 MDMin: 172 16:57:43 -1729.348449 0.1753 MDMin: 173 16:57:43 -1729.361003 0.2207 MDMin: 174 16:57:44 -1729.374361 0.2566 MDMin: 175 16:57:44 -1729.386507 0.1835 MDMin: 176 16:57:45 -1729.400947 0.1754 MDMin: 177 16:57:45 -1729.411357 0.2010 MDMin: 178 16:57:45 -1729.418222 0.2403 MDMin: 179 16:57:46 -1729.423047 0.1838 MDMin: 180 16:57:47 -1729.427505 0.1605 MDMin: 181 16:57:47 -1729.432530 0.1674 MDMin: 182 16:57:48 -1729.437427 0.2179 MDMin: 183 16:57:48 -1729.441197 0.1967 MDMin: 184 16:57:49 -1729.444364 0.1670 MDMin: 185 16:57:49 -1729.447884 0.1632 MDMin: 186 16:57:50 -1729.451465 0.1865 MDMin: 187 16:57:50 -1729.454144 0.1738 MDMin: 188 16:57:51 -1729.456156 0.1398 MDMin: 189 16:57:51 -1729.458399 0.1407 MDMin: 190 16:57:52 -1729.460722 0.1538 MDMin: 191 16:57:53 -1729.462490 0.1785 MDMin: 192 16:57:53 -1729.463694 0.1585 MDMin: 193 16:57:54 -1729.464948 0.1567 MDMin: 194 16:57:54 -1729.466343 0.1640 MDMin: 195 16:57:55 -1729.467558 0.1845 MDMin: 196 16:57:56 -1729.468394 0.1720 MDMin: 197 16:57:56 -1729.469182 0.1638 MDMin: 198 16:57:57 -1729.470100 0.1391 MDMin: 199 16:57:57 -1729.470992 0.1764 MDMin: 200 16:57:58 -1729.471620 0.1420 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1729.468054 Iterations: 16 Function evaluations: 32 Formation Energy: -3.8381050827410945 Migration Energy: 0.3251748187735757 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:58:01 -2743.292677 0.9810 MDMin: 1 16:58:02 -2743.842967 0.7833 MDMin: 2 16:58:03 -2744.966744 0.5628 MDMin: 3 16:58:03 -2746.078967 0.5064 MDMin: 4 16:58:04 -2746.907076 0.5461 MDMin: 5 16:58:05 -2746.579691 1.7790 MDMin: 6 16:58:05 -2747.333549 0.5963 MDMin: 7 16:58:06 -2747.370541 0.9573 MDMin: 8 16:58:07 -2747.585064 0.3070 MDMin: 9 16:58:08 -2747.686414 0.2886 MDMin: 10 16:58:08 -2747.814105 0.2799 MDMin: 11 16:58:09 -2747.950663 0.7622 MDMin: 12 16:58:10 -2748.010258 0.6557 MDMin: 13 16:58:10 -2748.038834 0.2084 MDMin: 14 16:58:11 -2748.099740 0.2112 MDMin: 15 16:58:12 -2748.179822 0.4527 MDMin: 16 16:58:12 -2748.236280 0.6070 MDMin: 17 16:58:13 -2748.275142 0.1864 MDMin: 18 16:58:13 -2748.325478 0.1863 MDMin: 19 16:58:14 -2748.402444 0.2809 MDMin: 20 16:58:15 -2748.458649 0.5941 MDMin: 21 16:58:15 -2748.507872 0.1729 MDMin: 22 16:58:16 -2748.548225 0.1652 MDMin: 23 16:58:17 -2748.605989 0.2300 MDMin: 24 16:58:18 -2748.660027 0.4745 MDMin: 25 16:58:19 -2748.701630 0.2991 MDMin: 26 16:58:19 -2748.731305 0.1355 MDMin: 27 16:58:20 -2748.773803 0.1372 MDMin: 28 16:58:21 -2748.825303 0.3073 MDMin: 29 16:58:22 -2748.857507 0.4871 MDMin: 30 16:58:22 -2748.883554 0.1289 MDMin: 31 16:58:23 -2748.911971 0.1420 MDMin: 32 16:58:23 -2748.953922 0.1534 MDMin: 33 16:58:24 -2748.990414 0.4745 MDMin: 34 16:58:24 -2749.009105 0.4237 MDMin: 35 16:58:25 -2749.020609 0.1321 MDMin: 36 16:58:26 -2749.040023 0.1437 MDMin: 37 16:58:26 -2749.059444 0.3083 MDMin: 38 16:58:27 -2749.056816 0.4014 MDMin: 39 16:58:27 -2749.084772 0.1585 MDMin: 40 16:58:28 -2749.097192 0.1388 MDMin: 41 16:58:29 -2749.107396 0.1965 MDMin: 42 16:58:29 -2749.086374 0.4549 MDMin: 43 16:58:30 -2749.126221 0.1849 MDMin: 44 16:58:30 -2749.137473 0.1774 MDMin: 45 16:58:31 -2749.146855 0.1900 MDMin: 46 16:58:31 -2749.148950 0.3114 MDMin: 47 16:58:32 -2749.153248 0.3959 MDMin: 48 16:58:33 -2749.175701 0.2035 MDMin: 49 16:58:33 -2749.185227 0.2197 MDMin: 50 16:58:34 -2749.193823 0.2805 MDMin: 51 16:58:35 -2749.196159 0.5539 MDMin: 52 16:58:35 -2749.212725 0.2181 MDMin: 53 16:58:36 -2749.220634 0.1949 MDMin: 54 16:58:37 -2749.232230 0.2369 MDMin: 55 16:58:37 -2749.248395 0.4561 MDMin: 56 16:58:38 -2749.264501 0.3717 MDMin: 57 16:58:38 -2749.279254 0.2349 MDMin: 58 16:58:39 -2749.302088 0.2124 MDMin: 59 16:58:40 -2749.327465 0.3862 MDMin: 60 16:58:41 -2749.346442 0.4851 MDMin: 61 16:58:41 -2749.360290 0.2365 MDMin: 62 16:58:42 -2749.374448 0.2159 MDMin: 63 16:58:43 -2749.390897 0.3277 MDMin: 64 16:58:44 -2749.405584 0.4572 MDMin: 65 16:58:44 -2749.415217 0.2219 MDMin: 66 16:58:45 -2749.424697 0.1925 MDMin: 67 16:58:45 -2749.438308 0.2576 MDMin: 68 16:58:46 -2749.451742 0.3826 MDMin: 69 16:58:47 -2749.461719 0.2666 MDMin: 70 16:58:48 -2749.471057 0.2047 MDMin: 71 16:58:48 -2749.483853 0.2155 MDMin: 72 16:58:49 -2749.499956 0.3328 MDMin: 73 16:58:49 -2749.513073 0.3497 MDMin: 74 16:58:50 -2749.523567 0.1865 MDMin: 75 16:58:51 -2749.538182 0.2016 MDMin: 76 16:58:51 -2749.557642 0.3086 MDMin: 77 16:58:52 -2749.575291 0.3868 MDMin: 78 16:58:53 -2749.588759 0.1983 MDMin: 79 16:58:54 -2749.606773 0.2156 MDMin: 80 16:58:55 -2749.632053 0.2707 MDMin: 81 16:58:55 -2749.653971 0.3603 MDMin: 82 16:58:56 -2749.666674 0.1693 MDMin: 83 16:58:57 -2749.680402 0.1555 MDMin: 84 16:58:58 -2749.695525 0.2318 MDMin: 85 16:58:58 -2749.705565 0.3323 MDMin: 86 16:58:59 -2749.711219 0.1651 MDMin: 87 16:58:59 -2749.717502 0.1807 MDMin: 88 16:59:00 -2749.723342 0.1939 MDMin: 89 16:59:01 -2749.730295 0.3124 MDMin: 90 16:59:01 -2749.734059 0.2433 MDMin: 91 16:59:02 -2749.736873 0.1893 MDMin: 92 16:59:02 -2749.740847 0.1948 MDMin: 93 16:59:03 -2749.744531 0.2758 MDMin: 94 16:59:04 -2749.748017 0.2930 MDMin: 95 16:59:04 -2749.749849 0.1887 MDMin: 96 16:59:05 -2749.751979 0.1550 MDMin: 97 16:59:06 -2749.754926 0.2258 MDMin: 98 16:59:06 -2749.756621 0.2939 MDMin: 99 16:59:07 -2749.758171 0.1564 MDMin: 100 16:59:07 -2749.759466 0.1565 MDMin: 101 16:59:08 -2749.760643 0.2043 MDMin: 102 16:59:09 -2749.762177 0.2811 MDMin: 103 16:59:10 -2749.762759 0.1886 MDMin: 104 16:59:10 -2749.763707 0.1874 MDMin: 105 16:59:11 -2749.764030 0.1782 MDMin: 106 16:59:12 -2749.764987 0.2566 MDMin: 107 16:59:12 -2749.765475 0.2197 MDMin: 108 16:59:13 -2749.766058 0.1363 MDMin: 109 16:59:14 -2749.766257 0.1514 MDMin: 110 16:59:14 -2749.766665 0.2281 MDMin: 111 16:59:15 -2749.767269 0.2545 MDMin: 112 16:59:15 -2749.767569 0.1505 MDMin: 113 16:59:15 -2749.767914 0.1406 MDMin: 114 16:59:15 -2749.767872 0.2021 MDMin: 115 16:59:16 -2749.768565 0.2615 MDMin: 116 16:59:16 -2749.768637 0.1754 MDMin: 117 16:59:17 -2749.769198 0.1528 MDMin: 118 16:59:18 -2749.768844 0.1777 MDMin: 119 16:59:18 -2749.769511 0.2488 MDMin: 120 16:59:19 -2749.769405 0.2080 MDMin: 121 16:59:20 -2749.770140 0.1330 MDMin: 122 16:59:20 -2749.769630 0.1508 MDMin: 123 16:59:21 -2749.770148 0.2167 MDMin: 124 16:59:21 -2749.769911 0.2233 MDMin: 125 16:59:21 -2749.770658 0.1355 MDMin: 126 16:59:22 -2749.770157 0.1354 MDMin: 127 16:59:23 -2749.770415 0.1905 MDMin: 128 16:59:23 -2749.770096 0.2306 MDMin: 129 16:59:24 -2749.770714 0.1520 MDMin: 130 16:59:24 -2749.770368 0.1293 MDMin: 131 16:59:24 -2749.770340 0.1656 MDMin: 132 16:59:25 -2749.770008 0.2172 MDMin: 133 16:59:25 -2749.770323 0.1718 MDMin: 134 16:59:26 -2749.770226 0.1285 MDMin: 135 16:59:26 -2749.769929 0.1461 MDMin: 136 16:59:27 -2749.769623 0.2008 MDMin: 137 16:59:27 -2749.769480 0.2060 MDMin: 138 16:59:27 -2749.769685 0.1556 MDMin: 139 16:59:28 -2749.769210 0.1517 MDMin: 140 16:59:28 -2749.769008 0.1897 MDMin: 141 16:59:29 -2749.768495 0.2146 MDMin: 142 16:59:30 -2749.768908 0.1614 MDMin: 143 16:59:31 -2749.768343 0.1577 MDMin: 144 16:59:31 -2749.768275 0.1615 MDMin: 145 16:59:32 -2749.767499 0.1938 MDMin: 146 16:59:32 -2749.767939 0.1590 MDMin: 147 16:59:33 -2749.767338 0.1227 MDMin: 148 16:59:33 -2749.767366 0.1335 MDMin: 149 16:59:33 -2749.766422 0.1677 MDMin: 150 16:59:34 -2749.766738 0.1621 MDMin: 151 16:59:34 -2749.766162 0.1235 MDMin: 152 16:59:35 -2749.766250 0.1245 MDMin: 153 16:59:35 -2749.765226 0.1524 MDMin: 154 16:59:36 -2749.765333 0.1726 MDMin: 155 16:59:36 -2749.764817 0.1334 MDMin: 156 16:59:37 -2749.764995 0.1211 MDMin: 157 16:59:38 -2749.764009 0.1381 MDMin: 158 16:59:38 -2749.763976 0.1653 MDMin: 159 16:59:38 -2749.763437 0.1391 MDMin: 160 16:59:39 -2749.763703 0.1208 MDMin: 161 16:59:40 -2749.762796 0.1224 MDMin: 162 16:59:41 -2749.762686 0.1429 MDMin: 163 16:59:41 -2749.762037 0.1343 MDMin: 164 16:59:42 -2749.762329 0.1076 MDMin: 165 16:59:43 -2749.761521 0.0984 MDMin: 166 16:59:43 -2749.761378 0.1187 MDMin: 167 16:59:44 -2749.760647 0.1210 MDMin: 168 16:59:44 -2749.760878 0.0994 MDMin: 169 16:59:45 -2749.760175 0.0957 MDMin: 170 16:59:46 -2749.759986 0.1072 MDMin: 171 16:59:46 -2749.759165 0.1156 MDMin: 172 16:59:47 -2749.759171 0.1176 MDMin: 173 16:59:47 -2749.758645 0.1221 MDMin: 174 16:59:48 -2749.758435 0.1228 MDMin: 175 16:59:49 -2749.757675 0.1184 MDMin: 176 16:59:49 -2749.757509 0.1319 MDMin: 177 16:59:49 -2749.757151 0.1445 MDMin: 178 16:59:50 -2749.756923 0.1542 MDMin: 179 16:59:51 -2749.756261 0.1591 MDMin: 180 16:59:51 -2749.755894 0.1539 MDMin: 181 16:59:51 -2749.755572 0.1532 MDMin: 182 16:59:52 -2749.755281 0.1586 MDMin: 183 16:59:52 -2749.754739 0.1569 MDMin: 184 16:59:53 -2749.754180 0.1438 MDMin: 185 16:59:53 -2749.753851 0.1249 MDMin: 186 16:59:54 -2749.753463 0.1318 MDMin: 187 16:59:55 -2749.753084 0.1378 MDMin: 188 16:59:55 -2749.752369 0.1393 MDMin: 189 16:59:56 -2749.752048 0.1334 MDMin: 190 16:59:57 -2749.751557 0.1209 MDMin: 191 16:59:57 -2749.751457 0.1043 MDMin: 192 16:59:58 -2749.750749 0.1164 MDMin: 193 16:59:58 -2749.750538 0.1300 MDMin: 194 16:59:59 -2749.749883 0.1368 MDMin: 195 16:59:59 -2749.749906 0.1332 MDMin: 196 17:00:00 -2749.749132 0.1178 MDMin: 197 17:00:00 -2749.749095 0.0946 MDMin: 198 17:00:01 -2749.748329 0.0738 MDMin: 199 17:00:02 -2749.748460 0.0642 MDMin: 200 17:00:02 -2749.747476 0.0726 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2749.737564 Iterations: 15 Function evaluations: 30 Formation Energy: -6.599420799634572 Migration Energy: -0.03081284271320328 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.22822514243921432, -0.7182375906935476] [6, 0.3251748187735757, -3.8381050827410945] [7, -0.03081284271320328, -6.599420799634572] [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: [0.22822514243921432, 0.3251748187735757] Fitting Results: (array([ 0.45834745, -28.76528858]), 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: [0.3251748187735757, -0.03081284271320328] Fitting Results: (array([ -0.63627217, 207.67255011]), 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: [0.22822514243921432, 0.3251748187735757, -0.03081284271320328] Fitting Results: (array([-3.23678682e-02, 3.98641025e+01]), array([0.04647407]), 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: [-0.7182375906935476, -3.8381050827410945] Fitting Results: (array([ -8.12363735, 925.67497017]), 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: [-3.8381050827410945, -6.599420799634572] Fitting Results: (array([ -11.29583178, 1610.86896719]), 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: [-0.7182375906935476, -3.8381050827410945, -6.599420799634572] Fitting Results: (array([ -9.54572441, 1124.56211547]), array([0.39030475]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [-0.6362721724859928, 0.6039043042963252] Vacancy Formation Energy: [-11.295831782697496, 1.750107370141043] 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" -0.6362721724859928 "source-unit" "eV" "source-std-uncert-value" 0.6039043042963252 } "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" 2.866965785622597 "source-unit" "angstrom" } "host-b" { "source-value" 2.866965785622597 "source-unit" "angstrom" } "host-c" { "source-value" 2.866965785622597 "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" -11.295831782697496 "source-unit" "eV" "source-std-uncert-value" 1.750107370141043 } "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" 2.866965785622597 "source-unit" "angstrom" } "host-b" { "source-value" 2.866965785622597 "source-unit" "angstrom" } "host-c" { "source-value" 2.866965785622597 "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" -8.009072497782507 "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" 2.866965785622597 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.866965785622597 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.866965785622597 "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" ] } } ]