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: V MEAM_LAMMPS_LeeBaskesKim_2001_V__MO_868364924829_001 bcc [3.031088918447495] 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 16:51:13 -1316.860605 5.8920 MDMin: 1 16:51:14 -1316.921828 0.6865 MDMin: 2 16:51:16 -1317.054705 1.1833 MDMin: 3 16:51:17 -1317.094087 0.6426 MDMin: 4 16:51:18 -1317.158707 0.6974 MDMin: 5 16:51:19 -1317.171427 0.6389 MDMin: 6 16:51:20 -1317.175492 0.5552 MDMin: 7 16:51:21 -1317.176895 0.1773 MDMin: 8 16:51:23 -1317.177825 0.1675 MDMin: 9 16:51:25 -1317.178352 0.1511 MDMin: 10 16:51:26 -1317.178636 0.1299 MDMin: 11 16:51:27 -1317.178739 0.1086 MDMin: 12 16:51:29 -1317.178702 0.1204 MDMin: 13 16:51:31 -1317.178583 0.1257 MDMin: 14 16:51:32 -1317.178404 0.1258 MDMin: 15 16:51:34 -1317.178177 0.1188 MDMin: 16 16:51:36 -1317.177909 0.1066 MDMin: 17 16:51:38 -1317.177653 0.0931 MDMin: 18 16:51:39 -1317.177393 0.0803 MDMin: 19 16:51:41 -1317.177116 0.0677 MDMin: 20 16:51:43 -1317.176788 0.0551 MDMin: 21 16:51:45 -1317.176476 0.0550 MDMin: 22 16:51:47 -1317.176174 0.0454 MDMin: 23 16:51:49 -1317.175893 0.0460 MDMin: 24 16:51:52 -1317.175580 0.0514 MDMin: 25 16:51:53 -1317.175269 0.0603 MDMin: 26 16:51:55 -1317.174941 0.0687 MDMin: 27 16:51:56 -1317.174643 0.0815 MDMin: 28 16:51:58 -1317.174343 0.0922 MDMin: 29 16:52:01 -1317.174049 0.1091 MDMin: 30 16:52:03 -1317.173734 0.1239 MDMin: 31 16:52:04 -1317.173429 0.1451 MDMin: 32 16:52:06 -1317.173121 0.1574 MDMin: 33 16:52:08 -1317.172833 0.1735 MDMin: 34 16:52:10 -1317.172539 0.1741 MDMin: 35 16:52:13 -1317.172255 0.1748 MDMin: 36 16:52:15 -1317.171959 0.1582 MDMin: 37 16:52:16 -1317.171692 0.1416 MDMin: 38 16:52:17 -1317.171430 0.1146 MDMin: 39 16:52:19 -1317.171200 0.1096 MDMin: 40 16:52:21 -1317.170947 0.1347 MDMin: 41 16:52:23 -1317.170728 0.1163 MDMin: 42 16:52:24 -1317.170514 0.0872 MDMin: 43 16:52:26 -1317.170288 0.0903 MDMin: 44 16:52:28 -1317.170025 0.1596 MDMin: 45 16:52:29 -1317.169861 0.1037 MDMin: 46 16:52:30 -1317.169716 0.0424 MDMin: 47 16:52:32 -1317.169472 0.0591 MDMin: 48 16:52:33 -1317.169152 0.0864 MDMin: 49 16:52:35 -1317.168878 0.2043 MDMin: 50 16:52:36 -1317.168807 0.0482 MDMin: 51 16:52:38 -1317.168698 0.0334 MDMin: 52 16:52:39 -1317.168501 0.0322 MDMin: 53 16:52:41 -1317.168207 0.0322 MDMin: 54 16:52:42 -1317.167829 0.0665 MDMin: 55 16:52:42 -1317.166319 0.7841 MDMin: 56 16:52:43 -1317.165327 0.1828 MDMin: 57 16:52:45 -1317.164644 0.1685 MDMin: 58 16:52:47 -1317.162778 0.1128 MDMin: 59 16:52:48 -1317.159331 0.5775 MDMin: 60 16:52:49 -1317.158258 0.1313 MDMin: 61 16:52:50 -1317.157587 0.1212 MDMin: 62 16:52:51 -1317.155760 0.1125 MDMin: 63 16:52:52 -1317.152697 0.1813 MDMin: 64 16:52:53 -1317.150254 0.1250 MDMin: 65 16:52:54 -1317.148119 0.1357 MDMin: 66 16:52:55 -1317.144909 0.2260 MDMin: 67 16:52:56 -1317.142681 0.1655 MDMin: 68 16:52:57 -1317.140729 0.1654 MDMin: 69 16:52:58 -1317.138275 0.2336 MDMin: 70 16:52:59 -1317.166038 1.1129 MDMin: 71 16:53:00 -1317.166079 0.2597 MDMin: 72 16:53:01 -1317.166052 0.1953 MDMin: 73 16:53:03 -1317.165905 0.2089 MDMin: 74 16:53:05 -1317.165637 0.1907 MDMin: 75 16:53:07 -1317.165459 0.1323 MDMin: 76 16:53:10 -1317.165240 0.0906 MDMin: 77 16:53:11 -1317.164950 0.1119 MDMin: 78 16:53:13 -1317.164617 0.0986 MDMin: 79 16:53:14 -1317.164342 0.0527 MDMin: 80 16:53:16 -1317.163947 0.0487 MDMin: 81 16:53:17 -1317.163461 0.0666 MDMin: 82 16:53:19 -1317.163004 0.0684 MDMin: 83 16:53:20 -1317.162686 0.0193 MDMin: 84 16:53:22 -1317.162161 0.0238 MDMin: 85 16:53:24 -1317.161457 0.0292 MDMin: 86 16:53:25 -1317.160724 0.0608 MDMin: 87 16:53:25 -1317.160392 0.0190 MDMin: 88 16:53:27 -1317.159845 0.0248 MDMin: 89 16:53:28 -1317.159128 0.0595 MDMin: 90 16:53:29 -1317.158567 0.0682 MDMin: 91 16:53:31 -1317.158316 0.0229 MDMin: 92 16:53:32 -1317.157758 0.0365 MDMin: 93 16:53:34 -1317.157167 0.0504 MDMin: 94 16:53:35 -1317.156759 0.0360 MDMin: 95 16:53:37 -1317.156382 0.0278 MDMin: 96 16:53:38 -1317.155926 0.0309 MDMin: 97 16:53:40 -1317.155427 0.0364 MDMin: 98 16:53:42 -1317.154973 0.0394 MDMin: 99 16:53:44 -1317.154592 0.0312 MDMin: 100 16:53:47 -1317.154198 0.0246 MDMin: 101 16:53:48 -1317.153726 0.0278 MDMin: 102 16:53:50 -1317.153216 0.0404 MDMin: 103 16:53:52 -1317.152807 0.0361 MDMin: 104 16:53:54 -1317.152464 0.0185 MDMin: 105 16:53:55 -1317.152005 0.0208 MDMin: 106 16:53:57 -1317.151437 0.0375 MDMin: 107 16:53:58 -1317.150961 0.0421 MDMin: 108 16:54:00 -1317.150647 0.0169 MDMin: 109 16:54:01 -1317.150196 0.0174 MDMin: 110 16:54:02 -1317.149593 0.0321 MDMin: 111 16:54:04 -1317.149038 0.0453 MDMin: 112 16:54:05 -1317.148714 0.0177 MDMin: 113 16:54:06 -1317.148302 0.0178 MDMin: 114 16:54:06 -1317.147759 0.0310 MDMin: 115 16:54:08 -1317.147245 0.0412 MDMin: 116 16:54:09 -1317.146902 0.0233 MDMin: 117 16:54:10 -1317.146522 0.0210 MDMin: 118 16:54:12 -1317.146046 0.0300 MDMin: 119 16:54:13 -1317.145578 0.0364 MDMin: 120 16:54:14 -1317.145209 0.0288 MDMin: 121 16:54:16 -1317.144846 0.0246 MDMin: 122 16:54:17 -1317.144425 0.0286 MDMin: 123 16:54:18 -1317.143990 0.0324 MDMin: 124 16:54:20 -1317.143593 0.0333 MDMin: 125 16:54:22 -1317.143232 0.0288 MDMin: 126 16:54:24 -1317.142854 0.0272 MDMin: 127 16:54:26 -1317.142443 0.0293 MDMin: 128 16:54:28 -1317.142022 0.0363 MDMin: 129 16:54:29 -1317.141651 0.0333 MDMin: 130 16:54:30 -1317.141304 0.0261 MDMin: 131 16:54:31 -1317.140910 0.0273 MDMin: 132 16:54:33 -1317.140476 0.0376 MDMin: 133 16:54:33 -1317.140095 0.0368 MDMin: 134 16:54:34 -1317.139775 0.0245 MDMin: 135 16:54:36 -1317.140365 0.2352 MDMin: 136 16:54:37 -1317.180855 1.0665 MDMin: 137 16:54:40 -1317.225529 0.3443 MDMin: 138 16:54:42 -1317.225496 0.2709 MDMin: 139 16:54:43 -1317.225389 0.1403 MDMin: 140 16:54:45 -1317.225207 0.1157 MDMin: 141 16:54:46 -1317.225028 0.5127 MDMin: 142 16:54:46 -1317.222369 2.1799 MDMin: 143 16:54:47 -1317.225394 0.3455 MDMin: 144 16:54:49 -1317.225367 0.3304 MDMin: 145 16:54:49 -1317.225280 0.2725 MDMin: 146 16:54:51 -1317.225108 0.1593 MDMin: 147 16:54:52 -1317.224787 0.0781 MDMin: 148 16:54:54 -1317.224293 0.2016 MDMin: 149 16:54:56 -1317.224216 0.0746 MDMin: 150 16:54:57 -1317.224083 0.1025 MDMin: 151 16:54:58 -1317.224019 0.0306 MDMin: 152 16:55:00 -1317.223898 0.0319 MDMin: 153 16:55:01 -1317.223710 0.0353 MDMin: 154 16:55:03 -1317.223481 0.0949 MDMin: 155 16:55:04 -1317.223338 0.0826 MDMin: 156 16:55:05 -1317.223270 0.0420 MDMin: 157 16:55:06 -1317.223117 0.0450 MDMin: 158 16:55:07 -1317.222911 0.0501 MDMin: 159 16:55:09 -1317.222706 0.1000 MDMin: 160 16:55:10 -1317.222592 0.0602 MDMin: 161 16:55:12 -1317.222503 0.0626 MDMin: 162 16:55:14 -1317.222349 0.0686 MDMin: 163 16:55:15 -1317.222136 0.0779 MDMin: 164 16:55:17 -1317.221876 0.0914 MDMin: 165 16:55:18 -1317.221625 0.1390 MDMin: 166 16:55:19 -1317.221528 0.1126 MDMin: 167 16:55:22 -1317.221466 0.1165 MDMin: 168 16:55:23 -1317.221339 0.1244 MDMin: 169 16:55:25 -1317.221195 0.1323 MDMin: 170 16:55:27 -1317.221057 0.1380 MDMin: 171 16:55:28 -1317.220954 0.1404 MDMin: 172 16:55:30 -1317.220859 0.1409 MDMin: 173 16:55:31 -1317.220718 0.1240 MDMin: 174 16:55:33 -1317.220531 0.2143 MDMin: 175 16:55:34 -1317.220456 0.1377 MDMin: 176 16:55:35 -1317.220416 0.1181 MDMin: 177 16:55:37 -1317.220328 0.1049 MDMin: 178 16:55:37 -1317.220229 0.1074 MDMin: 179 16:55:38 -1317.220136 0.1286 MDMin: 180 16:55:39 -1317.220072 0.1023 MDMin: 181 16:55:40 -1317.220016 0.0613 MDMin: 182 16:55:41 -1317.219934 0.0630 MDMin: 183 16:55:44 -1317.219831 0.0929 MDMin: 184 16:55:46 -1317.219752 0.0989 MDMin: 185 16:55:48 -1317.219711 0.0337 MDMin: 186 16:55:49 -1317.219638 0.0315 MDMin: 187 16:55:51 -1317.219542 0.0377 MDMin: 188 16:55:52 -1317.219441 0.1736 MDMin: 189 16:55:54 -1317.219409 0.0838 MDMin: 190 16:55:55 -1317.219394 0.0640 MDMin: 191 16:55:55 -1317.219355 0.0413 MDMin: 192 16:55:56 -1317.219311 0.0492 MDMin: 193 16:55:57 -1317.219265 0.0933 MDMin: 194 16:55:57 -1317.219235 0.0719 MDMin: 195 16:55:57 -1317.219212 0.0171 MDMin: 196 16:55:58 -1317.219176 0.0170 MDMin: 197 16:55:58 -1317.219130 0.0232 MDMin: 198 16:56:00 -1317.219084 0.0608 MDMin: 199 16:56:01 -1317.219056 0.2300 MDMin: 200 16:56:03 -1317.219052 0.0276 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1317.241926 Iterations: 14 Function evaluations: 28 Formation Energy: 2.0881869348822875 Migration Energy: 0.36988759111795844 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:56:07 -2281.463882 5.7788 MDMin: 1 16:56:08 -2281.525234 0.5689 MDMin: 2 16:56:09 -2281.658569 0.9591 MDMin: 3 16:56:11 -2281.695882 0.5767 MDMin: 4 16:56:12 -2281.754584 0.7243 MDMin: 5 16:56:15 -2281.764556 0.5114 MDMin: 6 16:56:16 -2281.768575 0.4815 MDMin: 7 16:56:17 -2281.769891 0.1767 MDMin: 8 16:56:20 -2281.770995 0.1656 MDMin: 9 16:56:22 -2281.771675 0.1460 MDMin: 10 16:56:24 -2281.772017 0.1244 MDMin: 11 16:56:25 -2281.772177 0.1063 MDMin: 12 16:56:27 -2281.772229 0.1167 MDMin: 13 16:56:29 -2281.772193 0.1220 MDMin: 14 16:56:31 -2281.772095 0.1218 MDMin: 15 16:56:32 -2281.771964 0.1155 MDMin: 16 16:56:33 -2281.771810 0.1055 MDMin: 17 16:56:35 -2281.771642 0.0933 MDMin: 18 16:56:37 -2281.771447 0.0798 MDMin: 19 16:56:38 -2281.771248 0.0674 MDMin: 20 16:56:40 -2281.771037 0.0564 MDMin: 21 16:56:42 -2281.770833 0.0478 MDMin: 22 16:56:43 -2281.770610 0.0401 MDMin: 23 16:56:46 -2281.770388 0.0378 MDMin: 24 16:56:47 -2281.770148 0.0412 MDMin: 25 16:56:49 -2281.769920 0.0471 MDMin: 26 16:56:51 -2281.769685 0.0517 MDMin: 27 16:56:52 -2281.769457 0.0597 MDMin: 28 16:56:53 -2281.769212 0.0666 MDMin: 29 16:56:55 -2281.768973 0.0781 MDMin: 30 16:56:56 -2281.768724 0.0875 MDMin: 31 16:56:58 -2281.768487 0.1026 MDMin: 32 16:57:00 -2281.768242 0.1137 MDMin: 33 16:57:02 -2281.768004 0.1312 MDMin: 34 16:57:04 -2281.767753 0.1413 MDMin: 35 16:57:07 -2281.767511 0.1566 MDMin: 36 16:57:08 -2281.767263 0.1581 MDMin: 37 16:57:09 -2281.767031 0.1627 MDMin: 38 16:57:10 -2281.766791 0.1516 MDMin: 39 16:57:11 -2281.766565 0.1438 MDMin: 40 16:57:14 -2281.766328 0.1049 MDMin: 41 16:57:15 -2281.766116 0.0937 MDMin: 42 16:57:16 -2281.765907 0.0913 MDMin: 43 16:57:17 -2281.765707 0.0946 MDMin: 44 16:57:18 -2281.765484 0.0974 MDMin: 45 16:57:18 -2281.765288 0.1023 MDMin: 46 16:57:19 -2281.765099 0.0946 MDMin: 47 16:57:20 -2281.764923 0.0772 MDMin: 48 16:57:22 -2281.764709 0.0846 MDMin: 49 16:57:24 -2281.764499 0.1196 MDMin: 50 16:57:26 -2281.764330 0.0942 MDMin: 51 16:57:28 -2281.764187 0.0336 MDMin: 52 16:57:30 -2281.763956 0.0321 MDMin: 53 16:57:31 -2281.763657 0.0345 MDMin: 54 16:57:33 -2281.763298 0.0959 MDMin: 55 16:57:35 -2281.762884 0.5799 MDMin: 56 16:57:37 -2281.761872 0.1767 MDMin: 57 16:57:39 -2281.760766 0.1479 MDMin: 58 16:57:40 -2281.758415 0.2874 MDMin: 59 16:57:42 -2281.756870 0.1317 MDMin: 60 16:57:44 -2281.755348 0.1048 MDMin: 61 16:57:46 -2281.752573 0.2494 MDMin: 62 16:57:49 -2281.750784 0.1185 MDMin: 63 16:57:51 -2281.749176 0.1222 MDMin: 64 16:57:55 -2281.746461 0.1959 MDMin: 65 16:57:56 -2281.744417 0.1264 MDMin: 66 16:57:57 -2281.742830 0.1618 MDMin: 67 16:57:58 -2281.762413 1.1518 MDMin: 68 16:58:00 -2281.762421 0.2950 MDMin: 69 16:58:01 -2281.762388 0.2170 MDMin: 70 16:58:04 -2281.762237 0.2866 MDMin: 71 16:58:05 -2281.762080 0.1874 MDMin: 72 16:58:08 -2281.761966 0.0817 MDMin: 73 16:58:10 -2281.761728 0.0815 MDMin: 74 16:58:11 -2281.761336 0.1555 MDMin: 75 16:58:12 -2281.761030 0.1455 MDMin: 76 16:58:13 -2281.760932 0.0809 MDMin: 77 16:58:15 -2281.760625 0.0707 MDMin: 78 16:58:15 -2281.760331 0.0512 MDMin: 79 16:58:17 -2281.760023 0.0291 MDMin: 80 16:58:18 -2281.759583 0.0440 MDMin: 81 16:58:18 -2281.759135 0.0438 MDMin: 82 16:58:20 -2281.758773 0.0426 MDMin: 83 16:58:22 -2281.758479 0.0204 MDMin: 84 16:58:23 -2281.757992 0.0215 MDMin: 85 16:58:24 -2281.757376 0.0260 MDMin: 86 16:58:25 -2281.756711 0.0479 MDMin: 87 16:58:27 -2281.756376 0.0214 MDMin: 88 16:58:27 -2281.755947 0.0251 MDMin: 89 16:58:28 -2281.755464 0.0421 MDMin: 90 16:58:29 -2281.755022 0.0498 MDMin: 91 16:58:30 -2281.754732 0.0197 MDMin: 92 16:58:31 -2281.754329 0.0223 MDMin: 93 16:58:32 -2281.753809 0.0426 MDMin: 94 16:58:34 -2281.753372 0.0499 MDMin: 95 16:58:37 -2281.753111 0.0166 MDMin: 96 16:58:39 -2281.752696 0.0172 MDMin: 97 16:58:40 -2281.752112 0.0286 MDMin: 98 16:58:42 -2281.751509 0.0513 MDMin: 99 16:58:43 -2281.751181 0.0319 MDMin: 100 16:58:44 -2281.750899 0.0206 MDMin: 101 16:58:45 -2281.750515 0.0237 MDMin: 102 16:58:47 -2281.750057 0.0327 MDMin: 103 16:58:48 -2281.749637 0.0459 MDMin: 104 16:58:51 -2281.749359 0.0292 MDMin: 105 16:58:52 -2281.749073 0.0163 MDMin: 106 16:58:52 -2281.748667 0.0199 MDMin: 107 16:58:54 -2281.748163 0.0393 MDMin: 108 16:58:55 -2281.747771 0.0432 MDMin: 109 16:58:56 -2281.747530 0.0154 MDMin: 110 16:58:57 -2281.747138 0.0153 MDMin: 111 16:59:00 -2281.746579 0.0225 MDMin: 112 16:59:01 -2281.745975 0.0449 MDMin: 113 16:59:03 -2281.745624 0.0434 MDMin: 114 16:59:05 -2281.745420 0.0148 MDMin: 115 16:59:06 -2281.745093 0.0146 MDMin: 116 16:59:09 -2281.744625 0.0214 MDMin: 117 16:59:10 -2281.744120 0.0504 MDMin: 118 16:59:12 -2281.746355 0.3718 MDMin: 119 16:59:13 -2281.818806 1.4249 MDMin: 120 16:59:14 -2281.818769 0.6890 MDMin: 121 16:59:16 -2281.818754 0.5714 MDMin: 122 16:59:17 -2281.818706 0.1877 MDMin: 123 16:59:19 -2281.818625 0.2488 MDMin: 124 16:59:21 -2281.818607 0.3477 MDMin: 125 16:59:23 -2281.818609 0.2420 MDMin: 126 16:59:24 -2281.818600 0.5980 MDMin: 127 16:59:26 -2281.818600 0.0943 MDMin: 128 16:59:27 -2281.818598 0.0573 MDMin: 129 16:59:28 -2281.818583 0.0477 MDMin: 130 16:59:29 -2281.818531 0.0394 MDMin: 131 16:59:30 -2281.813453 2.0401 MDMin: 132 16:59:31 -2281.819026 0.3411 MDMin: 133 16:59:32 -2281.819009 0.3258 MDMin: 134 16:59:34 -2281.818950 0.2671 MDMin: 135 16:59:35 -2281.818828 0.1572 MDMin: 136 16:59:36 -2281.818646 0.6736 MDMin: 137 16:59:38 -2281.818613 0.1137 MDMin: 138 16:59:39 -2281.818587 0.0834 MDMin: 139 16:59:40 -2281.818503 0.0910 MDMin: 140 16:59:41 -2281.818399 0.0882 MDMin: 141 16:59:43 -2281.818307 0.1153 MDMin: 142 16:59:44 -2281.818234 0.0671 MDMin: 143 16:59:45 -2281.818155 0.0629 MDMin: 144 16:59:47 -2281.818050 0.0567 MDMin: 145 16:59:49 -2281.817933 0.1006 MDMin: 146 16:59:49 -2281.817836 0.0788 MDMin: 147 16:59:49 -2281.817760 0.0614 MDMin: 148 16:59:50 -2281.817654 0.0671 MDMin: 149 16:59:52 -2281.817523 0.0872 MDMin: 150 16:59:53 -2281.817401 0.0832 MDMin: 151 16:59:53 -2281.817316 0.0893 MDMin: 152 16:59:55 -2281.817215 0.0979 MDMin: 153 16:59:56 -2281.817098 0.1082 MDMin: 154 16:59:58 -2281.816977 0.1199 MDMin: 155 16:59:59 -2281.816874 0.1291 MDMin: 156 17:00:00 -2281.816778 0.1377 MDMin: 157 17:00:00 -2281.816682 0.1440 MDMin: 158 17:00:03 -2281.816576 0.1484 MDMin: 159 17:00:05 -2281.816472 0.1479 MDMin: 160 17:00:06 -2281.816388 0.1228 MDMin: 161 17:00:09 -2281.816322 0.0921 MDMin: 162 17:00:09 -2281.816236 0.0952 MDMin: 163 17:00:11 -2281.816133 0.1284 MDMin: 164 17:00:11 -2281.816070 0.1184 MDMin: 165 17:00:11 -2281.816037 0.0693 MDMin: 166 17:00:11 -2281.815968 0.0750 MDMin: 167 17:00:11 -2281.815898 0.0840 MDMin: 168 17:00:13 -2281.815846 0.0892 MDMin: 169 17:00:14 -2281.815804 0.0767 MDMin: 170 17:00:15 -2281.815762 0.0705 MDMin: 171 17:00:16 -2281.815716 0.0728 MDMin: 172 17:00:18 -2281.815670 0.0922 MDMin: 173 17:00:19 -2281.815637 0.0787 MDMin: 174 17:00:21 -2281.815609 0.0490 MDMin: 175 17:00:21 -2281.815574 0.0523 MDMin: 176 17:00:23 -2281.815534 0.0866 MDMin: 177 17:00:24 -2281.815507 0.0828 MDMin: 178 17:00:26 -2281.815492 0.0212 MDMin: 179 17:00:28 -2281.815468 0.0205 MDMin: 180 17:00:29 -2281.815438 0.0304 MDMin: 181 17:00:30 -2281.815412 0.0671 MDMin: 182 17:00:31 -2281.815401 0.1763 MDMin: 183 17:00:33 -2281.815400 0.0267 MDMin: 184 17:00:34 -2281.815398 0.0133 MDMin: 185 17:00:35 -2281.815397 0.0175 MDMin: 186 17:00:36 -2281.815401 0.0501 MDMin: 187 17:00:37 -2281.815413 0.0804 MDMin: 188 17:00:37 -2281.815425 0.0535 MDMin: 189 17:00:39 -2281.815438 0.0482 MDMin: 190 17:00:39 -2281.815455 0.0578 MDMin: 191 17:00:40 -2281.815474 0.0593 MDMin: 192 17:00:41 -2281.815496 0.0533 MDMin: 193 17:00:43 -2281.815519 0.0526 MDMin: 194 17:00:44 -2281.815546 0.0591 MDMin: 195 17:00:45 -2281.815575 0.0564 MDMin: 196 17:00:45 -2281.815604 0.0456 MDMin: 197 17:00:46 -2281.815637 0.0453 MDMin: 198 17:00:46 -2281.815669 0.0386 MDMin: 199 17:00:47 -2281.815696 0.0248 MDMin: 200 17:00:48 -2281.815719 0.0151 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2281.805355 Iterations: 15 Function evaluations: 30 Formation Energy: 2.0857234810855516 Migration Energy: 0.4089232309529507 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:00:50 -3627.665480 5.7128 MDMin: 1 17:00:51 -3627.726918 0.5151 MDMin: 2 17:00:52 -3627.860320 0.8538 MDMin: 3 17:00:54 -3627.896515 0.4582 MDMin: 4 17:00:55 -3627.975705 1.6804 MDMin: 5 17:00:56 -3627.982881 0.7309 MDMin: 6 17:00:57 -3627.985420 0.3897 MDMin: 7 17:00:59 -3627.990293 0.3260 MDMin: 8 17:01:01 -3627.995015 0.3064 MDMin: 9 17:01:02 -3627.997989 0.2224 MDMin: 10 17:01:03 -3627.999786 0.2426 MDMin: 11 17:01:05 -3628.001354 0.2326 MDMin: 12 17:01:06 -3628.002093 0.1063 MDMin: 13 17:01:07 -3628.003158 0.3050 MDMin: 14 17:01:08 -3628.003791 0.1909 MDMin: 15 17:01:09 -3628.004165 0.1200 MDMin: 16 17:01:10 -3628.004828 0.2040 MDMin: 17 17:01:13 -3628.005368 0.1636 MDMin: 18 17:01:14 -3628.005660 0.1097 MDMin: 19 17:01:15 -3628.005993 0.0998 MDMin: 20 17:01:17 -3628.006292 0.2828 MDMin: 21 17:01:19 -3628.006412 0.1313 MDMin: 22 17:01:21 -3628.006470 0.0790 MDMin: 23 17:01:23 -3628.006569 0.1651 MDMin: 24 17:01:24 -3628.006634 0.1051 MDMin: 25 17:01:26 -3628.006666 0.1031 MDMin: 26 17:01:27 -3628.006683 0.1163 MDMin: 27 17:01:28 -3628.006678 0.1560 MDMin: 28 17:01:30 -3628.006657 0.1473 MDMin: 29 17:01:31 -3628.006630 0.1595 MDMin: 30 17:01:32 -3628.006587 0.1739 MDMin: 31 17:01:33 -3628.006526 0.1848 MDMin: 32 17:01:34 -3628.006465 0.1844 MDMin: 33 17:01:36 -3628.006427 0.1770 MDMin: 34 17:01:38 -3628.006393 0.1182 MDMin: 35 17:01:40 -3628.006358 0.1225 MDMin: 36 17:01:40 -3628.006329 0.1334 MDMin: 37 17:01:43 -3628.006311 0.1599 MDMin: 38 17:01:44 -3628.006302 0.1452 MDMin: 39 17:01:45 -3628.006298 0.1470 MDMin: 40 17:01:47 -3628.006296 0.1459 MDMin: 41 17:01:48 -3628.006303 0.2296 MDMin: 42 17:01:49 -3628.006311 0.1311 MDMin: 43 17:01:51 -3628.006320 0.1202 MDMin: 44 17:01:52 -3628.006337 0.1512 MDMin: 45 17:01:53 -3628.006353 0.1082 MDMin: 46 17:01:55 -3628.006369 0.0617 MDMin: 47 17:01:56 -3628.006398 0.0613 MDMin: 48 17:01:57 -3628.006443 0.0890 MDMin: 49 17:01:58 -3628.006501 0.1431 MDMin: 50 17:01:58 -3628.006538 0.1008 MDMin: 51 17:02:00 -3628.006567 0.0563 MDMin: 52 17:02:01 -3628.006622 0.1151 MDMin: 53 17:02:02 -3628.006674 0.0953 MDMin: 54 17:02:04 -3628.006720 0.0213 MDMin: 55 17:02:05 -3628.006797 0.0292 MDMin: 56 17:02:06 -3628.006905 0.0586 MDMin: 57 17:02:08 -3628.007032 0.3060 MDMin: 58 17:02:09 -3628.007068 0.0909 MDMin: 59 17:02:10 -3628.007093 0.0782 MDMin: 60 17:02:11 -3628.007154 0.0285 MDMin: 61 17:02:12 -3628.007245 0.0409 MDMin: 62 17:02:13 -3628.007366 0.1265 MDMin: 63 17:02:14 -3628.007456 0.0929 MDMin: 64 17:02:15 -3628.007519 0.0579 MDMin: 65 17:02:16 -3628.007626 0.1243 MDMin: 66 17:02:17 -3628.007703 0.0842 MDMin: 67 17:02:18 -3628.007765 0.0283 MDMin: 68 17:02:19 -3628.007873 0.0515 MDMin: 69 17:02:19 -3628.007997 0.0714 MDMin: 70 17:02:21 -3628.008095 0.0917 MDMin: 71 17:02:22 -3628.008158 0.0560 MDMin: 72 17:02:22 -3628.008229 0.0302 MDMin: 73 17:02:24 -3628.008333 0.0387 MDMin: 74 17:02:25 -3628.008467 0.0922 MDMin: 75 17:02:26 -3628.008565 0.0817 MDMin: 76 17:02:27 -3628.008626 0.0254 MDMin: 77 17:02:28 -3628.008745 0.0414 MDMin: 78 17:02:28 -3628.008896 0.0673 MDMin: 79 17:02:29 -3628.009032 0.1437 MDMin: 80 17:02:31 -3628.009086 0.0511 MDMin: 81 17:02:32 -3628.009148 0.0172 MDMin: 82 17:02:33 -3628.009256 0.0202 MDMin: 83 17:02:34 -3628.009393 0.0673 MDMin: 84 17:02:35 -3628.009472 0.0684 MDMin: 85 17:02:35 -3628.009505 0.0170 MDMin: 86 17:02:36 -3628.009603 0.0205 MDMin: 87 17:02:37 -3628.009746 0.0461 MDMin: 88 17:02:38 -3628.009861 0.0914 MDMin: 89 17:02:39 -3628.009904 0.0168 MDMin: 90 17:02:40 -3628.009995 0.0167 MDMin: 91 17:02:41 -3628.010141 0.0180 MDMin: 92 17:02:41 -3628.008950 1.4370 MDMin: 93 17:02:42 -3628.011104 0.3272 MDMin: 94 17:02:43 -3628.011136 0.3160 MDMin: 95 17:02:44 -3628.011228 0.2672 MDMin: 96 17:02:45 -3628.011391 0.1609 MDMin: 97 17:02:46 -3628.011683 0.0545 MDMin: 98 17:02:48 -3628.012170 0.3124 MDMin: 99 17:02:49 -3628.012207 0.0611 MDMin: 100 17:02:49 -3628.012384 0.0456 MDMin: 101 17:02:50 -3628.012516 0.0182 MDMin: 102 17:02:51 -3628.012694 0.0159 MDMin: 103 17:02:52 -3628.012963 0.0187 MDMin: 104 17:02:53 -3628.013316 0.0187 MDMin: 105 17:02:54 -3628.013770 0.1239 MDMin: 106 17:02:56 -3628.013918 0.0789 MDMin: 107 17:02:56 -3628.013965 0.0656 MDMin: 108 17:02:57 -3628.014107 0.0187 MDMin: 109 17:02:58 -3628.014286 0.0210 MDMin: 110 17:02:58 -3628.014539 0.0465 MDMin: 111 17:02:59 -3628.014773 0.0609 MDMin: 112 17:03:00 -3628.014918 0.0167 MDMin: 113 17:03:01 -3628.015111 0.0193 MDMin: 114 17:03:02 -3628.015368 0.0395 MDMin: 115 17:03:03 -3628.015605 0.0523 MDMin: 116 17:03:04 -3628.015755 0.0188 MDMin: 117 17:03:05 -3628.015951 0.0207 MDMin: 118 17:03:05 -3628.016209 0.0396 MDMin: 119 17:03:06 -3628.016450 0.0515 MDMin: 120 17:03:07 -3628.016612 0.0237 MDMin: 121 17:03:07 -3628.016808 0.0244 MDMin: 122 17:03:08 -3628.017054 0.0414 MDMin: 123 17:03:09 -3628.017284 0.0495 MDMin: 124 17:03:09 -3628.017453 0.0272 MDMin: 125 17:03:10 -3628.017650 0.0277 MDMin: 126 17:03:11 -3628.017889 0.0438 MDMin: 127 17:03:12 -3628.018108 0.0489 MDMin: 128 17:03:13 -3628.018278 0.0281 MDMin: 129 17:03:15 -3628.018477 0.0293 MDMin: 130 17:03:16 -3628.018713 0.0465 MDMin: 131 17:03:17 -3628.018923 0.0499 MDMin: 132 17:03:18 -3628.019086 0.0259 MDMin: 133 17:03:18 -3628.019285 0.0285 MDMin: 134 17:03:19 -3628.019524 0.0492 MDMin: 135 17:03:20 -3628.019727 0.0526 MDMin: 136 17:03:21 -3628.019874 0.0201 MDMin: 137 17:03:23 -3628.020072 0.0238 MDMin: 138 17:03:24 -3628.020319 0.0472 MDMin: 139 17:03:24 -3628.020520 0.0540 MDMin: 140 17:03:24 -3628.020639 0.0241 MDMin: 141 17:03:26 -3628.020804 1.4715 MDMin: 142 17:03:27 -3628.020653 0.1842 MDMin: 143 17:03:27 -3628.020451 0.1789 MDMin: 144 17:03:28 -3628.019783 0.1556 MDMin: 145 17:03:29 -3628.018733 0.1065 MDMin: 146 17:03:30 -3628.018160 0.2439 MDMin: 147 17:03:32 -3628.018100 0.0537 MDMin: 148 17:03:33 -3628.017791 0.0447 MDMin: 149 17:03:34 -3628.017205 0.0800 MDMin: 150 17:03:36 -3628.016515 0.0967 MDMin: 151 17:03:36 -3628.016207 0.0261 MDMin: 152 17:03:37 -3628.015428 0.0261 MDMin: 153 17:03:38 -3628.014127 0.0262 MDMin: 154 17:03:39 -3628.011243 1.2294 MDMin: 155 17:03:40 -3628.012616 0.3297 MDMin: 156 17:03:41 -3628.012461 0.3216 MDMin: 157 17:03:42 -3628.011952 0.2794 MDMin: 158 17:03:42 -3628.010955 0.1756 MDMin: 159 17:03:44 -3628.009218 0.0560 MDMin: 160 17:03:45 -3628.006945 0.3251 MDMin: 161 17:03:46 -3628.006878 0.1151 MDMin: 162 17:03:48 -3628.006142 0.1309 MDMin: 163 17:03:49 -3628.005994 0.0803 MDMin: 164 17:03:50 -3628.005394 0.0551 MDMin: 165 17:03:50 -3628.005157 0.0255 MDMin: 166 17:03:51 -3628.004506 0.0252 MDMin: 167 17:03:52 -3628.003554 0.0249 MDMin: 168 17:03:53 -3628.002465 0.0489 MDMin: 169 17:03:54 -3628.001754 0.0506 MDMin: 170 17:03:54 -3628.001414 0.0238 MDMin: 171 17:03:55 -3628.000766 0.0236 MDMin: 172 17:03:56 -3627.999785 0.0231 MDMin: 173 17:03:57 -3627.998525 0.0260 MDMin: 174 17:03:58 -3627.997437 0.0592 MDMin: 175 17:03:59 -3627.997147 0.0218 MDMin: 176 17:04:00 -3627.996455 0.0216 MDMin: 177 17:04:01 -3627.995575 0.0367 MDMin: 178 17:04:02 -3627.994830 0.0791 MDMin: 179 17:04:03 -3627.994550 0.0235 MDMin: 180 17:04:03 -3627.994161 0.0204 MDMin: 181 17:04:05 -3627.993536 0.0201 MDMin: 182 17:04:06 -3627.992719 0.0437 MDMin: 183 17:04:07 -3627.992074 0.0595 MDMin: 184 17:04:08 -3627.991787 0.0193 MDMin: 185 17:04:09 -3627.991203 0.0190 MDMin: 186 17:04:09 -3627.990411 0.0269 MDMin: 187 17:04:10 -3627.989615 0.0882 MDMin: 188 17:04:11 -3627.989361 0.0339 MDMin: 189 17:04:11 -3627.989156 0.0180 MDMin: 190 17:04:12 -3627.988701 0.0178 MDMin: 191 17:04:13 -3627.988029 0.0174 MDMin: 192 17:04:13 -3627.987216 0.0544 MDMin: 193 17:04:14 -3627.986784 0.0592 MDMin: 194 17:04:15 -3627.986656 0.0335 MDMin: 195 17:04:15 -3627.986276 0.0349 MDMin: 196 17:04:17 -3627.985968 0.0266 MDMin: 197 17:04:17 -3627.985638 0.0216 MDMin: 198 17:04:18 -3627.985249 0.0262 MDMin: 199 17:04:19 -3627.984848 0.0363 MDMin: 200 17:04:20 -3627.984542 0.0310 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3628.042881 Iterations: 14 Function evaluations: 28 Formation Energy: 2.0846016242471705 Migration Energy: 0.372519255064617 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.36988759111795844, 2.0881869348822875] [6, 0.4089232309529507, 2.0857234810855516] [7, 0.372519255064617, 2.0846016242471705] [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: [0.36988759111795844, 0.4089232309529507] Fitting Results: (array([ 0.46254362, -11.58200303]), 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: [0.4089232309529507, 0.372519255064617] Fitting Results: (array([ 0.31060383, 21.23699028]), 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: [0.36988759111795844, 0.4089232309529507, 0.372519255064617] Fitting Results: (array([ 0.39442938, -2.055831 ]), array([0.00089542]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.0881869348822875, 2.0857234810855516] Fitting Results: (array([2.08233962, 0.73091486]), 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: [2.0857234810855516, 2.0846016242471705] Fitting Results: (array([2.08269358, 0.65445771]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.0881869348822875, 2.0857234810855516, 2.0846016242471705] Fitting Results: (array([2.0824983, 0.7087221]), array([4.85973916e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.31060383150650633, 0.08382554768315886] Vacancy Formation Energy: [2.082693584270082, 0.0001952851650659504] 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" 0.31060383150650633 "source-unit" "eV" "source-std-uncert-value" 0.08382554768315886 } "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" 3.031088918447495 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088918447495 "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" [ "V" ] } } { "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" 2.082693584270082 "source-unit" "eV" "source-std-uncert-value" 0.0001952851650659504 } "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" 3.031088918447495 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088918447495 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.600000005892952 "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" 3.031088918447495 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088918447495 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088918447495 "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" [ "V" ] } } ]