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 Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 bcc [2.855312466621399] 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 19:43:20 -996.638817 0.6913 MDMin: 1 19:43:37 -996.697413 0.5291 MDMin: 2 19:43:52 -996.796148 0.3108 MDMin: 3 19:44:11 -996.847278 0.1632 MDMin: 4 19:44:24 -996.862205 0.1108 MDMin: 5 19:44:34 -996.864784 0.1086 MDMin: 6 19:44:47 -996.867410 0.0985 MDMin: 7 19:44:58 -996.868475 0.0923 MDMin: 8 19:45:09 -996.869254 0.0786 MDMin: 9 19:45:19 -996.869939 0.0684 MDMin: 10 19:45:29 -996.870267 0.0616 MDMin: 11 19:45:37 -996.870443 0.0650 MDMin: 12 19:45:47 -996.870589 0.0554 MDMin: 13 19:46:00 -996.870781 0.0495 MDMin: 14 19:46:12 -996.870975 0.0536 MDMin: 15 19:46:23 -996.871026 0.0431 MDMin: 16 19:46:34 -996.871084 0.0424 MDMin: 17 19:46:45 -996.871177 0.0473 MDMin: 18 19:46:55 -996.871202 0.0452 MDMin: 19 19:47:05 -996.871236 0.0446 MDMin: 20 19:47:14 -996.871279 0.0453 MDMin: 21 19:47:24 -996.871298 0.0471 MDMin: 22 19:47:33 -996.871306 0.0442 MDMin: 23 19:47:39 -996.871319 0.0489 MDMin: 24 19:47:46 -996.871323 0.0433 MDMin: 25 19:47:55 -996.871333 0.0411 MDMin: 26 19:48:02 -996.871342 0.0509 MDMin: 27 19:48:11 -996.871348 0.0506 MDMin: 28 19:48:19 -996.871347 0.0432 MDMin: 29 19:48:29 -996.871349 0.0423 MDMin: 30 19:48:37 -996.871353 0.0422 MDMin: 31 19:48:45 -996.871352 0.0449 MDMin: 32 19:48:52 -996.871341 0.0540 MDMin: 33 19:49:01 -996.871322 0.0696 MDMin: 34 19:49:08 -996.871299 0.0892 MDMin: 35 19:49:14 -996.871279 0.1060 MDMin: 36 19:49:22 -996.871270 0.1122 MDMin: 37 19:49:29 -996.871266 0.1145 MDMin: 38 19:49:36 -996.871257 0.1182 MDMin: 39 19:49:43 -996.871244 0.1188 MDMin: 40 19:49:51 -996.871230 0.1314 MDMin: 41 19:49:58 -996.871221 0.1493 MDMin: 42 19:50:06 -996.871215 0.1614 MDMin: 43 19:50:13 -996.871207 0.1796 MDMin: 44 19:50:22 -996.871195 0.2016 MDMin: 45 19:50:29 -996.871185 0.2184 MDMin: 46 19:50:39 -996.871178 0.2259 MDMin: 47 19:50:45 -996.871172 0.2302 MDMin: 48 19:50:52 -996.871163 0.2296 MDMin: 49 19:50:58 -996.871153 0.2183 MDMin: 50 19:51:04 -996.871145 0.2036 MDMin: 51 19:51:10 -996.871140 0.1912 MDMin: 52 19:51:16 -996.871132 0.1695 MDMin: 53 19:51:25 -996.871121 0.1382 MDMin: 54 19:51:32 -996.871112 0.1159 MDMin: 55 19:51:39 -996.871108 0.1069 MDMin: 56 19:51:44 -996.870972 0.0641 MDMin: 57 19:51:50 -996.870781 0.0581 MDMin: 58 19:51:57 -996.870483 0.0493 MDMin: 59 19:52:03 -996.870155 0.0405 MDMin: 60 19:52:09 -996.870024 0.0373 MDMin: 61 19:52:15 -996.869952 0.0385 MDMin: 62 19:52:22 -996.869787 0.0419 MDMin: 63 19:52:26 -996.869554 0.0477 MDMin: 64 19:52:33 -996.869292 0.0564 MDMin: 65 19:52:38 -996.869109 0.0652 MDMin: 66 19:52:43 -996.869059 0.0682 MDMin: 67 19:52:49 -996.868977 0.0736 MDMin: 68 19:52:55 -996.868865 0.0813 MDMin: 69 19:53:01 -996.868751 0.0894 MDMin: 70 19:53:06 -996.868675 0.1112 MDMin: 71 19:53:11 -996.868644 0.1234 MDMin: 72 19:53:15 -996.868606 0.1406 MDMin: 73 19:53:21 -996.868559 0.1664 MDMin: 74 19:53:24 -996.868515 0.1952 MDMin: 75 19:53:30 -996.868487 0.2152 MDMin: 76 19:53:36 -996.868472 0.2255 MDMin: 77 19:53:41 -996.868456 0.2342 MDMin: 78 19:53:46 -996.868440 0.2352 MDMin: 79 19:53:50 -996.868428 0.2229 MDMin: 80 19:53:54 -996.868424 0.2096 MDMin: 81 19:53:59 -996.868422 0.1946 MDMin: 82 19:54:04 -996.868421 0.1680 MDMin: 83 19:54:08 -996.868425 0.1343 MDMin: 84 19:54:13 -996.868430 0.1153 MDMin: 85 19:54:16 -996.868434 0.1057 MDMin: 86 19:54:20 -996.868444 0.0877 MDMin: 87 19:54:23 -996.868464 0.0638 MDMin: 88 19:54:27 -996.868495 0.0432 MDMin: 89 19:54:31 -996.868506 0.0387 MDMin: 90 19:54:35 -996.868514 0.0361 MDMin: 91 19:54:38 -996.868534 0.0303 MDMin: 92 19:54:43 -996.868569 0.0255 MDMin: 93 19:54:47 -996.868621 0.0272 MDMin: 94 19:54:51 -996.868585 0.1462 MDMin: 95 19:54:55 -996.868565 0.1458 MDMin: 96 19:54:59 -996.868508 0.1418 MDMin: 97 19:55:02 -996.868445 0.1325 MDMin: 98 19:55:06 -996.868402 0.1204 MDMin: 99 19:55:10 -996.868386 0.1142 MDMin: 100 19:55:14 -996.868370 0.1045 MDMin: 101 19:55:17 -996.868358 0.0886 MDMin: 102 19:55:22 -996.868360 0.0732 MDMin: 103 19:55:26 -996.868365 0.0676 MDMin: 104 19:55:30 -996.868377 0.0600 MDMin: 105 19:55:33 -996.868403 0.0490 MDMin: 106 19:55:36 -996.868444 0.0386 MDMin: 107 19:55:41 -996.868467 0.0349 MDMin: 108 19:55:44 -996.868490 0.0316 MDMin: 109 19:55:48 -996.868536 0.0273 MDMin: 110 19:55:52 -996.868605 0.0280 MDMin: 111 19:55:57 -996.868666 0.0284 MDMin: 112 19:56:01 -996.868692 0.0285 MDMin: 113 19:56:06 -996.868748 0.0288 MDMin: 114 19:56:10 -996.868840 0.0292 MDMin: 115 19:56:14 -996.868969 0.0297 MDMin: 116 19:56:18 -996.869081 0.0299 MDMin: 117 19:56:21 -996.869108 0.0300 MDMin: 118 19:56:25 -996.869183 0.0302 MDMin: 119 19:56:29 -996.869285 0.0303 MDMin: 120 19:56:33 -996.869374 0.0305 MDMin: 121 19:56:36 -996.869413 0.0306 MDMin: 122 19:56:40 -996.869472 0.0307 MDMin: 123 19:56:44 -996.869560 0.0309 MDMin: 124 19:56:47 -996.869660 0.0311 MDMin: 125 19:56:50 -996.869722 0.0312 MDMin: 126 19:56:53 -996.869760 0.0313 MDMin: 127 19:56:57 -996.869828 0.0315 MDMin: 128 19:57:00 -996.869925 0.0318 MDMin: 129 19:57:04 -996.870030 0.0322 MDMin: 130 19:57:08 -996.870087 0.0325 MDMin: 131 19:57:12 -996.870121 0.0326 MDMin: 132 19:57:15 -996.870188 0.0330 MDMin: 133 19:57:19 -996.870285 0.0336 MDMin: 134 19:57:23 -996.870400 0.0344 MDMin: 135 19:57:27 -996.870473 0.0351 MDMin: 136 19:57:31 -996.870500 0.0354 MDMin: 137 19:57:35 -996.870563 0.0361 MDMin: 138 19:57:39 -996.870656 0.0374 MDMin: 139 19:57:43 -996.870770 0.0393 MDMin: 140 19:57:47 -996.870864 0.0413 MDMin: 141 19:57:50 -996.870893 0.0421 MDMin: 142 19:57:54 -996.870940 0.0435 MDMin: 143 19:57:57 -996.871012 0.0459 MDMin: 144 19:58:01 -996.871095 0.0493 MDMin: 145 19:58:05 -996.871156 0.0524 MDMin: 146 19:58:08 -996.871184 0.0541 MDMin: 147 19:58:12 -996.871230 0.0571 MDMin: 148 19:58:17 -996.871295 0.0622 MDMin: 149 19:58:21 -996.871366 0.0693 MDMin: 150 19:58:24 -996.871414 0.0753 MDMin: 151 19:58:28 -996.871441 0.0792 MDMin: 152 19:58:32 -996.871483 0.0858 MDMin: 153 19:58:36 -996.871540 0.0962 MDMin: 154 19:58:40 -996.871601 0.1092 MDMin: 155 19:58:44 -996.871641 0.1193 MDMin: 156 19:58:47 -996.871667 0.1265 MDMin: 157 19:58:51 -996.871705 0.1370 MDMin: 158 19:58:54 -996.871754 0.1509 MDMin: 159 19:58:58 -996.871804 0.1638 MDMin: 160 19:59:02 -996.871837 0.1709 MDMin: 161 19:59:05 -996.871862 0.1747 MDMin: 162 19:59:09 -996.871896 0.1769 MDMin: 163 19:59:13 -996.871940 0.1734 MDMin: 164 19:59:17 -996.871980 0.1636 MDMin: 165 19:59:20 -996.872004 0.1551 MDMin: 166 19:59:24 -996.872029 0.1442 MDMin: 167 19:59:28 -996.872063 0.1274 MDMin: 168 19:59:32 -996.872102 0.1079 MDMin: 169 19:59:35 -996.872129 0.0952 MDMin: 170 19:59:39 -996.872148 0.0868 MDMin: 171 19:59:43 -996.872176 0.0748 MDMin: 172 19:59:47 -996.872213 0.0599 MDMin: 173 19:59:51 -996.872246 0.0489 MDMin: 174 19:59:55 -996.872261 0.0446 MDMin: 175 20:00:00 -996.872285 0.0382 MDMin: 176 20:00:04 -996.872320 0.0299 MDMin: 177 20:00:08 -996.872356 0.0305 MDMin: 178 20:00:11 -996.872371 0.0306 MDMin: 179 20:00:14 -996.872387 0.0307 MDMin: 180 20:00:19 -996.872413 0.0308 MDMin: 181 20:00:23 -996.872446 0.0308 MDMin: 182 20:00:27 -996.872467 0.0306 MDMin: 183 20:00:31 -996.872475 0.0306 MDMin: 184 20:00:35 -996.872497 0.0304 MDMin: 185 20:00:39 -996.872529 0.0301 MDMin: 186 20:00:43 -996.872562 0.0296 MDMin: 187 20:00:48 -996.872572 0.0295 MDMin: 188 20:00:51 -996.872585 0.0293 MDMin: 189 20:00:56 -996.872605 0.0290 MDMin: 190 20:01:00 -996.872631 0.0286 MDMin: 191 20:01:04 -996.872650 0.0283 MDMin: 192 20:01:09 -996.872656 0.0282 MDMin: 193 20:01:11 -996.872672 0.0279 MDMin: 194 20:01:16 -996.872694 0.0276 MDMin: 195 20:01:20 -996.872717 0.0272 MDMin: 196 20:01:24 -996.872726 0.0270 MDMin: 197 20:01:27 -996.872733 0.0269 MDMin: 198 20:01:31 -996.872746 0.0267 MDMin: 199 20:01:34 -996.872764 0.0263 MDMin: 200 20:01:38 -996.872784 0.0260 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 996.960231 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7219962313751012 Migration Energy: 0.550367064207876 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 20:02:01 -1727.001968 0.6930 MDMin: 1 20:02:04 -1727.060855 0.5303 MDMin: 2 20:02:09 -1727.160007 0.3106 MDMin: 3 20:02:13 -1727.211201 0.1626 MDMin: 4 20:02:17 -1727.225893 0.1103 MDMin: 5 20:02:22 -1727.228371 0.1081 MDMin: 6 20:02:25 -1727.231109 0.0984 MDMin: 7 20:02:29 -1727.232287 0.0917 MDMin: 8 20:02:32 -1727.233121 0.0781 MDMin: 9 20:02:36 -1727.233828 0.0685 MDMin: 10 20:02:40 -1727.234194 0.0621 MDMin: 11 20:02:44 -1727.234434 0.0650 MDMin: 12 20:02:47 -1727.234611 0.0555 MDMin: 13 20:02:50 -1727.234844 0.0497 MDMin: 14 20:02:54 -1727.235084 0.0419 MDMin: 15 20:02:58 -1727.235218 0.0519 MDMin: 16 20:03:02 -1727.235263 0.0446 MDMin: 17 20:03:06 -1727.235356 0.0448 MDMin: 18 20:03:09 -1727.235464 0.0467 MDMin: 19 20:03:13 -1727.235518 0.0505 MDMin: 20 20:03:17 -1727.235550 0.0423 MDMin: 21 20:03:21 -1727.235576 0.0516 MDMin: 22 20:03:24 -1727.235599 0.0397 MDMin: 23 20:03:29 -1727.235620 0.0522 MDMin: 24 20:03:32 -1727.235631 0.0392 MDMin: 25 20:03:36 -1727.235648 0.0384 MDMin: 26 20:03:39 -1727.235676 0.0524 MDMin: 27 20:03:43 -1727.235679 0.0396 MDMin: 28 20:03:47 -1727.235687 0.0401 MDMin: 29 20:03:51 -1727.235702 0.0421 MDMin: 30 20:03:55 -1727.235715 0.0479 MDMin: 31 20:03:59 -1727.235720 0.0598 MDMin: 32 20:04:02 -1727.235715 0.0780 MDMin: 33 20:04:06 -1727.235703 0.0990 MDMin: 34 20:04:10 -1727.235687 0.1147 MDMin: 35 20:04:14 -1727.235679 0.1180 MDMin: 36 20:04:18 -1727.235677 0.1184 MDMin: 37 20:04:22 -1727.235670 0.1174 MDMin: 38 20:04:26 -1727.235663 0.1142 MDMin: 39 20:04:30 -1727.235657 0.1186 MDMin: 40 20:04:34 -1727.235650 0.1330 MDMin: 41 20:04:38 -1727.235643 0.1503 MDMin: 42 20:04:42 -1727.235635 0.1677 MDMin: 43 20:04:45 -1727.235628 0.1828 MDMin: 44 20:04:49 -1727.235621 0.1971 MDMin: 45 20:04:53 -1727.235614 0.2109 MDMin: 46 20:04:58 -1727.235606 0.2213 MDMin: 47 20:05:02 -1727.235598 0.2258 MDMin: 48 20:05:06 -1727.235592 0.2247 MDMin: 49 20:05:09 -1727.235585 0.2177 MDMin: 50 20:05:13 -1727.235577 0.2035 MDMin: 51 20:05:17 -1727.235570 0.1851 MDMin: 52 20:05:21 -1727.235564 0.1672 MDMin: 53 20:05:25 -1727.235557 0.1481 MDMin: 54 20:05:29 -1727.235550 0.1272 MDMin: 55 20:05:32 -1727.235511 0.0635 MDMin: 56 20:05:36 -1727.235421 0.0605 MDMin: 57 20:05:40 -1727.235220 0.0539 MDMin: 58 20:05:43 -1727.234907 0.0445 MDMin: 59 20:05:47 -1727.234506 0.0370 MDMin: 60 20:05:50 -1727.234133 0.0454 MDMin: 61 20:05:54 -1727.234055 0.0482 MDMin: 62 20:05:58 -1727.233985 0.0509 MDMin: 63 20:06:02 -1727.233854 0.0564 MDMin: 64 20:06:06 -1727.233680 0.0648 MDMin: 65 20:06:10 -1727.233501 0.0750 MDMin: 66 20:06:14 -1727.233391 0.0821 MDMin: 67 20:06:19 -1727.233355 0.0844 MDMin: 68 20:06:22 -1727.233290 0.0882 MDMin: 69 20:06:27 -1727.233203 0.1074 MDMin: 70 20:06:31 -1727.233116 0.1388 MDMin: 71 20:06:35 -1727.233058 0.1678 MDMin: 72 20:06:40 -1727.233038 0.1804 MDMin: 73 20:06:44 -1727.233014 0.1960 MDMin: 74 20:06:49 -1727.232984 0.2161 MDMin: 75 20:06:53 -1727.232955 0.2307 MDMin: 76 20:06:57 -1727.232939 0.2326 MDMin: 77 20:07:01 -1727.232932 0.2298 MDMin: 78 20:07:06 -1727.232923 0.2189 MDMin: 79 20:07:10 -1727.232915 0.1908 MDMin: 80 20:07:14 -1727.232912 0.1567 MDMin: 81 20:07:17 -1727.232912 0.1447 MDMin: 82 20:07:20 -1727.232914 0.1245 MDMin: 83 20:07:24 -1727.232921 0.0951 MDMin: 84 20:07:28 -1727.232933 0.0707 MDMin: 85 20:07:32 -1727.232939 0.0646 MDMin: 86 20:07:37 -1727.232948 0.0559 MDMin: 87 20:07:41 -1727.232965 0.0437 MDMin: 88 20:07:45 -1727.232988 0.0326 MDMin: 89 20:07:48 -1727.233000 0.0288 MDMin: 90 20:07:51 -1727.233009 0.0266 MDMin: 91 20:07:55 -1727.233027 0.0259 MDMin: 92 20:08:00 -1727.233060 0.0271 MDMin: 93 20:08:05 -1727.233024 0.1371 MDMin: 94 20:08:08 -1727.232984 0.1374 MDMin: 95 20:08:12 -1727.232925 0.1352 MDMin: 96 20:08:17 -1727.232868 0.1260 MDMin: 97 20:08:21 -1727.232840 0.1138 MDMin: 98 20:08:26 -1727.232836 0.1100 MDMin: 99 20:08:30 -1727.232831 0.0978 MDMin: 100 20:08:35 -1727.232840 0.0795 MDMin: 101 20:08:39 -1727.232858 0.0683 MDMin: 102 20:08:43 -1727.232865 0.0654 MDMin: 103 20:08:47 -1727.232892 0.0558 MDMin: 104 20:08:50 -1727.232928 0.0469 MDMin: 105 20:08:54 -1727.232954 0.0420 MDMin: 106 20:08:58 -1727.232982 0.0377 MDMin: 107 20:09:02 -1727.233027 0.0320 MDMin: 108 20:09:06 -1727.233087 0.0279 MDMin: 109 20:09:11 -1727.233134 0.0284 MDMin: 110 20:09:15 -1727.233166 0.0286 MDMin: 111 20:09:19 -1727.233220 0.0290 MDMin: 112 20:09:23 -1727.233300 0.0296 MDMin: 113 20:09:28 -1727.233380 0.0300 MDMin: 114 20:09:32 -1727.233419 0.0302 MDMin: 115 20:09:35 -1727.233469 0.0304 MDMin: 116 20:09:40 -1727.233545 0.0308 MDMin: 117 20:09:43 -1727.233635 0.0311 MDMin: 118 20:09:46 -1727.233697 0.0314 MDMin: 119 20:09:51 -1727.233738 0.0315 MDMin: 120 20:09:55 -1727.233804 0.0318 MDMin: 121 20:09:59 -1727.233898 0.0321 MDMin: 122 20:10:04 -1727.233993 0.0325 MDMin: 123 20:10:07 -1727.234043 0.0327 MDMin: 124 20:10:11 -1727.234089 0.0329 MDMin: 125 20:10:14 -1727.234162 0.0332 MDMin: 126 20:10:17 -1727.234257 0.0337 MDMin: 127 20:10:22 -1727.234337 0.0341 MDMin: 128 20:10:25 -1727.234380 0.0343 MDMin: 129 20:10:29 -1727.234437 0.0347 MDMin: 130 20:10:32 -1727.234517 0.0352 MDMin: 131 20:10:35 -1727.234604 0.0358 MDMin: 132 20:10:39 -1727.234662 0.0363 MDMin: 133 20:10:43 -1727.234705 0.0367 MDMin: 134 20:10:46 -1727.234767 0.0373 MDMin: 135 20:10:50 -1727.234849 0.0382 MDMin: 136 20:10:53 -1727.234925 0.0392 MDMin: 137 20:10:57 -1727.234971 0.0399 MDMin: 138 20:11:01 -1727.235018 0.0406 MDMin: 139 20:11:05 -1727.235082 0.0417 MDMin: 140 20:11:09 -1727.235157 0.0432 MDMin: 141 20:11:12 -1727.235217 0.0446 MDMin: 142 20:11:16 -1727.235258 0.0458 MDMin: 143 20:11:20 -1727.235308 0.0472 MDMin: 144 20:11:24 -1727.235372 0.0494 MDMin: 145 20:11:29 -1727.235437 0.0519 MDMin: 146 20:11:33 -1727.235485 0.0540 MDMin: 147 20:11:37 -1727.235525 0.0562 MDMin: 148 20:11:41 -1727.235576 0.0591 MDMin: 149 20:11:45 -1727.235636 0.0632 MDMin: 150 20:11:49 -1727.235690 0.0676 MDMin: 151 20:11:53 -1727.235731 0.0715 MDMin: 152 20:11:56 -1727.235772 0.0761 MDMin: 153 20:11:59 -1727.235822 0.0823 MDMin: 154 20:12:02 -1727.235875 0.0900 MDMin: 155 20:12:06 -1727.235920 0.0976 MDMin: 156 20:12:10 -1727.235958 0.1047 MDMin: 157 20:12:14 -1727.235999 0.1130 MDMin: 158 20:12:18 -1727.236045 0.1232 MDMin: 159 20:12:22 -1727.236090 0.1339 MDMin: 160 20:12:26 -1727.236129 0.1434 MDMin: 161 20:12:30 -1727.236164 0.1517 MDMin: 162 20:12:34 -1727.236203 0.1600 MDMin: 163 20:12:37 -1727.236244 0.1670 MDMin: 164 20:12:41 -1727.236283 0.1709 MDMin: 165 20:12:45 -1727.236316 0.1715 MDMin: 166 20:12:49 -1727.236349 0.1691 MDMin: 167 20:12:52 -1727.236385 0.1627 MDMin: 168 20:12:56 -1727.236421 0.1525 MDMin: 169 20:13:01 -1727.236453 0.1411 MDMin: 170 20:13:03 -1727.236482 0.1296 MDMin: 171 20:13:06 -1727.236513 0.1166 MDMin: 172 20:13:09 -1727.236547 0.1027 MDMin: 173 20:13:13 -1727.236577 0.0907 MDMin: 174 20:13:17 -1727.236603 0.0810 MDMin: 175 20:13:20 -1727.236630 0.0714 MDMin: 176 20:13:24 -1727.236661 0.0614 MDMin: 177 20:13:29 -1727.236690 0.0530 MDMin: 178 20:13:32 -1727.236713 0.0468 MDMin: 179 20:13:34 -1727.236737 0.0411 MDMin: 180 20:13:37 -1727.236765 0.0351 MDMin: 181 20:13:41 -1727.236793 0.0299 MDMin: 182 20:13:45 -1727.236814 0.0299 MDMin: 183 20:13:49 -1727.236835 0.0301 MDMin: 184 20:13:52 -1727.236860 0.0303 MDMin: 185 20:13:57 -1727.236886 0.0304 MDMin: 186 20:14:01 -1727.236907 0.0304 MDMin: 187 20:14:04 -1727.236924 0.0304 MDMin: 188 20:14:06 -1727.236946 0.0304 MDMin: 189 20:14:10 -1727.236971 0.0302 MDMin: 190 20:14:14 -1727.236991 0.0301 MDMin: 191 20:14:19 -1727.237006 0.0300 MDMin: 192 20:14:22 -1727.237025 0.0298 MDMin: 193 20:14:25 -1727.237049 0.0296 MDMin: 194 20:14:29 -1727.237070 0.0294 MDMin: 195 20:14:33 -1727.237082 0.0292 MDMin: 196 20:14:37 -1727.237098 0.0290 MDMin: 197 20:14:40 -1727.237120 0.0287 MDMin: 198 20:14:44 -1727.237141 0.0285 MDMin: 199 20:14:47 -1727.237153 0.0283 MDMin: 200 20:14:51 -1727.237165 0.0281 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1727.324087 Iterations: 15 Function evaluations: 30 Formation Energy: 1.721595757838486 Migration Energy: 0.5496912502489977 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 20:15:12 -2746.299662 0.6930 MDMin: 1 20:15:17 -2746.358566 0.5302 MDMin: 2 20:15:21 -2746.457754 0.3107 MDMin: 3 20:15:26 -2746.509008 0.1629 MDMin: 4 20:15:30 -2746.523751 0.1105 MDMin: 5 20:15:33 -2746.526245 0.1083 MDMin: 6 20:15:35 -2746.528984 0.0985 MDMin: 7 20:15:39 -2746.530169 0.0918 MDMin: 8 20:15:43 -2746.531026 0.0782 MDMin: 9 20:15:46 -2746.531768 0.0683 MDMin: 10 20:15:49 -2746.532153 0.0618 MDMin: 11 20:15:53 -2746.532402 0.0650 MDMin: 12 20:15:57 -2746.532598 0.0553 MDMin: 13 20:16:01 -2746.532854 0.0494 MDMin: 14 20:16:04 -2746.533117 0.0417 MDMin: 15 20:16:09 -2746.533264 0.0519 MDMin: 16 20:16:13 -2746.533319 0.0452 MDMin: 17 20:16:17 -2746.533428 0.0455 MDMin: 18 20:16:21 -2746.533562 0.0466 MDMin: 19 20:16:26 -2746.533635 0.0519 MDMin: 20 20:16:28 -2746.533682 0.0417 MDMin: 21 20:16:32 -2746.533717 0.0527 MDMin: 22 20:16:35 -2746.533747 0.0392 MDMin: 23 20:16:39 -2746.533778 0.0381 MDMin: 24 20:16:43 -2746.533820 0.0526 MDMin: 25 20:16:46 -2746.533838 0.0398 MDMin: 26 20:16:50 -2746.533853 0.0400 MDMin: 27 20:16:54 -2746.533881 0.0414 MDMin: 28 20:16:58 -2746.533912 0.0465 MDMin: 29 20:17:01 -2746.533936 0.0577 MDMin: 30 20:17:05 -2746.533948 0.0755 MDMin: 31 20:17:09 -2746.533942 0.0637 MDMin: 32 20:17:13 -2746.533941 0.0614 MDMin: 33 20:17:16 -2746.533938 0.0538 MDMin: 34 20:17:20 -2746.533929 0.0385 MDMin: 35 20:17:25 -2746.533916 0.0412 MDMin: 36 20:17:29 -2746.533913 0.0425 MDMin: 37 20:17:32 -2746.533904 0.0465 MDMin: 38 20:17:36 -2746.533894 0.0520 MDMin: 39 20:17:40 -2746.533886 0.0562 MDMin: 40 20:17:43 -2746.533880 0.0598 MDMin: 41 20:17:46 -2746.533869 0.0680 MDMin: 42 20:17:50 -2746.533866 0.0620 MDMin: 43 20:17:54 -2746.533856 0.0557 MDMin: 44 20:17:57 -2746.533834 0.0584 MDMin: 45 20:18:01 -2746.533801 0.0671 MDMin: 46 20:18:05 -2746.533784 0.0730 MDMin: 47 20:18:08 -2746.533779 0.0746 MDMin: 48 20:18:11 -2746.533764 0.0792 MDMin: 49 20:18:14 -2746.533748 0.0825 MDMin: 50 20:18:18 -2746.533735 0.0842 MDMin: 51 20:18:22 -2746.533722 0.0848 MDMin: 52 20:18:25 -2746.533707 0.0840 MDMin: 53 20:18:27 -2746.533692 0.0940 MDMin: 54 20:18:29 -2746.533677 0.1069 MDMin: 55 20:18:33 -2746.533664 0.1191 MDMin: 56 20:18:37 -2746.533650 0.1327 MDMin: 57 20:18:40 -2746.533635 0.1484 MDMin: 58 20:18:44 -2746.533620 0.1645 MDMin: 59 20:18:47 -2746.533606 0.1787 MDMin: 60 20:18:50 -2746.533593 0.1909 MDMin: 61 20:18:54 -2746.533579 0.2012 MDMin: 62 20:18:58 -2746.533565 0.2079 MDMin: 63 20:19:02 -2746.533551 0.2088 MDMin: 64 20:19:05 -2746.533538 0.2045 MDMin: 65 20:19:08 -2746.533526 0.1953 MDMin: 66 20:19:12 -2746.533512 0.1804 MDMin: 67 20:19:16 -2746.533499 0.1620 MDMin: 68 20:19:19 -2746.533487 0.1446 MDMin: 69 20:19:21 -2746.533476 0.1283 MDMin: 70 20:19:23 -2746.533463 0.1111 MDMin: 71 20:19:27 -2746.533450 0.0949 MDMin: 72 20:19:30 -2746.533343 0.0415 MDMin: 73 20:19:34 -2746.533245 0.0394 MDMin: 74 20:19:37 -2746.533050 0.0349 MDMin: 75 20:19:41 -2746.532765 0.0329 MDMin: 76 20:19:45 -2746.532464 0.0352 MDMin: 77 20:19:48 -2746.532358 0.0372 MDMin: 78 20:19:52 -2746.532304 0.0384 MDMin: 79 20:19:56 -2746.532172 0.0415 MDMin: 80 20:19:59 -2746.531990 0.0465 MDMin: 81 20:20:01 -2746.531802 0.0528 MDMin: 82 20:20:03 -2746.531705 0.0567 MDMin: 83 20:20:06 -2746.531671 0.0582 MDMin: 84 20:20:10 -2746.531592 0.0614 MDMin: 85 20:20:13 -2746.531491 0.0649 MDMin: 86 20:20:16 -2746.531394 0.0775 MDMin: 87 20:20:20 -2746.531339 0.0936 MDMin: 88 20:20:23 -2746.531321 0.1009 MDMin: 89 20:20:26 -2746.531290 0.1154 MDMin: 90 20:20:30 -2746.531253 0.1389 MDMin: 91 20:20:33 -2746.531223 0.1686 MDMin: 92 20:20:37 -2746.531209 0.1919 MDMin: 93 20:20:40 -2746.531206 0.2002 MDMin: 94 20:20:44 -2746.531204 0.2084 MDMin: 95 20:20:47 -2746.531204 0.2131 MDMin: 96 20:20:49 -2746.531211 0.2049 MDMin: 97 20:20:53 -2746.531219 0.1917 MDMin: 98 20:20:57 -2746.531224 0.1827 MDMin: 99 20:21:01 -2746.531236 0.1609 MDMin: 100 20:21:04 -2746.531261 0.1229 MDMin: 101 20:21:08 -2746.531297 0.0848 MDMin: 102 20:21:12 -2746.531309 0.0771 MDMin: 103 20:21:15 -2746.531321 0.0698 MDMin: 104 20:21:19 -2746.531347 0.0569 MDMin: 105 20:21:23 -2746.531389 0.0410 MDMin: 106 20:21:26 -2746.531433 0.0298 MDMin: 107 20:21:30 -2746.531446 0.0276 MDMin: 108 20:21:33 -2746.531475 0.0252 MDMin: 109 20:21:37 -2746.531371 0.1409 MDMin: 110 20:21:40 -2746.531317 0.1378 MDMin: 111 20:21:43 -2746.531238 0.1292 MDMin: 112 20:21:47 -2746.531157 0.1105 MDMin: 113 20:21:50 -2746.531112 0.0779 MDMin: 114 20:21:54 -2746.531155 0.0414 MDMin: 115 20:21:57 -2746.531170 0.0377 MDMin: 116 20:22:00 -2746.531178 0.0361 MDMin: 117 20:22:03 -2746.531206 0.0314 MDMin: 118 20:22:06 -2746.531259 0.0277 MDMin: 119 20:22:09 -2746.531331 0.0285 MDMin: 120 20:22:13 -2746.531369 0.0288 MDMin: 121 20:22:17 -2746.531396 0.0290 MDMin: 122 20:22:21 -2746.531453 0.0294 MDMin: 123 20:22:24 -2746.531546 0.0299 MDMin: 124 20:22:27 -2746.531666 0.0305 MDMin: 125 20:22:31 -2746.531729 0.0308 MDMin: 126 20:22:35 -2746.531752 0.0309 MDMin: 127 20:22:39 -2746.531820 0.0311 MDMin: 128 20:22:42 -2746.531910 0.0315 MDMin: 129 20:22:44 -2746.531988 0.0318 MDMin: 130 20:22:46 -2746.532033 0.0320 MDMin: 131 20:22:49 -2746.532092 0.0322 MDMin: 132 20:22:52 -2746.532176 0.0326 MDMin: 133 20:22:56 -2746.532266 0.0330 MDMin: 134 20:22:59 -2746.532325 0.0333 MDMin: 135 20:23:02 -2746.532372 0.0335 MDMin: 136 20:23:05 -2746.532442 0.0339 MDMin: 137 20:23:09 -2746.532532 0.0344 MDMin: 138 20:23:12 -2746.532614 0.0350 MDMin: 139 20:23:16 -2746.532663 0.0353 MDMin: 140 20:23:19 -2746.532717 0.0358 MDMin: 141 20:23:22 -2746.532793 0.0364 MDMin: 142 20:23:25 -2746.532877 0.0372 MDMin: 143 20:23:28 -2746.532940 0.0379 MDMin: 144 20:23:32 -2746.532986 0.0385 MDMin: 145 20:23:35 -2746.533047 0.0392 MDMin: 146 20:23:38 -2746.533124 0.0404 MDMin: 147 20:23:41 -2746.533198 0.0416 MDMin: 148 20:23:43 -2746.533249 0.0426 MDMin: 149 20:23:46 -2746.533297 0.0436 MDMin: 150 20:23:48 -2746.533359 0.0450 MDMin: 151 20:23:51 -2746.533431 0.0469 MDMin: 152 20:23:54 -2746.533493 0.0488 MDMin: 153 20:23:57 -2746.533537 0.0504 MDMin: 154 20:24:00 -2746.533588 0.0523 MDMin: 155 20:24:03 -2746.533650 0.0551 MDMin: 156 20:24:07 -2746.533713 0.0583 MDMin: 157 20:24:09 -2746.533763 0.0614 MDMin: 158 20:24:11 -2746.533806 0.0644 MDMin: 159 20:24:13 -2746.533857 0.0685 MDMin: 160 20:24:15 -2746.533914 0.0739 MDMin: 161 20:24:17 -2746.533969 0.0799 MDMin: 162 20:24:20 -2746.534012 0.0856 MDMin: 163 20:24:23 -2746.534055 0.0917 MDMin: 164 20:24:27 -2746.534104 0.0995 MDMin: 165 20:24:30 -2746.534155 0.1087 MDMin: 166 20:24:33 -2746.534202 0.1179 MDMin: 167 20:24:36 -2746.534241 0.1263 MDMin: 168 20:24:39 -2746.534282 0.1352 MDMin: 169 20:24:42 -2746.534328 0.1449 MDMin: 170 20:24:46 -2746.534373 0.1539 MDMin: 171 20:24:49 -2746.534412 0.1605 MDMin: 172 20:24:53 -2746.534449 0.1649 MDMin: 173 20:24:57 -2746.534487 0.1669 MDMin: 174 20:25:00 -2746.534528 0.1656 MDMin: 175 20:25:04 -2746.534567 0.1607 MDMin: 176 20:25:07 -2746.534600 0.1534 MDMin: 177 20:25:10 -2746.534634 0.1438 MDMin: 178 20:25:13 -2746.534670 0.1314 MDMin: 179 20:25:15 -2746.534706 0.1182 MDMin: 180 20:25:18 -2746.534737 0.1066 MDMin: 181 20:25:21 -2746.534767 0.0959 MDMin: 182 20:25:25 -2746.534799 0.0848 MDMin: 183 20:25:29 -2746.534832 0.0739 MDMin: 184 20:25:31 -2746.534862 0.0650 MDMin: 185 20:25:35 -2746.534888 0.0577 MDMin: 186 20:25:38 -2746.534917 0.0506 MDMin: 187 20:25:41 -2746.534948 0.0435 MDMin: 188 20:25:44 -2746.534976 0.0377 MDMin: 189 20:25:47 -2746.535000 0.0334 MDMin: 190 20:25:51 -2746.535025 0.0293 MDMin: 191 20:25:54 -2746.535053 0.0295 MDMin: 192 20:25:57 -2746.535080 0.0298 MDMin: 193 20:26:00 -2746.535102 0.0299 MDMin: 194 20:26:04 -2746.535123 0.0300 MDMin: 195 20:26:07 -2746.535148 0.0301 MDMin: 196 20:26:11 -2746.535174 0.0301 MDMin: 197 20:26:13 -2746.535195 0.0300 MDMin: 198 20:26:16 -2746.535213 0.0300 MDMin: 199 20:26:19 -2746.535235 0.0298 MDMin: 200 20:26:23 -2746.535259 0.0297 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2746.622097 Iterations: 15 Function evaluations: 30 Formation Energy: 1.721415082652129 Migration Energy: 0.5493675431907832 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.550367064207876, 1.7219962313751012] [6, 0.5496912502489977, 1.721595757838486] [7, 0.5493675431907832, 1.721415082652129] [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: [0.550367064207876, 0.5496912502489977] Fitting Results: (array([0.54876293, 0.20051623]), 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: [0.5496912502489977, 0.5493675431907832] Fitting Results: (array([0.54881699, 0.18884101]), 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: [0.550367064207876, 0.5496912502489977, 0.5493675431907832] Fitting Results: (array([0.54878717, 0.19712733]), array([1.13320036e-10]), 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: [1.7219962313751012, 1.721595757838486] Fitting Results: (array([1.72104566, 0.11882182]), 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: [1.721595757838486, 1.721415082652129] Fitting Results: (array([1.72110779, 0.1054005 ]), 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: [1.7219962313751012, 1.721595757838486, 1.721415082652129] Fitting Results: (array([1.72107351, 0.11492609]), array([1.49750148e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5488169863043713, 2.9820582659767503e-05] Vacancy Formation Energy: [1.7211077925713958, 3.4280441252976246e-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" 0.5488169863043713 "source-unit" "eV" "source-std-uncert-value" 2.9820582659767503e-05 } "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" 2.855312466621399 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312466621399 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312466621399 "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" 1.7211077925713958 "source-unit" "eV" "source-std-uncert-value" 3.4280441252976246e-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" 2.855312466621399 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312466621399 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312466621399 "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" -8.02596461290191 "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" 2.855312466621399 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312466621399 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312466621399 "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" ] } } ]