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: W EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000 bcc [3.1399998813867573] 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 12:07:15 -2210.093241 2.6354 MDMin: 1 12:07:15 -2210.501715 0.8366 MDMin: 2 12:07:16 -2210.713214 1.0751 MDMin: 3 12:07:16 -2210.740889 1.7446 MDMin: 4 12:07:17 -2210.745051 0.6151 MDMin: 5 12:07:18 -2210.748377 0.7054 MDMin: 6 12:07:18 -2210.749625 0.4331 MDMin: 7 12:07:19 -2210.750645 0.4607 MDMin: 8 12:07:20 -2210.751501 0.5465 MDMin: 9 12:07:21 -2210.752097 0.5028 MDMin: 10 12:07:22 -2210.752500 0.3362 MDMin: 11 12:07:23 -2210.752797 0.1790 MDMin: 12 12:07:24 -2210.753099 0.1479 MDMin: 13 12:07:25 -2210.753434 0.2223 MDMin: 14 12:07:26 -2210.753662 0.2495 MDMin: 15 12:07:27 -2210.753805 0.1424 MDMin: 16 12:07:28 -2210.753918 0.0665 MDMin: 17 12:07:29 -2210.754091 0.0995 MDMin: 18 12:07:30 -2210.754238 0.1708 MDMin: 19 12:07:31 -2210.754319 0.1354 MDMin: 20 12:07:32 -2210.754374 0.0589 MDMin: 21 12:07:32 -2210.754435 0.0415 MDMin: 22 12:07:33 -2210.754522 0.0813 MDMin: 23 12:07:34 -2210.754579 0.1107 MDMin: 24 12:07:34 -2210.754612 0.0665 MDMin: 25 12:07:35 -2210.754637 0.0248 MDMin: 26 12:07:36 -2210.754678 0.0397 MDMin: 27 12:07:37 -2210.754718 0.0738 MDMin: 28 12:07:38 -2210.754739 0.0659 MDMin: 29 12:07:39 -2210.754752 0.0246 MDMin: 30 12:07:40 -2210.754768 0.0190 MDMin: 31 12:07:41 -2210.754792 0.0372 MDMin: 32 12:07:42 -2210.754808 0.0559 MDMin: 33 12:07:43 -2210.754817 0.0318 MDMin: 34 12:07:43 -2210.754824 0.0130 MDMin: 35 12:07:44 -2210.754836 0.0194 MDMin: 36 12:07:45 -2210.754847 0.0389 MDMin: 37 12:07:46 -2210.754853 0.0339 MDMin: 38 12:07:46 -2210.754857 0.0135 MDMin: 39 12:07:47 -2210.754862 0.0102 MDMin: 40 12:07:48 -2210.754870 0.0216 MDMin: 41 12:07:49 -2210.754875 0.0304 MDMin: 42 12:07:50 -2210.754878 0.0184 MDMin: 43 12:07:51 -2210.754880 0.0067 MDMin: 44 12:07:51 -2210.754885 0.0120 MDMin: 45 12:07:52 -2210.754889 0.0245 MDMin: 46 12:07:53 -2210.754892 0.0229 MDMin: 47 12:07:54 -2210.754893 0.0084 MDMin: 48 12:07:54 -2210.754895 0.0077 MDMin: 49 12:07:55 -2210.754898 0.0154 MDMin: 50 12:07:56 -2210.754901 0.0226 MDMin: 51 12:07:57 -2210.754902 0.0142 MDMin: 52 12:07:57 -2210.754903 0.0091 MDMin: 53 12:07:58 -2210.754906 0.0096 MDMin: 54 12:07:59 -2210.754908 0.0215 MDMin: 55 12:08:00 -2210.754910 0.0214 MDMin: 56 12:08:01 -2210.754910 0.0110 MDMin: 57 12:08:02 -2210.754912 0.0114 MDMin: 58 12:08:02 -2210.754914 0.0161 MDMin: 59 12:08:03 -2210.754915 0.0236 MDMin: 60 12:08:04 -2210.754916 0.0162 MDMin: 61 12:08:05 -2210.754917 0.0134 MDMin: 62 12:08:05 -2210.754919 0.0141 MDMin: 63 12:08:06 -2210.754920 0.0267 MDMin: 64 12:08:07 -2210.754921 0.0292 MDMin: 65 12:08:08 -2210.754922 0.0158 MDMin: 66 12:08:09 -2210.754923 0.0169 MDMin: 67 12:08:09 -2210.754924 0.0360 MDMin: 68 12:08:10 -2210.754925 0.0576 MDMin: 69 12:08:11 -2210.754926 0.0557 MDMin: 70 12:08:12 -2210.754927 0.0411 MDMin: 71 12:08:13 -2210.754928 0.0377 MDMin: 72 12:08:14 -2210.754928 0.0484 MDMin: 73 12:08:15 -2210.754929 0.0632 MDMin: 74 12:08:16 -2210.754930 0.0685 MDMin: 75 12:08:16 -2210.754931 0.0601 MDMin: 76 12:08:17 -2210.754931 0.0463 MDMin: 77 12:08:17 -2210.754932 0.0415 MDMin: 78 12:08:18 -2210.754933 0.0510 MDMin: 79 12:08:19 -2210.754933 0.0660 MDMin: 80 12:08:19 -2210.754934 0.0728 MDMin: 81 12:08:20 -2210.754935 0.0657 MDMin: 82 12:08:21 -2210.754935 0.0519 MDMin: 83 12:08:21 -2210.754936 0.0457 MDMin: 84 12:08:23 -2210.754936 0.0542 MDMin: 85 12:08:24 -2210.754937 0.0694 MDMin: 86 12:08:25 -2210.754938 0.0773 MDMin: 87 12:08:26 -2210.754938 0.0712 MDMin: 88 12:08:27 -2210.754939 0.0574 MDMin: 89 12:08:27 -2210.754939 0.0502 MDMin: 90 12:08:29 -2210.754940 0.0577 MDMin: 91 12:08:30 -2210.754940 0.0730 MDMin: 92 12:08:31 -2210.754941 0.0817 MDMin: 93 12:08:32 -2210.754941 0.0767 MDMin: 94 12:08:34 -2210.754942 0.0630 MDMin: 95 12:08:35 -2210.754942 0.0549 MDMin: 96 12:08:36 -2210.754943 0.0614 MDMin: 97 12:08:37 -2210.754943 0.0767 MDMin: 98 12:08:39 -2210.754944 0.0863 MDMin: 99 12:08:40 -2210.754944 0.0822 MDMin: 100 12:08:41 -2210.754944 0.0688 MDMin: 101 12:08:42 -2210.754945 0.0600 MDMin: 102 12:08:43 -2210.754945 0.0657 MDMin: 103 12:08:43 -2210.754946 0.0809 MDMin: 104 12:08:44 -2210.754946 0.0913 MDMin: 105 12:08:45 -2210.754946 0.0882 MDMin: 106 12:08:46 -2210.754947 0.0751 MDMin: 107 12:08:47 -2210.754947 0.0657 MDMin: 108 12:08:48 -2210.754947 0.0706 MDMin: 109 12:08:49 -2210.754948 0.0858 MDMin: 110 12:08:50 -2210.754948 0.0970 MDMin: 111 12:08:51 -2210.754948 0.0950 MDMin: 112 12:08:52 -2210.754948 0.0823 MDMin: 113 12:08:54 -2210.754949 0.0724 MDMin: 114 12:08:55 -2210.754949 0.0765 MDMin: 115 12:08:55 -2210.754949 0.0917 MDMin: 116 12:08:56 -2210.754949 0.1036 MDMin: 117 12:08:58 -2210.754950 0.1027 MDMin: 118 12:08:58 -2210.754950 0.0906 MDMin: 119 12:09:00 -2210.754950 0.0804 MDMin: 120 12:09:01 -2210.754950 0.0837 MDMin: 121 12:09:02 -2210.754950 0.0988 MDMin: 122 12:09:03 -2210.754950 0.1114 MDMin: 123 12:09:05 -2210.754950 0.1118 MDMin: 124 12:09:06 -2210.754951 0.1003 MDMin: 125 12:09:07 -2210.754951 0.0898 MDMin: 126 12:09:09 -2210.754951 0.0923 MDMin: 127 12:09:10 -2210.754951 0.1073 MDMin: 128 12:09:11 -2210.754951 0.1207 MDMin: 129 12:09:13 -2210.754951 0.1223 MDMin: 130 12:09:14 -2210.754951 0.1115 MDMin: 131 12:09:15 -2210.754951 0.1008 MDMin: 132 12:09:15 -2210.754951 0.1025 MDMin: 133 12:09:16 -2210.754951 0.1173 MDMin: 134 12:09:17 -2210.754951 0.1314 MDMin: 135 12:09:18 -2210.754951 0.1343 MDMin: 136 12:09:18 -2210.754950 0.1243 MDMin: 137 12:09:18 -2210.754950 0.1132 MDMin: 138 12:09:19 -2210.754950 0.1142 MDMin: 139 12:09:20 -2210.754950 0.1285 MDMin: 140 12:09:21 -2210.754950 0.1432 MDMin: 141 12:09:22 -2210.754950 0.1472 MDMin: 142 12:09:23 -2210.754950 0.1378 MDMin: 143 12:09:24 -2210.754949 0.1263 MDMin: 144 12:09:25 -2210.754949 0.1262 MDMin: 145 12:09:26 -2210.754949 0.1399 MDMin: 146 12:09:27 -2210.754949 0.1547 MDMin: 147 12:09:29 -2210.754949 0.1593 MDMin: 148 12:09:30 -2210.754948 0.1502 MDMin: 149 12:09:32 -2210.754948 0.1379 MDMin: 150 12:09:34 -2210.754948 0.1366 MDMin: 151 12:09:36 -2210.754947 0.1492 MDMin: 152 12:09:37 -2210.754947 0.1639 MDMin: 153 12:09:38 -2210.754947 0.1687 MDMin: 154 12:09:39 -2210.754946 0.1596 MDMin: 155 12:09:41 -2210.754946 0.1464 MDMin: 156 12:09:42 -2210.754946 0.1437 MDMin: 157 12:09:43 -2210.754945 0.1552 MDMin: 158 12:09:44 -2210.754945 0.1693 MDMin: 159 12:09:45 -2210.754944 0.1740 MDMin: 160 12:09:47 -2210.754944 0.1645 MDMin: 161 12:09:48 -2210.754943 0.1503 MDMin: 162 12:09:49 -2210.754943 0.1462 MDMin: 163 12:09:50 -2210.754942 0.1563 MDMin: 164 12:09:51 -2210.754942 0.1697 MDMin: 165 12:09:52 -2210.754941 0.1740 MDMin: 166 12:09:54 -2210.754941 0.1639 MDMin: 167 12:09:55 -2210.754940 0.1487 MDMin: 168 12:09:56 -2210.754940 0.1432 MDMin: 169 12:09:57 -2210.754939 0.1522 MDMin: 170 12:09:57 -2210.754938 0.1648 MDMin: 171 12:09:58 -2210.754938 0.1687 MDMin: 172 12:09:59 -2210.754937 0.1581 MDMin: 173 12:10:01 -2210.754937 0.1419 MDMin: 174 12:10:02 -2210.754936 0.1352 MDMin: 175 12:10:03 -2210.754935 0.1433 MDMin: 176 12:10:04 -2210.754935 0.1555 MDMin: 177 12:10:05 -2210.754934 0.1591 MDMin: 178 12:10:06 -2210.754933 0.1480 MDMin: 179 12:10:07 -2210.754932 0.1312 MDMin: 180 12:10:08 -2210.754932 0.1237 MDMin: 181 12:10:09 -2210.754931 0.1312 MDMin: 182 12:10:09 -2210.754930 0.1430 MDMin: 183 12:10:10 -2210.754929 0.1466 MDMin: 184 12:10:11 -2210.754929 0.1354 MDMin: 185 12:10:12 -2210.754928 0.1183 MDMin: 186 12:10:13 -2210.754927 0.1102 MDMin: 187 12:10:14 -2210.754926 0.1174 MDMin: 188 12:10:15 -2210.754925 0.1293 MDMin: 189 12:10:16 -2210.754924 0.1331 MDMin: 190 12:10:17 -2210.754924 0.1221 MDMin: 191 12:10:18 -2210.754923 0.1048 MDMin: 192 12:10:20 -2210.754922 0.0964 MDMin: 193 12:10:21 -2210.754921 0.1033 MDMin: 194 12:10:22 -2210.754920 0.1153 MDMin: 195 12:10:23 -2210.754919 0.1196 MDMin: 196 12:10:24 -2210.754918 0.1088 MDMin: 197 12:10:24 -2210.754917 0.0915 MDMin: 198 12:10:25 -2210.754916 0.0828 MDMin: 199 12:10:26 -2210.754915 0.0896 MDMin: 200 12:10:27 -2210.754914 0.1018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2210.753639 Iterations: 16 Function evaluations: 32 Formation Energy: 3.485212799612327 Migration Energy: 1.8561702691413302 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:10:30 -3829.890315 2.6353 MDMin: 1 12:10:31 -3830.298692 0.8366 MDMin: 2 12:10:32 -3830.509942 1.0731 MDMin: 3 12:10:34 -3830.537633 1.7421 MDMin: 4 12:10:35 -3830.541819 0.6200 MDMin: 5 12:10:35 -3830.545093 0.6869 MDMin: 6 12:10:37 -3830.546347 0.4278 MDMin: 7 12:10:37 -3830.547378 0.4575 MDMin: 8 12:10:38 -3830.548240 0.5476 MDMin: 9 12:10:39 -3830.548839 0.5030 MDMin: 10 12:10:41 -3830.549247 0.3361 MDMin: 11 12:10:42 -3830.549551 0.1805 MDMin: 12 12:10:43 -3830.549863 0.1494 MDMin: 13 12:10:44 -3830.550212 0.2255 MDMin: 14 12:10:45 -3830.550456 0.2542 MDMin: 15 12:10:47 -3830.550612 0.1499 MDMin: 16 12:10:48 -3830.550737 0.0699 MDMin: 17 12:10:49 -3830.550929 0.1041 MDMin: 18 12:10:50 -3830.551102 0.1791 MDMin: 19 12:10:52 -3830.551201 0.1483 MDMin: 20 12:10:53 -3830.551268 0.0645 MDMin: 21 12:10:54 -3830.551345 0.0471 MDMin: 22 12:10:55 -3830.551457 0.0915 MDMin: 23 12:10:55 -3830.551534 0.1263 MDMin: 24 12:10:56 -3830.551580 0.0791 MDMin: 25 12:10:57 -3830.551617 0.0299 MDMin: 26 12:10:58 -3830.551676 0.0469 MDMin: 27 12:10:59 -3830.551736 0.0890 MDMin: 28 12:11:00 -3830.551770 0.0827 MDMin: 29 12:11:00 -3830.551792 0.0311 MDMin: 30 12:11:01 -3830.551818 0.0246 MDMin: 31 12:11:03 -3830.551859 0.0488 MDMin: 32 12:11:03 -3830.551887 0.0731 MDMin: 33 12:11:04 -3830.551903 0.0432 MDMin: 34 12:11:05 -3830.551916 0.0176 MDMin: 35 12:11:05 -3830.551939 0.0267 MDMin: 36 12:11:06 -3830.551961 0.0537 MDMin: 37 12:11:07 -3830.551974 0.0482 MDMin: 38 12:11:08 -3830.551982 0.0191 MDMin: 39 12:11:09 -3830.551993 0.0148 MDMin: 40 12:11:10 -3830.552009 0.0309 MDMin: 41 12:11:11 -3830.552020 0.0437 MDMin: 42 12:11:12 -3830.552026 0.0264 MDMin: 43 12:11:13 -3830.552031 0.0095 MDMin: 44 12:11:15 -3830.552041 0.0170 MDMin: 45 12:11:16 -3830.552051 0.0348 MDMin: 46 12:11:17 -3830.552056 0.0318 MDMin: 47 12:11:17 -3830.552060 0.0115 MDMin: 48 12:11:19 -3830.552065 0.0101 MDMin: 49 12:11:19 -3830.552072 0.0202 MDMin: 50 12:11:21 -3830.552076 0.0295 MDMin: 51 12:11:22 -3830.552079 0.0173 MDMin: 52 12:11:22 -3830.552082 0.0069 MDMin: 53 12:11:23 -3830.552087 0.0115 MDMin: 54 12:11:25 -3830.552092 0.0256 MDMin: 55 12:11:25 -3830.552094 0.0236 MDMin: 56 12:11:27 -3830.552096 0.0088 MDMin: 57 12:11:28 -3830.552098 0.0084 MDMin: 58 12:11:29 -3830.552102 0.0172 MDMin: 59 12:11:30 -3830.552105 0.0253 MDMin: 60 12:11:31 -3830.552106 0.0166 MDMin: 61 12:11:32 -3830.552108 0.0098 MDMin: 62 12:11:33 -3830.552110 0.0158 MDMin: 63 12:11:33 -3830.552113 0.0390 MDMin: 64 12:11:35 -3830.552115 0.0470 MDMin: 65 12:11:36 -3830.552116 0.0292 MDMin: 66 12:11:37 -3830.552117 0.0268 MDMin: 67 12:11:38 -3830.552118 0.0464 MDMin: 68 12:11:40 -3830.552120 0.0706 MDMin: 69 12:11:41 -3830.552121 0.0772 MDMin: 70 12:11:42 -3830.552122 0.0613 MDMin: 71 12:11:42 -3830.552123 0.0440 MDMin: 72 12:11:43 -3830.552124 0.0360 MDMin: 73 12:11:44 -3830.552125 0.0454 MDMin: 74 12:11:45 -3830.552126 0.0633 MDMin: 75 12:11:46 -3830.552127 0.0734 MDMin: 76 12:11:47 -3830.552127 0.0674 MDMin: 77 12:11:48 -3830.552128 0.0503 MDMin: 78 12:11:49 -3830.552129 0.0404 MDMin: 79 12:11:50 -3830.552130 0.0478 MDMin: 80 12:11:51 -3830.552131 0.0657 MDMin: 81 12:11:52 -3830.552132 0.0777 MDMin: 82 12:11:53 -3830.552132 0.0738 MDMin: 83 12:11:54 -3830.552133 0.0573 MDMin: 84 12:11:56 -3830.552134 0.0458 MDMin: 85 12:11:57 -3830.552134 0.0512 MDMin: 86 12:11:58 -3830.552135 0.0688 MDMin: 87 12:11:58 -3830.552136 0.0824 MDMin: 88 12:11:59 -3830.552137 0.0805 MDMin: 89 12:12:00 -3830.552137 0.0648 MDMin: 90 12:12:01 -3830.552138 0.0519 MDMin: 91 12:12:01 -3830.552138 0.0554 MDMin: 92 12:12:02 -3830.552139 0.0725 MDMin: 93 12:12:03 -3830.552140 0.0874 MDMin: 94 12:12:04 -3830.552140 0.0874 MDMin: 95 12:12:05 -3830.552141 0.0725 MDMin: 96 12:12:06 -3830.552141 0.0587 MDMin: 97 12:12:07 -3830.552142 0.0603 MDMin: 98 12:12:07 -3830.552143 0.0767 MDMin: 99 12:12:09 -3830.552143 0.0927 MDMin: 100 12:12:09 -3830.552144 0.0945 MDMin: 101 12:12:09 -3830.552144 0.0806 MDMin: 102 12:12:10 -3830.552145 0.0661 MDMin: 103 12:12:11 -3830.552145 0.0659 MDMin: 104 12:12:12 -3830.552146 0.0814 MDMin: 105 12:12:12 -3830.552146 0.0983 MDMin: 106 12:12:13 -3830.552146 0.1019 MDMin: 107 12:12:14 -3830.552147 0.0891 MDMin: 108 12:12:15 -3830.552147 0.0741 MDMin: 109 12:12:16 -3830.552148 0.0722 MDMin: 110 12:12:17 -3830.552148 0.0868 MDMin: 111 12:12:18 -3830.552148 0.1045 MDMin: 112 12:12:19 -3830.552149 0.1098 MDMin: 113 12:12:20 -3830.552149 0.0982 MDMin: 114 12:12:21 -3830.552149 0.0829 MDMin: 115 12:12:22 -3830.552150 0.0794 MDMin: 116 12:12:23 -3830.552150 0.0931 MDMin: 117 12:12:24 -3830.552150 0.1114 MDMin: 118 12:12:24 -3830.552151 0.1185 MDMin: 119 12:12:25 -3830.552151 0.1082 MDMin: 120 12:12:26 -3830.552151 0.0928 MDMin: 121 12:12:27 -3830.552152 0.0878 MDMin: 122 12:12:28 -3830.552152 0.1006 MDMin: 123 12:12:28 -3830.552152 0.1195 MDMin: 124 12:12:29 -3830.552152 0.1283 MDMin: 125 12:12:29 -3830.552152 0.1195 MDMin: 126 12:12:30 -3830.552153 0.1042 MDMin: 127 12:12:31 -3830.552153 0.0979 MDMin: 128 12:12:33 -3830.552153 0.1097 MDMin: 129 12:12:34 -3830.552153 0.1291 MDMin: 130 12:12:35 -3830.552153 0.1395 MDMin: 131 12:12:35 -3830.552153 0.1323 MDMin: 132 12:12:36 -3830.552153 0.1172 MDMin: 133 12:12:37 -3830.552154 0.1096 MDMin: 134 12:12:38 -3830.552154 0.1205 MDMin: 135 12:12:39 -3830.552154 0.1402 MDMin: 136 12:12:40 -3830.552154 0.1523 MDMin: 137 12:12:40 -3830.552154 0.1466 MDMin: 138 12:12:41 -3830.552154 0.1320 MDMin: 139 12:12:42 -3830.552154 0.1233 MDMin: 140 12:12:43 -3830.552154 0.1331 MDMin: 141 12:12:44 -3830.552154 0.1529 MDMin: 142 12:12:45 -3830.552154 0.1665 MDMin: 143 12:12:46 -3830.552154 0.1623 MDMin: 144 12:12:47 -3830.552154 0.1481 MDMin: 145 12:12:48 -3830.552154 0.1381 MDMin: 146 12:12:49 -3830.552153 0.1467 MDMin: 147 12:12:50 -3830.552153 0.1663 MDMin: 148 12:12:51 -3830.552153 0.1808 MDMin: 149 12:12:51 -3830.552153 0.1776 MDMin: 150 12:12:52 -3830.552153 0.1634 MDMin: 151 12:12:53 -3830.552153 0.1519 MDMin: 152 12:12:54 -3830.552153 0.1589 MDMin: 153 12:12:54 -3830.552152 0.1779 MDMin: 154 12:12:55 -3830.552152 0.1928 MDMin: 155 12:12:55 -3830.552152 0.1900 MDMin: 156 12:12:56 -3830.552152 0.1754 MDMin: 157 12:12:56 -3830.552151 0.1623 MDMin: 158 12:12:57 -3830.552151 0.1677 MDMin: 159 12:12:58 -3830.552151 0.1856 MDMin: 160 12:12:59 -3830.552150 0.2004 MDMin: 161 12:13:00 -3830.552150 0.1975 MDMin: 162 12:13:00 -3830.552150 0.1823 MDMin: 163 12:13:01 -3830.552149 0.1674 MDMin: 164 12:13:02 -3830.552149 0.1711 MDMin: 165 12:13:02 -3830.552149 0.1878 MDMin: 166 12:13:03 -3830.552148 0.2021 MDMin: 167 12:13:04 -3830.552148 0.1988 MDMin: 168 12:13:04 -3830.552147 0.1826 MDMin: 169 12:13:05 -3830.552147 0.1661 MDMin: 170 12:13:07 -3830.552147 0.1681 MDMin: 171 12:13:08 -3830.552146 0.1836 MDMin: 172 12:13:09 -3830.552146 0.1973 MDMin: 173 12:13:10 -3830.552145 0.1934 MDMin: 174 12:13:11 -3830.552145 0.1762 MDMin: 175 12:13:12 -3830.552144 0.1583 MDMin: 176 12:13:12 -3830.552143 0.1590 MDMin: 177 12:13:14 -3830.552143 0.1735 MDMin: 178 12:13:14 -3830.552142 0.1866 MDMin: 179 12:13:15 -3830.552142 0.1823 MDMin: 180 12:13:16 -3830.552141 0.1644 MDMin: 181 12:13:17 -3830.552141 0.1456 MDMin: 182 12:13:17 -3830.552140 0.1453 MDMin: 183 12:13:18 -3830.552139 0.1592 MDMin: 184 12:13:19 -3830.552138 0.1720 MDMin: 185 12:13:20 -3830.552138 0.1676 MDMin: 186 12:13:20 -3830.552137 0.1492 MDMin: 187 12:13:21 -3830.552136 0.1299 MDMin: 188 12:13:21 -3830.552136 0.1289 MDMin: 189 12:13:23 -3830.552135 0.1426 MDMin: 190 12:13:23 -3830.552134 0.1553 MDMin: 191 12:13:24 -3830.552133 0.1513 MDMin: 192 12:13:25 -3830.552133 0.1329 MDMin: 193 12:13:25 -3830.552132 0.1135 MDMin: 194 12:13:26 -3830.552131 0.1120 MDMin: 195 12:13:27 -3830.552130 0.1256 MDMin: 196 12:13:27 -3830.552129 0.1385 MDMin: 197 12:13:27 -3830.552129 0.1351 MDMin: 198 12:13:28 -3830.552128 0.1168 MDMin: 199 12:13:29 -3830.552127 0.0973 MDMin: 200 12:13:30 -3830.552126 0.0956 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3830.550767 Iterations: 17 Function evaluations: 34 Formation Energy: 3.4851625494648033 Migration Energy: 1.8554534482591407 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:13:32 -6090.485175 2.6358 MDMin: 1 12:13:32 -6090.893741 0.8366 MDMin: 2 12:13:34 -6091.104971 1.0735 MDMin: 3 12:13:35 -6091.132660 1.7424 MDMin: 4 12:13:36 -6091.136845 0.6207 MDMin: 5 12:13:37 -6091.140103 0.6848 MDMin: 6 12:13:38 -6091.141348 0.4248 MDMin: 7 12:13:39 -6091.142373 0.4544 MDMin: 8 12:13:40 -6091.143227 0.5447 MDMin: 9 12:13:41 -6091.143818 0.4995 MDMin: 10 12:13:42 -6091.144219 0.3322 MDMin: 11 12:13:42 -6091.144518 0.1791 MDMin: 12 12:13:44 -6091.144824 0.1476 MDMin: 13 12:13:44 -6091.145168 0.2226 MDMin: 14 12:13:45 -6091.145408 0.2514 MDMin: 15 12:13:46 -6091.145564 0.1499 MDMin: 16 12:13:47 -6091.145688 0.0700 MDMin: 17 12:13:47 -6091.145878 0.1037 MDMin: 18 12:13:48 -6091.146052 0.1782 MDMin: 19 12:13:48 -6091.146153 0.1502 MDMin: 20 12:13:49 -6091.146223 0.0655 MDMin: 21 12:13:50 -6091.146303 0.0485 MDMin: 22 12:13:51 -6091.146420 0.0938 MDMin: 23 12:13:52 -6091.146504 0.1305 MDMin: 24 12:13:53 -6091.146554 0.0836 MDMin: 25 12:13:54 -6091.146594 0.0320 MDMin: 26 12:13:54 -6091.146661 0.0494 MDMin: 27 12:13:55 -6091.146729 0.0945 MDMin: 28 12:13:56 -6091.146769 0.0900 MDMin: 29 12:13:57 -6091.146795 0.0343 MDMin: 30 12:13:58 -6091.146827 0.0273 MDMin: 31 12:13:59 -6091.146876 0.0546 MDMin: 32 12:14:00 -6091.146912 0.0818 MDMin: 33 12:14:00 -6091.146933 0.0500 MDMin: 34 12:14:02 -6091.146950 0.0204 MDMin: 35 12:14:02 -6091.146979 0.0309 MDMin: 36 12:14:03 -6091.147010 0.0621 MDMin: 37 12:14:04 -6091.147028 0.0575 MDMin: 38 12:14:04 -6091.147039 0.0229 MDMin: 39 12:14:05 -6091.147054 0.0181 MDMin: 40 12:14:05 -6091.147077 0.0375 MDMin: 41 12:14:06 -6091.147093 0.0535 MDMin: 42 12:14:07 -6091.147103 0.0334 MDMin: 43 12:14:08 -6091.147111 0.0122 MDMin: 44 12:14:08 -6091.147126 0.0212 MDMin: 45 12:14:09 -6091.147141 0.0433 MDMin: 46 12:14:09 -6091.147150 0.0406 MDMin: 47 12:14:10 -6091.147156 0.0149 MDMin: 48 12:14:11 -6091.147164 0.0129 MDMin: 49 12:14:12 -6091.147175 0.0260 MDMin: 50 12:14:13 -6091.147183 0.0381 MDMin: 51 12:14:13 -6091.147189 0.0228 MDMin: 52 12:14:14 -6091.147193 0.0088 MDMin: 53 12:14:14 -6091.147201 0.0150 MDMin: 54 12:14:15 -6091.147209 0.0326 MDMin: 55 12:14:15 -6091.147214 0.0300 MDMin: 56 12:14:16 -6091.147217 0.0114 MDMin: 57 12:14:16 -6091.147221 0.0097 MDMin: 58 12:14:17 -6091.147227 0.0207 MDMin: 59 12:14:18 -6091.147232 0.0296 MDMin: 60 12:14:18 -6091.147235 0.0186 MDMin: 61 12:14:18 -6091.147237 0.0078 MDMin: 62 12:14:19 -6091.147242 0.0141 MDMin: 63 12:14:20 -6091.147246 0.0335 MDMin: 64 12:14:21 -6091.147249 0.0362 MDMin: 65 12:14:21 -6091.147251 0.0197 MDMin: 66 12:14:22 -6091.147253 0.0207 MDMin: 67 12:14:23 -6091.147256 0.0418 MDMin: 68 12:14:23 -6091.147258 0.0688 MDMin: 69 12:14:24 -6091.147260 0.0765 MDMin: 70 12:14:24 -6091.147262 0.0584 MDMin: 71 12:14:25 -6091.147263 0.0424 MDMin: 72 12:14:25 -6091.147264 0.0320 MDMin: 73 12:14:25 -6091.147266 0.0385 MDMin: 74 12:14:26 -6091.147268 0.0546 MDMin: 75 12:14:26 -6091.147269 0.0653 MDMin: 76 12:14:27 -6091.147271 0.0608 MDMin: 77 12:14:27 -6091.147272 0.0455 MDMin: 78 12:14:27 -6091.147273 0.0337 MDMin: 79 12:14:28 -6091.147274 0.0385 MDMin: 80 12:14:28 -6091.147276 0.0544 MDMin: 81 12:14:29 -6091.147277 0.0667 MDMin: 82 12:14:29 -6091.147278 0.0644 MDMin: 83 12:14:29 -6091.147279 0.0500 MDMin: 84 12:14:30 -6091.147280 0.0371 MDMin: 85 12:14:30 -6091.147281 0.0401 MDMin: 86 12:14:31 -6091.147282 0.0555 MDMin: 87 12:14:31 -6091.147283 0.0692 MDMin: 88 12:14:32 -6091.147284 0.0690 MDMin: 89 12:14:32 -6091.147285 0.0558 MDMin: 90 12:14:32 -6091.147286 0.0419 MDMin: 91 12:14:33 -6091.147287 0.0430 MDMin: 92 12:14:33 -6091.147288 0.0576 MDMin: 93 12:14:34 -6091.147289 0.0725 MDMin: 94 12:14:34 -6091.147290 0.0744 MDMin: 95 12:14:35 -6091.147290 0.0624 MDMin: 96 12:14:35 -6091.147291 0.0478 MDMin: 97 12:14:36 -6091.147292 0.0470 MDMin: 98 12:14:36 -6091.147292 0.0606 MDMin: 99 12:14:37 -6091.147293 0.0764 MDMin: 100 12:14:37 -6091.147294 0.0803 MDMin: 101 12:14:38 -6091.147295 0.0697 MDMin: 102 12:14:38 -6091.147295 0.0546 MDMin: 103 12:14:38 -6091.147296 0.0519 MDMin: 104 12:14:39 -6091.147296 0.0643 MDMin: 105 12:14:39 -6091.147297 0.0808 MDMin: 106 12:14:40 -6091.147298 0.0866 MDMin: 107 12:14:40 -6091.147298 0.0776 MDMin: 108 12:14:41 -6091.147299 0.0622 MDMin: 109 12:14:41 -6091.147299 0.0577 MDMin: 110 12:14:41 -6091.147300 0.0688 MDMin: 111 12:14:42 -6091.147300 0.0857 MDMin: 112 12:14:42 -6091.147301 0.0934 MDMin: 113 12:14:43 -6091.147301 0.0860 MDMin: 114 12:14:43 -6091.147302 0.0705 MDMin: 115 12:14:44 -6091.147302 0.0644 MDMin: 116 12:14:44 -6091.147303 0.0741 MDMin: 117 12:14:45 -6091.147303 0.0913 MDMin: 118 12:14:45 -6091.147304 0.1007 MDMin: 119 12:14:45 -6091.147304 0.0951 MDMin: 120 12:14:46 -6091.147304 0.0798 MDMin: 121 12:14:46 -6091.147305 0.0722 MDMin: 122 12:14:46 -6091.147305 0.0803 MDMin: 123 12:14:47 -6091.147305 0.0976 MDMin: 124 12:14:47 -6091.147306 0.1087 MDMin: 125 12:14:48 -6091.147306 0.1049 MDMin: 126 12:14:48 -6091.147306 0.0901 MDMin: 127 12:14:48 -6091.147306 0.0812 MDMin: 128 12:14:49 -6091.147307 0.0877 MDMin: 129 12:14:49 -6091.147307 0.1049 MDMin: 130 12:14:50 -6091.147307 0.1177 MDMin: 131 12:14:50 -6091.147308 0.1159 MDMin: 132 12:14:50 -6091.147308 0.1017 MDMin: 133 12:14:50 -6091.147308 0.0917 MDMin: 134 12:14:51 -6091.147308 0.0965 MDMin: 135 12:14:51 -6091.147308 0.1135 MDMin: 136 12:14:51 -6091.147308 0.1278 MDMin: 137 12:14:52 -6091.147309 0.1280 MDMin: 138 12:14:52 -6091.147309 0.1146 MDMin: 139 12:14:52 -6091.147309 0.1038 MDMin: 140 12:14:52 -6091.147309 0.1069 MDMin: 141 12:14:53 -6091.147309 0.1234 MDMin: 142 12:14:53 -6091.147309 0.1390 MDMin: 143 12:14:53 -6091.147309 0.1412 MDMin: 144 12:14:53 -6091.147309 0.1289 MDMin: 145 12:14:53 -6091.147309 0.1174 MDMin: 146 12:14:53 -6091.147309 0.1186 MDMin: 147 12:14:54 -6091.147309 0.1344 MDMin: 148 12:14:54 -6091.147309 0.1510 MDMin: 149 12:14:54 -6091.147309 0.1550 MDMin: 150 12:14:55 -6091.147309 0.1436 MDMin: 151 12:14:55 -6091.147309 0.1313 MDMin: 152 12:14:55 -6091.147309 0.1305 MDMin: 153 12:14:55 -6091.147309 0.1451 MDMin: 154 12:14:56 -6091.147309 0.1619 MDMin: 155 12:14:56 -6091.147309 0.1672 MDMin: 156 12:14:56 -6091.147309 0.1563 MDMin: 157 12:14:56 -6091.147308 0.1430 MDMin: 158 12:14:57 -6091.147308 0.1400 MDMin: 159 12:14:57 -6091.147308 0.1530 MDMin: 160 12:14:57 -6091.147308 0.1696 MDMin: 161 12:14:57 -6091.147308 0.1757 MDMin: 162 12:14:57 -6091.147307 0.1651 MDMin: 163 12:14:58 -6091.147307 0.1507 MDMin: 164 12:14:58 -6091.147307 0.1454 MDMin: 165 12:14:58 -6091.147307 0.1566 MDMin: 166 12:14:58 -6091.147306 0.1726 MDMin: 167 12:14:59 -6091.147306 0.1790 MDMin: 168 12:14:59 -6091.147306 0.1684 MDMin: 169 12:14:59 -6091.147305 0.1529 MDMin: 170 12:15:00 -6091.147305 0.1453 MDMin: 171 12:15:00 -6091.147305 0.1547 MDMin: 172 12:15:00 -6091.147304 0.1698 MDMin: 173 12:15:00 -6091.147304 0.1762 MDMin: 174 12:15:00 -6091.147304 0.1655 MDMin: 175 12:15:01 -6091.147303 0.1489 MDMin: 176 12:15:01 -6091.147303 0.1394 MDMin: 177 12:15:01 -6091.147302 0.1470 MDMin: 178 12:15:02 -6091.147302 0.1613 MDMin: 179 12:15:02 -6091.147301 0.1676 MDMin: 180 12:15:02 -6091.147301 0.1570 MDMin: 181 12:15:02 -6091.147300 0.1397 MDMin: 182 12:15:02 -6091.147300 0.1287 MDMin: 183 12:15:03 -6091.147299 0.1349 MDMin: 184 12:15:03 -6091.147299 0.1485 MDMin: 185 12:15:03 -6091.147298 0.1549 MDMin: 186 12:15:03 -6091.147298 0.1448 MDMin: 187 12:15:03 -6091.147297 0.1270 MDMin: 188 12:15:03 -6091.147297 0.1150 MDMin: 189 12:15:03 -6091.147296 0.1199 MDMin: 190 12:15:03 -6091.147295 0.1332 MDMin: 191 12:15:03 -6091.147295 0.1400 MDMin: 192 12:15:04 -6091.147294 0.1306 MDMin: 193 12:15:04 -6091.147293 0.1127 MDMin: 194 12:15:04 -6091.147293 0.1000 MDMin: 195 12:15:04 -6091.147292 0.1042 MDMin: 196 12:15:04 -6091.147291 0.1173 MDMin: 197 12:15:04 -6091.147290 0.1247 MDMin: 198 12:15:04 -6091.147290 0.1162 MDMin: 199 12:15:04 -6091.147289 0.0985 MDMin: 200 12:15:04 -6091.147288 0.0854 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6091.145909 Iterations: 17 Function evaluations: 34 Formation Energy: 3.485145695135543 Migration Energy: 1.8552498264298265 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.8561702691413302, 3.485212799612327] [6, 1.8554534482591407, 3.4851625494648033] [7, 1.8552498264298265, 3.485145695135543] [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: [1.8561702691413302, 1.8554534482591407] Fitting Results: (array([1.8544688 , 0.21268312]), 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: [1.8554534482591407, 1.8552498264298265] Fitting Results: (array([1.85490351, 0.11878688]), 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: [1.8561702691413302, 1.8554534482591407, 1.8552498264298265] Fitting Results: (array([1.85466368, 0.18542842]), array([7.32947911e-09]), 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: [3.485212799612327, 3.4851625494648033] Fitting Results: (array([3.48509352, 0.01490938]), 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: [3.4851625494648033, 3.485145695135543] Fitting Results: (array([3.48511703, 0.00983231]), 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: [3.485212799612327, 3.4851625494648033, 3.485145695135543] Fitting Results: (array([3.48510406, 0.01343569]), array([2.14290819e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.8549035089878438, 0.0002398276924135967] Vacancy Formation Energy: [3.485117029504675, 1.2967747803127594e-05] 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" 1.8549035089878438 "source-unit" "eV" "source-std-uncert-value" 0.0002398276924135967 } "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" 3.1399998813867573 "source-unit" "angstrom" } "host-b" { "source-value" 3.1399998813867573 "source-unit" "angstrom" } "host-c" { "source-value" 3.1399998813867573 "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" [ "W" ] } } { "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" 3.485117029504675 "source-unit" "eV" "source-std-uncert-value" 1.2967747803127594e-05 } "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" 3.1399998813867573 "source-unit" "angstrom" } "host-b" { "source-value" 3.1399998813867573 "source-unit" "angstrom" } "host-c" { "source-value" 3.1399998813867573 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.79996001313263 "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" 3.1399998813867573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1399998813867573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1399998813867573 "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" [ "W" ] } } ]