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: Nb EAM_Dynamo_Fellinger_Park_Nb__MO_102133002179_004 bcc [3.30789890885] 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 21:43:02 -1761.401844 0.7785 MDMin: 1 21:43:03 -1761.493356 0.6507 MDMin: 2 21:43:03 -1761.662768 0.4224 MDMin: 3 21:43:03 -1761.763509 0.3192 MDMin: 4 21:43:03 -1761.802857 0.3870 MDMin: 5 21:43:03 -1761.823481 0.2381 MDMin: 6 21:43:03 -1761.830163 0.1851 MDMin: 7 21:43:03 -1761.838736 0.1648 MDMin: 8 21:43:03 -1761.846969 0.1816 MDMin: 9 21:43:03 -1761.855563 0.1424 MDMin: 10 21:43:04 -1761.860661 0.1164 MDMin: 11 21:43:04 -1761.863953 0.1526 MDMin: 12 21:43:04 -1761.868882 0.1382 MDMin: 13 21:43:04 -1761.872892 0.1374 MDMin: 14 21:43:04 -1761.877443 0.1091 MDMin: 15 21:43:04 -1761.881258 0.0685 MDMin: 16 21:43:04 -1761.883551 0.0574 MDMin: 17 21:43:04 -1761.885181 0.0516 MDMin: 18 21:43:04 -1761.886336 0.2037 MDMin: 19 21:43:04 -1761.889324 0.1430 MDMin: 20 21:43:05 -1761.894007 0.1267 MDMin: 21 21:43:05 -1761.895733 0.1276 MDMin: 22 21:43:05 -1761.897999 0.1161 MDMin: 23 21:43:05 -1761.899993 0.1292 MDMin: 24 21:43:05 -1761.902014 0.1042 MDMin: 25 21:43:05 -1761.903895 0.1442 MDMin: 26 21:43:06 -1761.905648 0.1094 MDMin: 27 21:43:06 -1761.907179 0.1300 MDMin: 28 21:43:06 -1761.908545 0.1018 MDMin: 29 21:43:06 -1761.909969 0.1320 MDMin: 30 21:43:06 -1761.911105 0.1060 MDMin: 31 21:43:06 -1761.911836 0.1204 MDMin: 32 21:43:06 -1761.912671 0.1012 MDMin: 33 21:43:06 -1761.913634 0.0751 MDMin: 34 21:43:06 -1761.913683 0.1570 MDMin: 35 21:43:07 -1761.914373 0.1106 MDMin: 36 21:43:07 -1761.915568 0.0931 MDMin: 37 21:43:07 -1761.916291 0.1373 MDMin: 38 21:43:07 -1761.916809 0.1030 MDMin: 39 21:43:07 -1761.917479 0.0803 MDMin: 40 21:43:07 -1761.917955 0.1427 MDMin: 41 21:43:07 -1761.918334 0.1067 MDMin: 42 21:43:07 -1761.918956 0.0920 MDMin: 43 21:43:08 -1761.919017 0.1279 MDMin: 44 21:43:08 -1761.919275 0.1059 MDMin: 45 21:43:08 -1761.919686 0.0861 MDMin: 46 21:43:08 -1761.920002 0.0671 MDMin: 47 21:43:08 -1761.919681 0.1563 MDMin: 48 21:43:08 -1761.919852 0.1237 MDMin: 49 21:43:08 -1761.920198 0.0998 MDMin: 50 21:43:08 -1761.920869 0.0799 MDMin: 51 21:43:09 -1761.920540 0.1418 MDMin: 52 21:43:09 -1761.920702 0.1231 MDMin: 53 21:43:09 -1761.921031 0.0909 MDMin: 54 21:43:09 -1761.921299 0.0669 MDMin: 55 21:43:09 -1761.921256 0.0700 MDMin: 56 21:43:09 -1761.920512 0.0770 MDMin: 57 21:43:09 -1761.919278 0.0838 MDMin: 58 21:43:09 -1761.918339 0.0937 MDMin: 59 21:43:09 -1761.918022 0.1042 MDMin: 60 21:43:10 -1761.917725 0.1064 MDMin: 61 21:43:10 -1761.917312 0.0972 MDMin: 62 21:43:10 -1761.916791 0.0702 MDMin: 63 21:43:10 -1761.916234 0.0449 MDMin: 64 21:43:10 -1761.915973 0.0355 MDMin: 65 21:43:10 -1761.915715 0.0292 MDMin: 66 21:43:10 -1761.914488 0.1953 MDMin: 67 21:43:10 -1761.914017 0.0974 MDMin: 68 21:43:11 -1761.912449 0.0744 MDMin: 69 21:43:11 -1761.911667 0.0819 MDMin: 70 21:43:11 -1761.911035 0.0896 MDMin: 71 21:43:11 -1761.910721 0.1146 MDMin: 72 21:43:11 -1761.911915 0.1382 MDMin: 73 21:43:11 -1761.913607 0.1328 MDMin: 74 21:43:11 -1761.914004 0.1345 MDMin: 75 21:43:11 -1761.913993 0.1239 MDMin: 76 21:43:12 -1761.914584 0.1003 MDMin: 77 21:43:12 -1761.914531 0.1356 MDMin: 78 21:43:12 -1761.914772 0.1229 MDMin: 79 21:43:12 -1761.915421 0.1278 MDMin: 80 21:43:12 -1761.916001 0.1289 MDMin: 81 21:43:12 -1761.916384 0.1143 MDMin: 82 21:43:12 -1761.917063 0.0764 MDMin: 83 21:43:12 -1761.916700 0.1600 MDMin: 84 21:43:12 -1761.916928 0.1277 MDMin: 85 21:43:13 -1761.917441 0.1199 MDMin: 86 21:43:13 -1761.918416 0.1103 MDMin: 87 21:43:13 -1761.917551 0.1477 MDMin: 88 21:43:13 -1761.917856 0.1319 MDMin: 89 21:43:13 -1761.918390 0.0942 MDMin: 90 21:43:13 -1761.918411 0.0722 MDMin: 91 21:43:13 -1761.917830 0.0791 MDMin: 92 21:43:13 -1761.916851 0.0901 MDMin: 93 21:43:13 -1761.915687 0.1047 MDMin: 94 21:43:14 -1761.914739 0.0932 MDMin: 95 21:43:14 -1761.914383 0.0845 MDMin: 96 21:43:14 -1761.914100 0.0715 MDMin: 97 21:43:14 -1761.913634 0.0539 MDMin: 98 21:43:14 -1761.912926 0.0329 MDMin: 99 21:43:14 -1761.912070 0.0188 MDMin: 100 21:43:14 -1761.911063 0.1988 MDMin: 101 21:43:14 -1761.911073 0.1135 MDMin: 102 21:43:15 -1761.910289 0.0810 MDMin: 103 21:43:15 -1761.909964 0.0910 MDMin: 104 21:43:15 -1761.910148 0.1011 MDMin: 105 21:43:15 -1761.910876 0.1231 MDMin: 106 21:43:15 -1761.911853 0.1300 MDMin: 107 21:43:15 -1761.912321 0.1139 MDMin: 108 21:43:15 -1761.913166 0.0677 MDMin: 109 21:43:15 -1761.912520 0.1648 MDMin: 110 21:43:16 -1761.912723 0.1271 MDMin: 111 21:43:16 -1761.913105 0.1232 MDMin: 112 21:43:16 -1761.914138 0.1385 MDMin: 113 21:43:16 -1761.913912 0.1255 MDMin: 114 21:43:16 -1761.914278 0.1096 MDMin: 115 21:43:16 -1761.914888 0.0822 MDMin: 116 21:43:16 -1761.914815 0.0767 MDMin: 117 21:43:16 -1761.914102 0.0858 MDMin: 118 21:43:17 -1761.913085 0.0929 MDMin: 119 21:43:17 -1761.912015 0.0800 MDMin: 120 21:43:17 -1761.911303 0.0571 MDMin: 121 21:43:17 -1761.911058 0.0520 MDMin: 122 21:43:17 -1761.910554 0.0398 MDMin: 123 21:43:17 -1761.909612 0.1933 MDMin: 124 21:43:17 -1761.909818 0.1074 MDMin: 125 21:43:17 -1761.909390 0.0857 MDMin: 126 21:43:17 -1761.909449 0.0997 MDMin: 127 21:43:18 -1761.910224 0.1156 MDMin: 128 21:43:18 -1761.910543 0.1221 MDMin: 129 21:43:18 -1761.911089 0.0980 MDMin: 130 21:43:18 -1761.911691 0.0643 MDMin: 131 21:43:18 -1761.911464 0.0746 MDMin: 132 21:43:18 -1761.910747 0.0716 MDMin: 133 21:43:18 -1761.909860 0.0521 MDMin: 134 21:43:18 -1761.908438 0.1884 MDMin: 135 21:43:19 -1761.908674 0.1371 MDMin: 136 21:43:19 -1761.908761 0.0841 MDMin: 137 21:43:19 -1761.908748 0.1028 MDMin: 138 21:43:19 -1761.909688 0.1239 MDMin: 139 21:43:19 -1761.909931 0.1227 MDMin: 140 21:43:19 -1761.910435 0.0994 MDMin: 141 21:43:19 -1761.910995 0.0649 MDMin: 142 21:43:19 -1761.910743 0.0742 MDMin: 143 21:43:20 -1761.910028 0.0751 MDMin: 144 21:43:20 -1761.909200 0.0592 MDMin: 145 21:43:20 -1761.908583 0.0460 MDMin: 146 21:43:20 -1761.908268 0.0400 MDMin: 147 21:43:20 -1761.907002 0.1883 MDMin: 148 21:43:20 -1761.907404 0.1060 MDMin: 149 21:43:20 -1761.907420 0.0945 MDMin: 150 21:43:20 -1761.907984 0.1123 MDMin: 151 21:43:21 -1761.909411 0.1198 MDMin: 152 21:43:21 -1761.909966 0.0938 MDMin: 153 21:43:21 -1761.910477 0.0599 MDMin: 154 21:43:21 -1761.909715 0.1705 MDMin: 155 21:43:21 -1761.909938 0.1296 MDMin: 156 21:43:21 -1761.910214 0.1046 MDMin: 157 21:43:21 -1761.910867 0.1345 MDMin: 158 21:43:21 -1761.910937 0.1177 MDMin: 159 21:43:21 -1761.911348 0.0963 MDMin: 160 21:43:22 -1761.911778 0.0684 MDMin: 161 21:43:22 -1761.911412 0.0735 MDMin: 162 21:43:22 -1761.910579 0.0810 MDMin: 163 21:43:22 -1761.909603 0.0694 MDMin: 164 21:43:22 -1761.908742 0.0530 MDMin: 165 21:43:22 -1761.908325 0.0442 MDMin: 166 21:43:22 -1761.907834 0.0360 MDMin: 167 21:43:22 -1761.906517 0.1865 MDMin: 168 21:43:22 -1761.906985 0.1050 MDMin: 169 21:43:23 -1761.907109 0.0957 MDMin: 170 21:43:23 -1761.907782 0.1127 MDMin: 171 21:43:23 -1761.908785 0.1178 MDMin: 172 21:43:23 -1761.909299 0.0922 MDMin: 173 21:43:23 -1761.909743 0.0589 MDMin: 174 21:43:24 -1761.909377 0.0619 MDMin: 175 21:43:24 -1761.908649 0.0548 MDMin: 176 21:43:24 -1761.907175 0.1767 MDMin: 177 21:43:24 -1761.907526 0.1166 MDMin: 178 21:43:24 -1761.907710 0.0961 MDMin: 179 21:43:24 -1761.908257 0.1194 MDMin: 180 21:43:24 -1761.909028 0.1155 MDMin: 181 21:43:24 -1761.909481 0.0915 MDMin: 182 21:43:24 -1761.909877 0.0610 MDMin: 183 21:43:24 -1761.909469 0.0674 MDMin: 184 21:43:25 -1761.908696 0.0632 MDMin: 185 21:43:25 -1761.907853 0.0485 MDMin: 186 21:43:25 -1761.906888 0.1784 MDMin: 187 21:43:25 -1761.907302 0.1193 MDMin: 188 21:43:25 -1761.907658 0.0961 MDMin: 189 21:43:25 -1761.908239 0.1171 MDMin: 190 21:43:25 -1761.908455 0.1131 MDMin: 191 21:43:26 -1761.908906 0.0884 MDMin: 192 21:43:26 -1761.909262 0.0602 MDMin: 193 21:43:26 -1761.908817 0.0652 MDMin: 194 21:43:26 -1761.908025 0.0596 MDMin: 195 21:43:26 -1761.907160 0.0445 MDMin: 196 21:43:26 -1761.906254 0.1784 MDMin: 197 21:43:26 -1761.906698 0.1181 MDMin: 198 21:43:26 -1761.907115 0.0979 MDMin: 199 21:43:27 -1761.907804 0.1184 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1761.881153 Iterations: 16 Function evaluations: 32 Formation Energy: 3.10015929753 Migration Energy: 0.735699855554 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 21:43:30 -3052.011379 0.7779 MDMin: 1 21:43:30 -3052.102851 0.6500 MDMin: 2 21:43:30 -3052.271900 0.4222 MDMin: 3 21:43:30 -3052.372829 0.3215 MDMin: 4 21:43:30 -3052.412055 0.3846 MDMin: 5 21:43:31 -3052.432510 0.2324 MDMin: 6 21:43:31 -3052.439237 0.1840 MDMin: 7 21:43:31 -3052.447444 0.1613 MDMin: 8 21:43:31 -3052.454519 0.1807 MDMin: 9 21:43:31 -3052.462390 0.1374 MDMin: 10 21:43:32 -3052.466606 0.1128 MDMin: 11 21:43:32 -3052.469404 0.1511 MDMin: 12 21:43:32 -3052.474132 0.1326 MDMin: 13 21:43:32 -3052.477681 0.1337 MDMin: 14 21:43:33 -3052.481641 0.1067 MDMin: 15 21:43:33 -3052.484937 0.0690 MDMin: 16 21:43:33 -3052.487017 0.0543 MDMin: 17 21:43:33 -3052.488510 0.0482 MDMin: 18 21:43:33 -3052.489724 0.1963 MDMin: 19 21:43:33 -3052.492534 0.1387 MDMin: 20 21:43:33 -3052.496772 0.1205 MDMin: 21 21:43:33 -3052.498497 0.1237 MDMin: 22 21:43:34 -3052.500665 0.1115 MDMin: 23 21:43:34 -3052.502445 0.1310 MDMin: 24 21:43:34 -3052.504401 0.1017 MDMin: 25 21:43:34 -3052.506534 0.0655 MDMin: 26 21:43:34 -3052.507456 0.1835 MDMin: 27 21:43:35 -3052.509108 0.1221 MDMin: 28 21:43:35 -3052.511848 0.0933 MDMin: 29 21:43:35 -3052.512892 0.1398 MDMin: 30 21:43:35 -3052.513857 0.1076 MDMin: 31 21:43:36 -3052.515184 0.0808 MDMin: 32 21:43:36 -3052.516228 0.0643 MDMin: 33 21:43:36 -3052.516316 0.0658 MDMin: 34 21:43:36 -3052.515772 0.0681 MDMin: 35 21:43:36 -3052.515598 0.0767 MDMin: 36 21:43:36 -3052.515519 0.0779 MDMin: 37 21:43:37 -3052.515321 0.0851 MDMin: 38 21:43:37 -3052.515047 0.0921 MDMin: 39 21:43:37 -3052.514725 0.0701 MDMin: 40 21:43:37 -3052.514373 0.0325 MDMin: 41 21:43:37 -3052.514163 0.0366 MDMin: 42 21:43:37 -3052.514125 0.0271 MDMin: 43 21:43:37 -3052.513900 0.2060 MDMin: 44 21:43:38 -3052.513631 0.0994 MDMin: 45 21:43:38 -3052.512631 0.0781 MDMin: 46 21:43:38 -3052.512668 0.0865 MDMin: 47 21:43:39 -3052.513044 0.0968 MDMin: 48 21:43:39 -3052.514152 0.1283 MDMin: 49 21:43:39 -3052.514503 0.1383 MDMin: 50 21:43:39 -3052.515088 0.1226 MDMin: 51 21:43:39 -3052.516200 0.0768 MDMin: 52 21:43:40 -3052.516464 0.1676 MDMin: 53 21:43:40 -3052.516679 0.1319 MDMin: 54 21:43:40 -3052.517264 0.1286 MDMin: 55 21:43:40 -3052.518593 0.1295 MDMin: 56 21:43:40 -3052.519030 0.1145 MDMin: 57 21:43:40 -3052.518967 0.1267 MDMin: 58 21:43:40 -3052.519320 0.1285 MDMin: 59 21:43:41 -3052.520401 0.1288 MDMin: 60 21:43:41 -3052.520214 0.1228 MDMin: 61 21:43:41 -3052.520565 0.1095 MDMin: 62 21:43:41 -3052.521166 0.0725 MDMin: 63 21:43:41 -3052.521217 0.0669 MDMin: 64 21:43:41 -3052.520583 0.0769 MDMin: 65 21:43:41 -3052.519590 0.0812 MDMin: 66 21:43:42 -3052.518518 0.0952 MDMin: 67 21:43:42 -3052.517744 0.0809 MDMin: 68 21:43:42 -3052.517485 0.0736 MDMin: 69 21:43:42 -3052.517152 0.0605 MDMin: 70 21:43:42 -3052.516631 0.0425 MDMin: 71 21:43:43 -3052.515904 0.0244 MDMin: 72 21:43:43 -3052.514052 0.1996 MDMin: 73 21:43:43 -3052.514042 0.1257 MDMin: 74 21:43:43 -3052.513599 0.0843 MDMin: 75 21:43:43 -3052.513657 0.0960 MDMin: 76 21:43:44 -3052.514363 0.1093 MDMin: 77 21:43:44 -3052.515775 0.1306 MDMin: 78 21:43:44 -3052.516214 0.1272 MDMin: 79 21:43:44 -3052.516747 0.1088 MDMin: 80 21:43:44 -3052.517562 0.0621 MDMin: 81 21:43:44 -3052.517591 0.0644 MDMin: 82 21:43:44 -3052.517028 0.0753 MDMin: 83 21:43:45 -3052.516287 0.0712 MDMin: 84 21:43:45 -3052.515646 0.0578 MDMin: 85 21:43:45 -3052.514768 0.1861 MDMin: 86 21:43:45 -3052.514957 0.1116 MDMin: 87 21:43:46 -3052.514736 0.0934 MDMin: 88 21:43:46 -3052.515179 0.1166 MDMin: 89 21:43:46 -3052.516804 0.1220 MDMin: 90 21:43:46 -3052.517417 0.0957 MDMin: 91 21:43:46 -3052.517362 0.1408 MDMin: 92 21:43:47 -3052.517639 0.1152 MDMin: 93 21:43:47 -3052.518334 0.1318 MDMin: 94 21:43:47 -3052.518845 0.1226 MDMin: 95 21:43:47 -3052.519201 0.1066 MDMin: 96 21:43:47 -3052.519781 0.0636 MDMin: 97 21:43:47 -3052.519499 0.1629 MDMin: 98 21:43:48 -3052.519791 0.1266 MDMin: 99 21:43:48 -3052.520462 0.1298 MDMin: 100 21:43:48 -3052.521144 0.1201 MDMin: 101 21:43:48 -3052.521455 0.1047 MDMin: 102 21:43:48 -3052.521936 0.0711 MDMin: 103 21:43:48 -3052.521613 0.1572 MDMin: 104 21:43:49 -3052.521918 0.1233 MDMin: 105 21:43:49 -3052.522627 0.1290 MDMin: 106 21:43:49 -3052.522907 0.1171 MDMin: 107 21:43:49 -3052.523174 0.1025 MDMin: 108 21:43:49 -3052.523558 0.0781 MDMin: 109 21:43:49 -3052.523282 0.0718 MDMin: 110 21:43:49 -3052.522455 0.0783 MDMin: 111 21:43:50 -3052.521329 0.0838 MDMin: 112 21:43:50 -3052.520107 0.0776 MDMin: 113 21:43:50 -3052.519232 0.0577 MDMin: 114 21:43:50 -3052.518911 0.0522 MDMin: 115 21:43:50 -3052.517589 0.1784 MDMin: 116 21:43:50 -3052.517748 0.0999 MDMin: 117 21:43:51 -3052.517339 0.0882 MDMin: 118 21:43:51 -3052.517481 0.1073 MDMin: 119 21:43:51 -3052.518624 0.1313 MDMin: 120 21:43:51 -3052.518030 0.1180 MDMin: 121 21:43:51 -3052.518436 0.0973 MDMin: 122 21:43:52 -3052.518896 0.0654 MDMin: 123 21:43:52 -3052.518578 0.0712 MDMin: 124 21:43:52 -3052.517751 0.0792 MDMin: 125 21:43:52 -3052.516733 0.0691 MDMin: 126 21:43:53 -3052.515831 0.0495 MDMin: 127 21:43:53 -3052.515450 0.0434 MDMin: 128 21:43:53 -3052.514970 0.0348 MDMin: 129 21:43:53 -3052.513752 0.1861 MDMin: 130 21:43:53 -3052.514117 0.1053 MDMin: 131 21:43:53 -3052.514129 0.0957 MDMin: 132 21:43:54 -3052.514785 0.1134 MDMin: 133 21:43:54 -3052.515983 0.1177 MDMin: 134 21:43:54 -3052.516518 0.0913 MDMin: 135 21:43:54 -3052.516958 0.0549 MDMin: 136 21:43:54 -3052.516308 0.1678 MDMin: 137 21:43:54 -3052.516521 0.1280 MDMin: 138 21:43:55 -3052.516818 0.1086 MDMin: 139 21:43:55 -3052.517615 0.1378 MDMin: 140 21:43:55 -3052.517355 0.1159 MDMin: 141 21:43:55 -3052.517739 0.0949 MDMin: 142 21:43:55 -3052.518127 0.0645 MDMin: 143 21:43:56 -3052.517730 0.0682 MDMin: 144 21:43:56 -3052.516871 0.0753 MDMin: 145 21:43:56 -3052.515869 0.0692 MDMin: 146 21:43:56 -3052.514996 0.0548 MDMin: 147 21:43:56 -3052.514548 0.0465 MDMin: 148 21:43:56 -3052.514036 0.0381 MDMin: 149 21:43:56 -3052.513009 0.1827 MDMin: 150 21:43:57 -3052.513455 0.1050 MDMin: 151 21:43:57 -3052.513669 0.1001 MDMin: 152 21:43:57 -3052.514565 0.1198 MDMin: 153 21:43:57 -3052.514929 0.1156 MDMin: 154 21:43:57 -3052.515415 0.0899 MDMin: 155 21:43:57 -3052.515795 0.0551 MDMin: 156 21:43:58 -3052.515375 0.0618 MDMin: 157 21:43:58 -3052.514623 0.0579 MDMin: 158 21:43:58 -3052.513837 0.0458 MDMin: 159 21:43:58 -3052.512895 0.1778 MDMin: 160 21:43:59 -3052.513305 0.1165 MDMin: 161 21:43:59 -3052.513706 0.1022 MDMin: 162 21:43:59 -3052.514577 0.1251 MDMin: 163 21:43:59 -3052.514624 0.1127 MDMin: 164 21:43:59 -3052.515073 0.0877 MDMin: 165 21:43:59 -3052.515404 0.0552 MDMin: 166 21:43:59 -3052.514933 0.0628 MDMin: 167 21:44:00 -3052.514136 0.0612 MDMin: 168 21:44:00 -3052.513289 0.0490 MDMin: 169 21:44:00 -3052.512597 0.0393 MDMin: 170 21:44:00 -3052.511922 0.1783 MDMin: 171 21:44:00 -3052.512462 0.1000 MDMin: 172 21:44:01 -3052.512912 0.1091 MDMin: 173 21:44:01 -3052.514261 0.1327 MDMin: 174 21:44:01 -3052.513584 0.1139 MDMin: 175 21:44:01 -3052.514012 0.0896 MDMin: 176 21:44:01 -3052.514340 0.0558 MDMin: 177 21:44:01 -3052.513879 0.0626 MDMin: 178 21:44:01 -3052.513081 0.0646 MDMin: 179 21:44:01 -3052.512248 0.0545 MDMin: 180 21:44:02 -3052.511560 0.0448 MDMin: 181 21:44:02 -3052.511072 0.0373 MDMin: 182 21:44:02 -3052.510473 0.0293 MDMin: 183 21:44:02 -3052.509645 0.1829 MDMin: 184 21:44:02 -3052.510275 0.1044 MDMin: 185 21:44:02 -3052.510946 0.1110 MDMin: 186 21:44:02 -3052.512529 0.1324 MDMin: 187 21:44:03 -3052.511744 0.1133 MDMin: 188 21:44:03 -3052.512201 0.0868 MDMin: 189 21:44:03 -3052.512495 0.0519 MDMin: 190 21:44:03 -3052.512008 0.0594 MDMin: 191 21:44:03 -3052.511237 0.0586 MDMin: 192 21:44:03 -3052.510466 0.0492 MDMin: 193 21:44:03 -3052.509829 0.0407 MDMin: 194 21:44:03 -3052.509315 0.0335 MDMin: 195 21:44:04 -3052.508694 0.0259 MDMin: 196 21:44:04 -3052.507939 0.0178 MDMin: 197 21:44:04 -3052.506223 0.1872 MDMin: 198 21:44:04 -3052.506996 0.1058 MDMin: 199 21:44:04 -3052.508048 0.1189 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3052.482036 Iterations: 16 Function evaluations: 32 Formation Energy: 3.09795321516 Migration Energy: 0.741425327397 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 21:44:06 -4853.185954 0.7786 MDMin: 1 21:44:07 -4853.277551 0.6505 MDMin: 2 21:44:07 -4853.446855 0.4223 MDMin: 3 21:44:07 -4853.547833 0.3235 MDMin: 4 21:44:07 -4853.587276 0.3837 MDMin: 5 21:44:07 -4853.607737 0.2330 MDMin: 6 21:44:08 -4853.614386 0.1841 MDMin: 7 21:44:08 -4853.622562 0.1603 MDMin: 8 21:44:08 -4853.629273 0.1805 MDMin: 9 21:44:08 -4853.637230 0.1365 MDMin: 10 21:44:08 -4853.641207 0.1126 MDMin: 11 21:44:09 -4853.643601 0.1493 MDMin: 12 21:44:09 -4853.648073 0.1300 MDMin: 13 21:44:09 -4853.651591 0.1326 MDMin: 14 21:44:09 -4853.655311 0.1061 MDMin: 15 21:44:10 -4853.658433 0.0680 MDMin: 16 21:44:10 -4853.660354 0.0531 MDMin: 17 21:44:10 -4853.661595 0.1836 MDMin: 18 21:44:10 -4853.663992 0.1312 MDMin: 19 21:44:10 -4853.667725 0.1037 MDMin: 20 21:44:11 -4853.669538 0.1540 MDMin: 21 21:44:11 -4853.671942 0.1071 MDMin: 22 21:44:11 -4853.674509 0.0645 MDMin: 23 21:44:11 -4853.675853 0.0572 MDMin: 24 21:44:11 -4853.676500 0.0540 MDMin: 25 21:44:12 -4853.676820 0.0516 MDMin: 26 21:44:12 -4853.677117 0.0522 MDMin: 27 21:44:12 -4853.677375 0.0525 MDMin: 28 21:44:12 -4853.677585 0.0564 MDMin: 29 21:44:12 -4853.677725 0.0605 MDMin: 30 21:44:13 -4853.677826 0.0643 MDMin: 31 21:44:13 -4853.677937 0.0681 MDMin: 32 21:44:13 -4853.678066 0.0638 MDMin: 33 21:44:13 -4853.678215 0.0520 MDMin: 34 21:44:13 -4853.677904 0.2049 MDMin: 35 21:44:14 -4853.678050 0.1045 MDMin: 36 21:44:14 -4853.677683 0.0828 MDMin: 37 21:44:14 -4853.678855 0.1012 MDMin: 38 21:44:14 -4853.681350 0.1221 MDMin: 39 21:44:14 -4853.681051 0.1296 MDMin: 40 21:44:15 -4853.682556 0.0808 MDMin: 41 21:44:15 -4853.683231 0.0670 MDMin: 42 21:44:15 -4853.683102 0.0745 MDMin: 43 21:44:15 -4853.682699 0.0748 MDMin: 44 21:44:15 -4853.682389 0.0720 MDMin: 45 21:44:16 -4853.682263 0.0656 MDMin: 46 21:44:16 -4853.682120 0.0549 MDMin: 47 21:44:16 -4853.681909 0.0404 MDMin: 48 21:44:16 -4853.681619 0.0254 MDMin: 49 21:44:16 -4853.680004 0.2101 MDMin: 50 21:44:17 -4853.680135 0.1152 MDMin: 51 21:44:17 -4853.679984 0.0899 MDMin: 52 21:44:17 -4853.680986 0.1035 MDMin: 53 21:44:17 -4853.682872 0.1200 MDMin: 54 21:44:18 -4853.684191 0.1277 MDMin: 55 21:44:18 -4853.685164 0.0913 MDMin: 56 21:44:18 -4853.685874 0.0644 MDMin: 57 21:44:18 -4853.685700 0.0664 MDMin: 58 21:44:18 -4853.685134 0.0678 MDMin: 59 21:44:19 -4853.684492 0.0492 MDMin: 60 21:44:19 -4853.683254 0.1986 MDMin: 61 21:44:19 -4853.683532 0.1400 MDMin: 62 21:44:19 -4853.683662 0.0865 MDMin: 63 21:44:19 -4853.684075 0.1040 MDMin: 64 21:44:20 -4853.685542 0.1264 MDMin: 65 21:44:20 -4853.685913 0.1260 MDMin: 66 21:44:20 -4853.686657 0.0952 MDMin: 67 21:44:20 -4853.687296 0.0565 MDMin: 68 21:44:20 -4853.687095 0.0685 MDMin: 69 21:44:21 -4853.686474 0.0718 MDMin: 70 21:44:21 -4853.685789 0.0583 MDMin: 71 21:44:21 -4853.685338 0.0450 MDMin: 72 21:44:21 -4853.685108 0.0400 MDMin: 73 21:44:21 -4853.683936 0.1941 MDMin: 74 21:44:22 -4853.684237 0.1019 MDMin: 75 21:44:22 -4853.684248 0.0969 MDMin: 76 21:44:22 -4853.685272 0.1152 MDMin: 77 21:44:22 -4853.686819 0.1232 MDMin: 78 21:44:22 -4853.687553 0.0917 MDMin: 79 21:44:23 -4853.687985 0.1532 MDMin: 80 21:44:23 -4853.688295 0.1188 MDMin: 81 21:44:23 -4853.689045 0.1286 MDMin: 82 21:44:23 -4853.689376 0.1226 MDMin: 83 21:44:23 -4853.689738 0.1067 MDMin: 84 21:44:24 -4853.690340 0.0630 MDMin: 85 21:44:24 -4853.690254 0.0630 MDMin: 86 21:44:24 -4853.689570 0.0731 MDMin: 87 21:44:24 -4853.688633 0.0684 MDMin: 88 21:44:24 -4853.687572 0.1791 MDMin: 89 21:44:25 -4853.687731 0.1262 MDMin: 90 21:44:25 -4853.687757 0.0895 MDMin: 91 21:44:25 -4853.688109 0.1113 MDMin: 92 21:44:25 -4853.688964 0.1159 MDMin: 93 21:44:25 -4853.689533 0.0887 MDMin: 94 21:44:26 -4853.689981 0.0576 MDMin: 95 21:44:26 -4853.689076 0.1704 MDMin: 96 21:44:26 -4853.689265 0.1310 MDMin: 97 21:44:26 -4853.689546 0.1098 MDMin: 98 21:44:26 -4853.690445 0.1366 MDMin: 99 21:44:27 -4853.690474 0.1167 MDMin: 100 21:44:27 -4853.690874 0.0958 MDMin: 101 21:44:27 -4853.691292 0.0660 MDMin: 102 21:44:27 -4853.690950 0.0690 MDMin: 103 21:44:27 -4853.690124 0.0768 MDMin: 104 21:44:28 -4853.689139 0.0748 MDMin: 105 21:44:28 -4853.688261 0.0592 MDMin: 106 21:44:28 -4853.687827 0.0502 MDMin: 107 21:44:28 -4853.687375 0.0417 MDMin: 108 21:44:28 -4853.686725 0.0303 MDMin: 109 21:44:29 -4853.684223 0.1889 MDMin: 110 21:44:29 -4853.684611 0.1112 MDMin: 111 21:44:29 -4853.684846 0.0977 MDMin: 112 21:44:29 -4853.685760 0.1145 MDMin: 113 21:44:29 -4853.687785 0.1376 MDMin: 114 21:44:30 -4853.687076 0.1176 MDMin: 115 21:44:30 -4853.687518 0.0940 MDMin: 116 21:44:30 -4853.687939 0.0600 MDMin: 117 21:44:30 -4853.687583 0.0665 MDMin: 118 21:44:31 -4853.686780 0.0731 MDMin: 119 21:44:31 -4853.685877 0.0642 MDMin: 120 21:44:31 -4853.685244 0.0515 MDMin: 121 21:44:31 -4853.684923 0.0462 MDMin: 122 21:44:31 -4853.684377 0.0362 MDMin: 123 21:44:32 -4853.683543 0.0233 MDMin: 124 21:44:32 -4853.682023 0.1931 MDMin: 125 21:44:32 -4853.682569 0.1150 MDMin: 126 21:44:32 -4853.683151 0.1040 MDMin: 127 21:44:32 -4853.684504 0.1210 MDMin: 128 21:44:33 -4853.685155 0.1158 MDMin: 129 21:44:33 -4853.685714 0.0865 MDMin: 130 21:44:33 -4853.686075 0.0496 MDMin: 131 21:44:33 -4853.685639 0.0548 MDMin: 132 21:44:33 -4853.684921 0.0489 MDMin: 133 21:44:34 -4853.684215 0.0383 MDMin: 134 21:44:34 -4853.683337 0.1815 MDMin: 135 21:44:34 -4853.683855 0.1139 MDMin: 136 21:44:34 -4853.684490 0.1091 MDMin: 137 21:44:34 -4853.685885 0.1322 MDMin: 138 21:44:35 -4853.685480 0.1134 MDMin: 139 21:44:35 -4853.685948 0.0874 MDMin: 140 21:44:35 -4853.686277 0.0529 MDMin: 141 21:44:35 -4853.685811 0.0604 MDMin: 142 21:44:35 -4853.685033 0.0612 MDMin: 143 21:44:36 -4853.684233 0.0509 MDMin: 144 21:44:36 -4853.683580 0.0418 MDMin: 145 21:44:36 -4853.683113 0.0347 MDMin: 146 21:44:36 -4853.682529 0.0271 MDMin: 147 21:44:36 -4853.681266 0.1856 MDMin: 148 21:44:37 -4853.681934 0.1055 MDMin: 149 21:44:37 -4853.682734 0.1135 MDMin: 150 21:44:37 -4853.684591 0.1354 MDMin: 151 21:44:37 -4853.684086 0.1138 MDMin: 152 21:44:37 -4853.684562 0.0865 MDMin: 153 21:44:38 -4853.684859 0.0504 MDMin: 154 21:44:38 -4853.684376 0.0579 MDMin: 155 21:44:38 -4853.683618 0.0583 MDMin: 156 21:44:38 -4853.682873 0.0499 MDMin: 157 21:44:39 -4853.682257 0.0417 MDMin: 158 21:44:39 -4853.681750 0.0345 MDMin: 159 21:44:39 -4853.681146 0.0269 MDMin: 160 21:44:39 -4853.680422 0.0187 MDMin: 161 21:44:39 -4853.679111 0.1879 MDMin: 162 21:44:39 -4853.679886 0.1067 MDMin: 163 21:44:40 -4853.680987 0.1194 MDMin: 164 21:44:40 -4853.683070 0.1071 MDMin: 165 21:44:40 -4853.683460 0.0829 MDMin: 166 21:44:40 -4853.683766 0.0366 MDMin: 167 21:44:40 -4853.683250 0.1724 MDMin: 168 21:44:41 -4853.683662 0.1301 MDMin: 169 21:44:41 -4853.684586 0.1262 MDMin: 170 21:44:41 -4853.685541 0.1116 MDMin: 171 21:44:41 -4853.685819 0.0949 MDMin: 172 21:44:42 -4853.686184 0.0490 MDMin: 173 21:44:42 -4853.685769 0.0486 MDMin: 174 21:44:42 -4853.684984 0.0521 MDMin: 175 21:44:42 -4853.683918 0.1682 MDMin: 176 21:44:42 -4853.684418 0.1175 MDMin: 177 21:44:43 -4853.685306 0.1240 MDMin: 178 21:44:43 -4853.686125 0.1079 MDMin: 179 21:44:43 -4853.686383 0.0914 MDMin: 180 21:44:43 -4853.686704 0.0462 MDMin: 181 21:44:43 -4853.686232 0.0498 MDMin: 182 21:44:44 -4853.685440 0.0529 MDMin: 183 21:44:44 -4853.684408 0.1667 MDMin: 184 21:44:44 -4853.684893 0.1161 MDMin: 185 21:44:44 -4853.685736 0.1232 MDMin: 186 21:44:44 -4853.686463 0.1064 MDMin: 187 21:44:45 -4853.686709 0.0901 MDMin: 188 21:44:45 -4853.687001 0.0463 MDMin: 189 21:44:45 -4853.686501 0.0500 MDMin: 190 21:44:45 -4853.685698 0.0530 MDMin: 191 21:44:45 -4853.684665 0.1652 MDMin: 192 21:44:46 -4853.685135 0.1154 MDMin: 193 21:44:46 -4853.685948 0.1229 MDMin: 194 21:44:46 -4853.686631 0.1055 MDMin: 195 21:44:46 -4853.686868 0.0893 MDMin: 196 21:44:46 -4853.687140 0.0461 MDMin: 197 21:44:47 -4853.686620 0.0497 MDMin: 198 21:44:47 -4853.685810 0.0527 MDMin: 199 21:44:47 -4853.684749 0.1641 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4853.658106 Iterations: 15 Function evaluations: 30 Formation Energy: 3.09699611009 Migration Energy: 0.739489030232 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7356998555540031, 3.100159297526943] [6, 0.7414253273973372, 3.097953215155485] [7, 0.7394890302321073, 3.096996110094551] [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: [0.7356998555540031, 0.7414253273973372] Fitting Results: (array([ 0.74928999, -1.69876637]), 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: [0.7414253273973372, 0.7394890302321073] Fitting Results: (array([0.7361958 , 1.12957783]), 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: [0.7356998555540031, 0.7414253273973372, 0.7394890302321073] Fitting Results: (array([ 0.74341989, -0.87779989]), array([6.65030041e-06]), 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: [3.100159297526943, 3.097953215155485] Fitting Results: (array([3.09492288, 0.65455191]), 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: [3.097953215155485, 3.096996110094551] Fitting Results: (array([3.09536828, 0.55834645]), 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: [3.100159297526943, 3.097953215155485, 3.096996110094551] Fitting Results: (array([3.09512255, 0.62662693]), array([7.69442485e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7361958004077794, 0.007224096858146381] Vacancy Formation Energy: [3.095368277864933, 0.0002457638333120922] FIRE Uncertainty: 4.32043361798e-06 [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" 0.7361958004077794 "source-unit" "eV" "source-std-uncert-value" 0.007224096858146381 } "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" 3.30789890885 "source-unit" "angstrom" } "host-b" { "source-value" 3.30789890885 "source-unit" "angstrom" } "host-c" { "source-value" 3.30789890885 "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" [ "Nb" ] } } { "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" 3.095368277864933 "source-unit" "eV" "source-std-uncert-value" 0.0002457638333120922 } "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" 3.30789890885 "source-unit" "angstrom" } "host-b" { "source-value" 3.30789890885 "source-unit" "angstrom" } "host-c" { "source-value" 3.30789890885 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.18246596010759 "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" 3.30789890885 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.30789890885 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.30789890885 "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" [ "Nb" ] } } ]