Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Fe EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_004 bcc [2.8553125709300002] 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 22:51:48 -996.638808 0.6921 MDMin: 1 22:51:48 -996.697432 0.5292 MDMin: 2 22:51:48 -996.796189 0.3105 MDMin: 3 22:51:48 -996.847339 0.1629 MDMin: 4 22:51:48 -996.862229 0.1106 MDMin: 5 22:51:48 -996.864786 0.1084 MDMin: 6 22:51:48 -996.867422 0.0984 MDMin: 7 22:51:49 -996.868443 0.0923 MDMin: 8 22:51:49 -996.869269 0.0786 MDMin: 9 22:51:49 -996.869947 0.0685 MDMin: 10 22:51:49 -996.870225 0.0680 MDMin: 11 22:51:49 -996.870393 0.0602 MDMin: 12 22:51:49 -996.870600 0.0606 MDMin: 13 22:51:49 -996.870762 0.0525 MDMin: 14 22:51:49 -996.870922 0.0469 MDMin: 15 22:51:50 -996.871047 0.0499 MDMin: 16 22:51:50 -996.871106 0.0467 MDMin: 17 22:51:50 -996.871157 0.0443 MDMin: 18 22:51:50 -996.871199 0.0429 MDMin: 19 22:51:50 -996.871248 0.0413 MDMin: 20 22:51:50 -996.871269 0.0401 MDMin: 21 22:51:50 -996.871291 0.0460 MDMin: 22 22:51:50 -996.871301 0.0455 MDMin: 23 22:51:51 -996.871312 0.0425 MDMin: 24 22:51:51 -996.871318 0.0423 MDMin: 25 22:51:51 -996.871332 0.0419 MDMin: 26 22:51:51 -996.871338 0.0473 MDMin: 27 22:51:51 -996.871343 0.0469 MDMin: 28 22:51:51 -996.871341 0.0498 MDMin: 29 22:51:51 -996.871342 0.0500 MDMin: 30 22:51:51 -996.871343 0.0511 MDMin: 31 22:51:52 -996.871339 0.0558 MDMin: 32 22:51:52 -996.871327 0.0669 MDMin: 33 22:51:52 -996.871309 0.0834 MDMin: 34 22:51:52 -996.871288 0.1021 MDMin: 35 22:51:52 -996.871267 0.1155 MDMin: 36 22:51:52 -996.871251 0.1177 MDMin: 37 22:51:52 -996.871247 0.1167 MDMin: 38 22:51:52 -996.871240 0.1205 MDMin: 39 22:51:53 -996.871230 0.1398 MDMin: 40 22:51:53 -996.871220 0.1600 MDMin: 41 22:51:53 -996.871213 0.1749 MDMin: 42 22:51:53 -996.871207 0.1885 MDMin: 43 22:51:53 -996.871199 0.2046 MDMin: 44 22:51:53 -996.871189 0.2195 MDMin: 45 22:51:53 -996.871180 0.2271 MDMin: 46 22:51:53 -996.871174 0.2283 MDMin: 47 22:51:54 -996.871167 0.2245 MDMin: 48 22:51:54 -996.871159 0.2119 MDMin: 49 22:51:54 -996.871150 0.1920 MDMin: 50 22:51:54 -996.871144 0.1753 MDMin: 51 22:51:54 -996.871138 0.1579 MDMin: 52 22:51:54 -996.871130 0.1348 MDMin: 53 22:51:54 -996.871122 0.1116 MDMin: 54 22:51:54 -996.871044 0.0655 MDMin: 55 22:51:54 -996.870958 0.0628 MDMin: 56 22:51:54 -996.870751 0.0562 MDMin: 57 22:51:54 -996.870432 0.0466 MDMin: 58 22:51:55 -996.870038 0.0371 MDMin: 59 22:51:55 -996.869801 0.0418 MDMin: 60 22:51:55 -996.869758 0.0429 MDMin: 61 22:51:55 -996.869608 0.0470 MDMin: 62 22:51:55 -996.869523 0.0498 MDMin: 63 22:51:55 -996.869407 0.0540 MDMin: 64 22:51:55 -996.869260 0.0602 MDMin: 65 22:51:55 -996.869124 0.0673 MDMin: 66 22:51:56 -996.869042 0.0723 MDMin: 67 22:51:56 -996.868981 0.0765 MDMin: 68 22:51:56 -996.868902 0.0821 MDMin: 69 22:51:56 -996.868813 0.0885 MDMin: 70 22:51:56 -996.868738 0.1068 MDMin: 71 22:51:56 -996.868692 0.1230 MDMin: 72 22:51:56 -996.868652 0.1396 MDMin: 73 22:51:57 -996.868607 0.1616 MDMin: 74 22:51:57 -996.868562 0.1874 MDMin: 75 22:51:57 -996.868528 0.2093 MDMin: 76 22:51:57 -996.868505 0.2235 MDMin: 77 22:51:57 -996.868485 0.2338 MDMin: 78 22:51:57 -996.868465 0.2387 MDMin: 79 22:51:57 -996.868448 0.2331 MDMin: 80 22:51:57 -996.868437 0.2208 MDMin: 81 22:51:58 -996.868431 0.2061 MDMin: 82 22:51:58 -996.868426 0.1837 MDMin: 83 22:51:58 -996.868423 0.1544 MDMin: 84 22:51:58 -996.868423 0.1323 MDMin: 85 22:51:58 -996.868424 0.1182 MDMin: 86 22:51:58 -996.868428 0.1003 MDMin: 87 22:51:58 -996.868437 0.0799 MDMin: 88 22:51:59 -996.868446 0.0662 MDMin: 89 22:51:59 -996.868452 0.0600 MDMin: 90 22:51:59 -996.868464 0.0508 MDMin: 91 22:51:59 -996.868484 0.0393 MDMin: 92 22:51:59 -996.868506 0.0307 MDMin: 93 22:51:59 -996.868516 0.0280 MDMin: 94 22:51:59 -996.868532 0.0255 MDMin: 95 22:52:00 -996.868557 0.0264 MDMin: 96 22:52:00 -996.868589 0.0274 MDMin: 97 22:52:00 -996.868605 0.0277 MDMin: 98 22:52:00 -996.868573 0.1445 MDMin: 99 22:52:00 -996.868536 0.1437 MDMin: 100 22:52:00 -996.868473 0.1386 MDMin: 101 22:52:00 -996.868404 0.1230 MDMin: 102 22:52:01 -996.868360 0.0917 MDMin: 103 22:52:01 -996.868377 0.0587 MDMin: 104 22:52:01 -996.868383 0.0558 MDMin: 105 22:52:01 -996.868415 0.0447 MDMin: 106 22:52:01 -996.868424 0.0427 MDMin: 107 22:52:01 -996.868459 0.0360 MDMin: 108 22:52:01 -996.868494 0.0311 MDMin: 109 22:52:02 -996.868522 0.0280 MDMin: 110 22:52:02 -996.868561 0.0278 MDMin: 111 22:52:02 -996.868616 0.0284 MDMin: 112 22:52:02 -996.868672 0.0288 MDMin: 113 22:52:02 -996.868710 0.0290 MDMin: 114 22:52:02 -996.868756 0.0292 MDMin: 115 22:52:02 -996.868820 0.0296 MDMin: 116 22:52:03 -996.868893 0.0299 MDMin: 117 22:52:03 -996.868945 0.0300 MDMin: 118 22:52:03 -996.868990 0.0302 MDMin: 119 22:52:03 -996.869053 0.0304 MDMin: 120 22:52:03 -996.869134 0.0306 MDMin: 121 22:52:03 -996.869207 0.0308 MDMin: 122 22:52:03 -996.869254 0.0309 MDMin: 123 22:52:03 -996.869310 0.0310 MDMin: 124 22:52:04 -996.869387 0.0312 MDMin: 125 22:52:04 -996.869470 0.0314 MDMin: 126 22:52:04 -996.869530 0.0315 MDMin: 127 22:52:04 -996.869579 0.0317 MDMin: 128 22:52:04 -996.869645 0.0318 MDMin: 129 22:52:04 -996.869727 0.0321 MDMin: 130 22:52:04 -996.869803 0.0323 MDMin: 131 22:52:04 -996.869854 0.0325 MDMin: 132 22:52:04 -996.869908 0.0327 MDMin: 133 22:52:04 -996.869980 0.0330 MDMin: 134 22:52:04 -996.870059 0.0334 MDMin: 135 22:52:05 -996.870121 0.0338 MDMin: 136 22:52:05 -996.870169 0.0341 MDMin: 137 22:52:05 -996.870229 0.0345 MDMin: 138 22:52:05 -996.870302 0.0350 MDMin: 139 22:52:05 -996.870373 0.0357 MDMin: 140 22:52:05 -996.870424 0.0362 MDMin: 141 22:52:05 -996.870473 0.0368 MDMin: 142 22:52:05 -996.870535 0.0376 MDMin: 143 22:52:05 -996.870604 0.0386 MDMin: 144 22:52:05 -996.870663 0.0396 MDMin: 145 22:52:05 -996.870709 0.0405 MDMin: 146 22:52:06 -996.870760 0.0416 MDMin: 147 22:52:06 -996.870821 0.0430 MDMin: 148 22:52:06 -996.870882 0.0448 MDMin: 149 22:52:06 -996.870932 0.0464 MDMin: 150 22:52:06 -996.870976 0.0481 MDMin: 151 22:52:06 -996.871026 0.0503 MDMin: 152 22:52:06 -996.871083 0.0531 MDMin: 153 22:52:06 -996.871137 0.0562 MDMin: 154 22:52:06 -996.871180 0.0592 MDMin: 155 22:52:06 -996.871223 0.0626 MDMin: 156 22:52:06 -996.871272 0.0670 MDMin: 157 22:52:07 -996.871323 0.0726 MDMin: 158 22:52:07 -996.871369 0.0785 MDMin: 159 22:52:07 -996.871409 0.0845 MDMin: 160 22:52:07 -996.871450 0.0915 MDMin: 161 22:52:07 -996.871496 0.1001 MDMin: 162 22:52:07 -996.871541 0.1099 MDMin: 163 22:52:07 -996.871581 0.1197 MDMin: 164 22:52:07 -996.871618 0.1295 MDMin: 165 22:52:07 -996.871657 0.1402 MDMin: 166 22:52:07 -996.871698 0.1515 MDMin: 167 22:52:07 -996.871737 0.1619 MDMin: 168 22:52:08 -996.871773 0.1700 MDMin: 169 22:52:08 -996.871807 0.1758 MDMin: 170 22:52:08 -996.871842 0.1786 MDMin: 171 22:52:08 -996.871878 0.1772 MDMin: 172 22:52:08 -996.871912 0.1716 MDMin: 173 22:52:08 -996.871943 0.1629 MDMin: 174 22:52:08 -996.871973 0.1509 MDMin: 175 22:52:08 -996.872006 0.1359 MDMin: 176 22:52:08 -996.872037 0.1210 MDMin: 177 22:52:08 -996.872065 0.1076 MDMin: 178 22:52:09 -996.872092 0.0949 MDMin: 179 22:52:09 -996.872121 0.0823 MDMin: 180 22:52:09 -996.872150 0.0706 MDMin: 181 22:52:09 -996.872176 0.0612 MDMin: 182 22:52:09 -996.872200 0.0533 MDMin: 183 22:52:09 -996.872225 0.0456 MDMin: 184 22:52:09 -996.872252 0.0385 MDMin: 185 22:52:09 -996.872276 0.0329 MDMin: 186 22:52:09 -996.872298 0.0303 MDMin: 187 22:52:09 -996.872321 0.0306 MDMin: 188 22:52:09 -996.872345 0.0308 MDMin: 189 22:52:10 -996.872368 0.0309 MDMin: 190 22:52:10 -996.872387 0.0309 MDMin: 191 22:52:10 -996.872407 0.0309 MDMin: 192 22:52:10 -996.872430 0.0308 MDMin: 193 22:52:10 -996.872451 0.0306 MDMin: 194 22:52:10 -996.872468 0.0305 MDMin: 195 22:52:10 -996.872485 0.0303 MDMin: 196 22:52:10 -996.872506 0.0301 MDMin: 197 22:52:10 -996.872526 0.0299 MDMin: 198 22:52:11 -996.872542 0.0297 MDMin: 199 22:52:11 -996.872556 0.0295 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 996.960287 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7219877822 Migration Energy: 0.550319776364 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:52:14 -1727.002104 0.6935 MDMin: 1 22:52:14 -1727.060950 0.5301 MDMin: 2 22:52:15 -1727.160030 0.3104 MDMin: 3 22:52:15 -1727.211143 0.1628 MDMin: 4 22:52:15 -1727.225892 0.1104 MDMin: 5 22:52:15 -1727.228387 0.1082 MDMin: 6 22:52:15 -1727.231116 0.0985 MDMin: 7 22:52:15 -1727.232257 0.0917 MDMin: 8 22:52:15 -1727.233124 0.0782 MDMin: 9 22:52:16 -1727.233839 0.0685 MDMin: 10 22:52:16 -1727.234193 0.0680 MDMin: 11 22:52:16 -1727.234367 0.0603 MDMin: 12 22:52:16 -1727.234641 0.0543 MDMin: 13 22:52:16 -1727.234927 0.0565 MDMin: 14 22:52:16 -1727.235061 0.0460 MDMin: 15 22:52:17 -1727.235149 0.0435 MDMin: 16 22:52:17 -1727.235290 0.0488 MDMin: 17 22:52:17 -1727.235357 0.0463 MDMin: 18 22:52:17 -1727.235430 0.0452 MDMin: 19 22:52:17 -1727.235516 0.0435 MDMin: 20 22:52:17 -1727.235556 0.0483 MDMin: 21 22:52:17 -1727.235576 0.0403 MDMin: 22 22:52:18 -1727.235602 0.0498 MDMin: 23 22:52:18 -1727.235614 0.0400 MDMin: 24 22:52:18 -1727.235634 0.0393 MDMin: 25 22:52:18 -1727.235660 0.0508 MDMin: 26 22:52:18 -1727.235670 0.0404 MDMin: 27 22:52:18 -1727.235678 0.0503 MDMin: 28 22:52:19 -1727.235683 0.0430 MDMin: 29 22:52:19 -1727.235689 0.0433 MDMin: 30 22:52:19 -1727.235701 0.0446 MDMin: 31 22:52:19 -1727.235712 0.0497 MDMin: 32 22:52:19 -1727.235715 0.0610 MDMin: 33 22:52:19 -1727.235710 0.0785 MDMin: 34 22:52:20 -1727.235697 0.0988 MDMin: 35 22:52:20 -1727.235681 0.1141 MDMin: 36 22:52:20 -1727.235669 0.1170 MDMin: 37 22:52:20 -1727.235666 0.1165 MDMin: 38 22:52:20 -1727.235659 0.1131 MDMin: 39 22:52:20 -1727.235649 0.1253 MDMin: 40 22:52:20 -1727.235641 0.1438 MDMin: 41 22:52:21 -1727.235635 0.1571 MDMin: 42 22:52:21 -1727.235628 0.1716 MDMin: 43 22:52:21 -1727.235620 0.1895 MDMin: 44 22:52:21 -1727.235611 0.2067 MDMin: 45 22:52:21 -1727.235604 0.2178 MDMin: 46 22:52:21 -1727.235598 0.2238 MDMin: 47 22:52:22 -1727.235591 0.2256 MDMin: 48 22:52:22 -1727.235583 0.2195 MDMin: 49 22:52:22 -1727.235574 0.2059 MDMin: 50 22:52:22 -1727.235568 0.1918 MDMin: 51 22:52:22 -1727.235562 0.1743 MDMin: 52 22:52:22 -1727.235554 0.1499 MDMin: 53 22:52:22 -1727.235546 0.1264 MDMin: 54 22:52:23 -1727.235534 0.0632 MDMin: 55 22:52:23 -1727.235446 0.0604 MDMin: 56 22:52:23 -1727.235248 0.0538 MDMin: 57 22:52:23 -1727.234938 0.0444 MDMin: 58 22:52:23 -1727.234539 0.0369 MDMin: 59 22:52:23 -1727.234179 0.0449 MDMin: 60 22:52:24 -1727.234104 0.0475 MDMin: 61 22:52:24 -1727.233997 0.0514 MDMin: 62 22:52:24 -1727.233839 0.0581 MDMin: 63 22:52:24 -1727.233661 0.0669 MDMin: 64 22:52:24 -1727.233527 0.0748 MDMin: 65 22:52:24 -1727.233468 0.0786 MDMin: 66 22:52:24 -1727.233404 0.0828 MDMin: 67 22:52:25 -1727.233320 0.0876 MDMin: 68 22:52:25 -1727.233232 0.1052 MDMin: 69 22:52:25 -1727.233168 0.1264 MDMin: 70 22:52:25 -1727.233131 0.1419 MDMin: 71 22:52:25 -1727.233095 0.1597 MDMin: 72 22:52:25 -1727.233052 0.1830 MDMin: 73 22:52:26 -1727.233013 0.2071 MDMin: 74 22:52:26 -1727.232985 0.2233 MDMin: 75 22:52:26 -1727.232968 0.2311 MDMin: 76 22:52:26 -1727.232952 0.2337 MDMin: 77 22:52:26 -1727.232936 0.2266 MDMin: 78 22:52:26 -1727.232924 0.2083 MDMin: 79 22:52:27 -1727.232918 0.1903 MDMin: 80 22:52:27 -1727.232915 0.1718 MDMin: 81 22:52:27 -1727.232912 0.1456 MDMin: 82 22:52:27 -1727.232913 0.1175 MDMin: 83 22:52:27 -1727.232916 0.1006 MDMin: 84 22:52:27 -1727.232919 0.0900 MDMin: 85 22:52:27 -1727.232926 0.0750 MDMin: 86 22:52:28 -1727.232938 0.0576 MDMin: 87 22:52:28 -1727.232951 0.0466 MDMin: 88 22:52:28 -1727.232958 0.0428 MDMin: 89 22:52:28 -1727.232971 0.0357 MDMin: 90 22:52:28 -1727.232996 0.0266 MDMin: 91 22:52:28 -1727.233030 0.0267 MDMin: 92 22:52:29 -1727.233046 0.0272 MDMin: 93 22:52:29 -1727.233051 0.0274 MDMin: 94 22:52:29 -1727.233070 0.0279 MDMin: 95 22:52:29 -1727.232986 0.1366 MDMin: 96 22:52:29 -1727.232956 0.1373 MDMin: 97 22:52:29 -1727.232906 0.1359 MDMin: 98 22:52:30 -1727.232854 0.1276 MDMin: 99 22:52:30 -1727.232828 0.1071 MDMin: 100 22:52:30 -1727.232828 0.0983 MDMin: 101 22:52:30 -1727.232830 0.0955 MDMin: 102 22:52:30 -1727.232840 0.0849 MDMin: 103 22:52:30 -1727.232856 0.0749 MDMin: 104 22:52:31 -1727.232873 0.0674 MDMin: 105 22:52:31 -1727.232896 0.0601 MDMin: 106 22:52:31 -1727.232928 0.0518 MDMin: 107 22:52:31 -1727.232967 0.0443 MDMin: 108 22:52:31 -1727.232999 0.0394 MDMin: 109 22:52:31 -1727.233034 0.0350 MDMin: 110 22:52:32 -1727.233082 0.0299 MDMin: 111 22:52:32 -1727.233140 0.0281 MDMin: 112 22:52:32 -1727.233186 0.0285 MDMin: 113 22:52:32 -1727.233227 0.0289 MDMin: 114 22:52:32 -1727.233284 0.0293 MDMin: 115 22:52:32 -1727.233355 0.0297 MDMin: 116 22:52:32 -1727.233418 0.0300 MDMin: 117 22:52:33 -1727.233463 0.0303 MDMin: 118 22:52:33 -1727.233520 0.0305 MDMin: 119 22:52:33 -1727.233596 0.0309 MDMin: 120 22:52:33 -1727.233673 0.0312 MDMin: 121 22:52:33 -1727.233727 0.0314 MDMin: 122 22:52:33 -1727.233779 0.0316 MDMin: 123 22:52:34 -1727.233850 0.0319 MDMin: 124 22:52:34 -1727.233933 0.0322 MDMin: 125 22:52:34 -1727.234000 0.0324 MDMin: 126 22:52:34 -1727.234051 0.0326 MDMin: 127 22:52:34 -1727.234113 0.0329 MDMin: 128 22:52:34 -1727.234193 0.0332 MDMin: 129 22:52:35 -1727.234271 0.0336 MDMin: 130 22:52:35 -1727.234326 0.0339 MDMin: 131 22:52:35 -1727.234380 0.0342 MDMin: 132 22:52:35 -1727.234450 0.0346 MDMin: 133 22:52:35 -1727.234528 0.0350 MDMin: 134 22:52:35 -1727.234594 0.0355 MDMin: 135 22:52:35 -1727.234644 0.0359 MDMin: 136 22:52:36 -1727.234703 0.0364 MDMin: 137 22:52:36 -1727.234776 0.0370 MDMin: 138 22:52:36 -1727.234847 0.0377 MDMin: 139 22:52:36 -1727.234901 0.0384 MDMin: 140 22:52:36 -1727.234951 0.0390 MDMin: 141 22:52:36 -1727.235013 0.0399 MDMin: 142 22:52:37 -1727.235083 0.0409 MDMin: 143 22:52:37 -1727.235143 0.0420 MDMin: 144 22:52:37 -1727.235191 0.0430 MDMin: 145 22:52:37 -1727.235243 0.0442 MDMin: 146 22:52:37 -1727.235305 0.0457 MDMin: 147 22:52:38 -1727.235367 0.0475 MDMin: 148 22:52:38 -1727.235417 0.0492 MDMin: 149 22:52:38 -1727.235463 0.0509 MDMin: 150 22:52:38 -1727.235516 0.0532 MDMin: 151 22:52:38 -1727.235574 0.0560 MDMin: 152 22:52:38 -1727.235627 0.0590 MDMin: 153 22:52:39 -1727.235672 0.0620 MDMin: 154 22:52:39 -1727.235717 0.0655 MDMin: 155 22:52:39 -1727.235768 0.0699 MDMin: 156 22:52:39 -1727.235820 0.0754 MDMin: 157 22:52:39 -1727.235866 0.0811 MDMin: 158 22:52:39 -1727.235908 0.0869 MDMin: 159 22:52:40 -1727.235952 0.0938 MDMin: 160 22:52:40 -1727.235999 0.1021 MDMin: 161 22:52:40 -1727.236045 0.1112 MDMin: 162 22:52:40 -1727.236086 0.1202 MDMin: 163 22:52:40 -1727.236124 0.1292 MDMin: 164 22:52:40 -1727.236165 0.1391 MDMin: 165 22:52:41 -1727.236208 0.1492 MDMin: 166 22:52:41 -1727.236248 0.1581 MDMin: 167 22:52:41 -1727.236284 0.1650 MDMin: 168 22:52:41 -1727.236320 0.1698 MDMin: 169 22:52:41 -1727.236357 0.1720 MDMin: 170 22:52:41 -1727.236395 0.1705 MDMin: 171 22:52:41 -1727.236429 0.1656 MDMin: 172 22:52:42 -1727.236461 0.1579 MDMin: 173 22:52:42 -1727.236494 0.1470 MDMin: 174 22:52:42 -1727.236527 0.1338 MDMin: 175 22:52:42 -1727.236559 0.1207 MDMin: 176 22:52:42 -1727.236588 0.1087 MDMin: 177 22:52:42 -1727.236617 0.0968 MDMin: 178 22:52:42 -1727.236648 0.0849 MDMin: 179 22:52:43 -1727.236677 0.0742 MDMin: 180 22:52:43 -1727.236704 0.0654 MDMin: 181 22:52:43 -1727.236730 0.0574 MDMin: 182 22:52:43 -1727.236758 0.0497 MDMin: 183 22:52:43 -1727.236785 0.0427 MDMin: 184 22:52:43 -1727.236810 0.0373 MDMin: 185 22:52:43 -1727.236833 0.0327 MDMin: 186 22:52:44 -1727.236858 0.0298 MDMin: 187 22:52:44 -1727.236883 0.0301 MDMin: 188 22:52:44 -1727.236906 0.0303 MDMin: 189 22:52:44 -1727.236926 0.0304 MDMin: 190 22:52:44 -1727.236948 0.0304 MDMin: 191 22:52:44 -1727.236972 0.0305 MDMin: 192 22:52:44 -1727.236993 0.0304 MDMin: 193 22:52:44 -1727.237011 0.0303 MDMin: 194 22:52:45 -1727.237031 0.0302 MDMin: 195 22:52:45 -1727.237053 0.0301 MDMin: 196 22:52:45 -1727.237073 0.0299 MDMin: 197 22:52:45 -1727.237089 0.0297 MDMin: 198 22:52:45 -1727.237106 0.0296 MDMin: 199 22:52:45 -1727.237126 0.0293 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1727.324113 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7215872573 Migration Energy: 0.54967406049 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:52:49 -2746.299802 0.6935 MDMin: 1 22:52:49 -2746.358673 0.5301 MDMin: 2 22:52:50 -2746.457798 0.3105 MDMin: 3 22:52:50 -2746.508995 0.1629 MDMin: 4 22:52:50 -2746.523765 0.1105 MDMin: 5 22:52:50 -2746.526263 0.1083 MDMin: 6 22:52:51 -2746.528997 0.0985 MDMin: 7 22:52:51 -2746.530143 0.0918 MDMin: 8 22:52:51 -2746.531036 0.0782 MDMin: 9 22:52:51 -2746.531780 0.0684 MDMin: 10 22:52:51 -2746.532143 0.0679 MDMin: 11 22:52:52 -2746.532339 0.0601 MDMin: 12 22:52:52 -2746.532632 0.0541 MDMin: 13 22:52:52 -2746.532932 0.0564 MDMin: 14 22:52:52 -2746.533097 0.0459 MDMin: 15 22:52:53 -2746.533198 0.0439 MDMin: 16 22:52:53 -2746.533344 0.0487 MDMin: 17 22:52:53 -2746.533441 0.0469 MDMin: 18 22:52:53 -2746.533530 0.0458 MDMin: 19 22:52:53 -2746.533622 0.0434 MDMin: 20 22:52:54 -2746.533676 0.0399 MDMin: 21 22:52:54 -2746.533739 0.0502 MDMin: 22 22:52:54 -2746.533767 0.0495 MDMin: 23 22:52:54 -2746.533797 0.0426 MDMin: 24 22:52:54 -2746.533816 0.0418 MDMin: 25 22:52:55 -2746.533851 0.0408 MDMin: 26 22:52:55 -2746.533891 0.0434 MDMin: 27 22:52:55 -2746.533922 0.0528 MDMin: 28 22:52:55 -2746.533938 0.0697 MDMin: 29 22:52:55 -2746.533936 0.0599 MDMin: 30 22:52:56 -2746.533937 0.0573 MDMin: 31 22:52:56 -2746.533936 0.0506 MDMin: 32 22:52:56 -2746.533927 0.0383 MDMin: 33 22:52:56 -2746.533915 0.0413 MDMin: 34 22:52:56 -2746.533912 0.0429 MDMin: 35 22:52:57 -2746.533904 0.0465 MDMin: 36 22:52:57 -2746.533891 0.0626 MDMin: 37 22:52:57 -2746.533890 0.0628 MDMin: 38 22:52:57 -2746.533885 0.0632 MDMin: 39 22:52:57 -2746.533869 0.0666 MDMin: 40 22:52:58 -2746.533846 0.0749 MDMin: 41 22:52:58 -2746.533834 0.0803 MDMin: 42 22:52:58 -2746.533828 0.0830 MDMin: 43 22:52:58 -2746.533814 0.0874 MDMin: 44 22:52:59 -2746.533795 0.0906 MDMin: 45 22:52:59 -2746.533771 0.0891 MDMin: 46 22:52:59 -2746.533750 0.1013 MDMin: 47 22:52:59 -2746.533742 0.1100 MDMin: 48 22:53:00 -2746.533731 0.1220 MDMin: 49 22:53:00 -2746.533716 0.1405 MDMin: 50 22:53:00 -2746.533697 0.1633 MDMin: 51 22:53:00 -2746.533681 0.1823 MDMin: 52 22:53:00 -2746.533672 0.1926 MDMin: 53 22:53:01 -2746.533661 0.2019 MDMin: 54 22:53:01 -2746.533647 0.2089 MDMin: 55 22:53:01 -2746.533631 0.2071 MDMin: 56 22:53:01 -2746.533619 0.1984 MDMin: 57 22:53:01 -2746.533611 0.1895 MDMin: 58 22:53:02 -2746.533600 0.1728 MDMin: 59 22:53:02 -2746.533585 0.1456 MDMin: 60 22:53:02 -2746.533572 0.1233 MDMin: 61 22:53:02 -2746.533565 0.1135 MDMin: 62 22:53:02 -2746.533555 0.0978 MDMin: 63 22:53:03 -2746.533366 0.0433 MDMin: 64 22:53:03 -2746.533210 0.0398 MDMin: 65 22:53:03 -2746.533017 0.0359 MDMin: 66 22:53:03 -2746.532836 0.0352 MDMin: 67 22:53:03 -2746.532709 0.0362 MDMin: 68 22:53:04 -2746.532581 0.0376 MDMin: 69 22:53:04 -2746.532424 0.0401 MDMin: 70 22:53:04 -2746.532267 0.0435 MDMin: 71 22:53:04 -2746.532154 0.0467 MDMin: 72 22:53:04 -2746.532062 0.0498 MDMin: 73 22:53:05 -2746.531953 0.0539 MDMin: 74 22:53:05 -2746.531835 0.0590 MDMin: 75 22:53:05 -2746.531738 0.0637 MDMin: 76 22:53:05 -2746.531670 0.0672 MDMin: 77 22:53:05 -2746.531604 0.0706 MDMin: 78 22:53:06 -2746.531532 0.0740 MDMin: 79 22:53:06 -2746.531464 0.0766 MDMin: 80 22:53:06 -2746.531414 0.0871 MDMin: 81 22:53:06 -2746.531375 0.0988 MDMin: 82 22:53:06 -2746.531337 0.1132 MDMin: 83 22:53:07 -2746.531300 0.1310 MDMin: 84 22:53:07 -2746.531270 0.1498 MDMin: 85 22:53:07 -2746.531249 0.1666 MDMin: 86 22:53:07 -2746.531232 0.1824 MDMin: 87 22:53:07 -2746.531218 0.1984 MDMin: 88 22:53:08 -2746.531208 0.2119 MDMin: 89 22:53:08 -2746.531202 0.2192 MDMin: 90 22:53:08 -2746.531200 0.2201 MDMin: 91 22:53:08 -2746.531201 0.2150 MDMin: 92 22:53:08 -2746.531204 0.2021 MDMin: 93 22:53:09 -2746.531211 0.1836 MDMin: 94 22:53:09 -2746.531219 0.1650 MDMin: 95 22:53:09 -2746.531228 0.1461 MDMin: 96 22:53:09 -2746.531242 0.1251 MDMin: 97 22:53:10 -2746.531257 0.1055 MDMin: 98 22:53:10 -2746.531272 0.0914 MDMin: 99 22:53:10 -2746.531287 0.0797 MDMin: 100 22:53:10 -2746.531307 0.0670 MDMin: 101 22:53:10 -2746.531331 0.0553 MDMin: 102 22:53:11 -2746.531351 0.0475 MDMin: 103 22:53:11 -2746.531370 0.0416 MDMin: 104 22:53:11 -2746.531394 0.0352 MDMin: 105 22:53:11 -2746.531425 0.0288 MDMin: 106 22:53:11 -2746.531451 0.0255 MDMin: 107 22:53:12 -2746.531471 0.0260 MDMin: 108 22:53:12 -2746.531432 0.1452 MDMin: 109 22:53:12 -2746.531384 0.1425 MDMin: 110 22:53:12 -2746.531303 0.1338 MDMin: 111 22:53:12 -2746.531210 0.1152 MDMin: 112 22:53:13 -2746.531144 0.0882 MDMin: 113 22:53:13 -2746.531132 0.0804 MDMin: 114 22:53:13 -2746.531129 0.0776 MDMin: 115 22:53:13 -2746.531125 0.0681 MDMin: 116 22:53:13 -2746.531129 0.0574 MDMin: 117 22:53:14 -2746.531139 0.0500 MDMin: 118 22:53:14 -2746.531150 0.0453 MDMin: 119 22:53:14 -2746.531170 0.0390 MDMin: 120 22:53:14 -2746.531206 0.0315 MDMin: 121 22:53:14 -2746.531244 0.0271 MDMin: 122 22:53:15 -2746.531266 0.0273 MDMin: 123 22:53:15 -2746.531304 0.0277 MDMin: 124 22:53:15 -2746.531365 0.0281 MDMin: 125 22:53:15 -2746.531435 0.0285 MDMin: 126 22:53:15 -2746.531472 0.0287 MDMin: 127 22:53:16 -2746.531509 0.0289 MDMin: 128 22:53:16 -2746.531571 0.0291 MDMin: 129 22:53:16 -2746.531656 0.0294 MDMin: 130 22:53:16 -2746.531727 0.0296 MDMin: 131 22:53:16 -2746.531764 0.0297 MDMin: 132 22:53:17 -2746.531822 0.0298 MDMin: 133 22:53:17 -2746.531909 0.0300 MDMin: 134 22:53:17 -2746.532004 0.0303 MDMin: 135 22:53:17 -2746.532058 0.0304 MDMin: 136 22:53:18 -2746.532098 0.0305 MDMin: 137 22:53:18 -2746.532167 0.0307 MDMin: 138 22:53:18 -2746.532266 0.0310 MDMin: 139 22:53:18 -2746.532363 0.0312 MDMin: 140 22:53:18 -2746.532411 0.0314 MDMin: 141 22:53:19 -2746.532456 0.0316 MDMin: 142 22:53:19 -2746.532528 0.0318 MDMin: 143 22:53:19 -2746.532623 0.0322 MDMin: 144 22:53:19 -2746.532705 0.0326 MDMin: 145 22:53:20 -2746.532747 0.0328 MDMin: 146 22:53:20 -2746.532801 0.0332 MDMin: 147 22:53:20 -2746.532878 0.0336 MDMin: 148 22:53:20 -2746.532964 0.0343 MDMin: 149 22:53:21 -2746.533023 0.0348 MDMin: 150 22:53:21 -2746.533062 0.0351 MDMin: 151 22:53:21 -2746.533122 0.0357 MDMin: 152 22:53:21 -2746.533201 0.0366 MDMin: 153 22:53:21 -2746.533278 0.0377 MDMin: 154 22:53:22 -2746.533325 0.0384 MDMin: 155 22:53:22 -2746.533366 0.0391 MDMin: 156 22:53:22 -2746.533426 0.0402 MDMin: 157 22:53:22 -2746.533499 0.0418 MDMin: 158 22:53:23 -2746.533562 0.0434 MDMin: 159 22:53:23 -2746.533602 0.0446 MDMin: 160 22:53:23 -2746.533646 0.0460 MDMin: 161 22:53:23 -2746.533705 0.0482 MDMin: 162 22:53:24 -2746.533769 0.0509 MDMin: 163 22:53:24 -2746.533819 0.0535 MDMin: 164 22:53:24 -2746.533856 0.0557 MDMin: 165 22:53:24 -2746.533902 0.0587 MDMin: 166 22:53:24 -2746.533958 0.0631 MDMin: 167 22:53:25 -2746.534012 0.0682 MDMin: 168 22:53:25 -2746.534054 0.0728 MDMin: 169 22:53:25 -2746.534091 0.0774 MDMin: 170 22:53:25 -2746.534135 0.0836 MDMin: 171 22:53:25 -2746.534185 0.0914 MDMin: 172 22:53:26 -2746.534231 0.0996 MDMin: 173 22:53:26 -2746.534268 0.1069 MDMin: 174 22:53:26 -2746.534304 0.1145 MDMin: 175 22:53:26 -2746.534346 0.1238 MDMin: 176 22:53:26 -2746.534389 0.1336 MDMin: 177 22:53:27 -2746.534428 0.1420 MDMin: 178 22:53:27 -2746.534461 0.1484 MDMin: 179 22:53:27 -2746.534496 0.1539 MDMin: 180 22:53:27 -2746.534534 0.1576 MDMin: 181 22:53:28 -2746.534571 0.1582 MDMin: 182 22:53:28 -2746.534603 0.1558 MDMin: 183 22:53:28 -2746.534633 0.1510 MDMin: 184 22:53:28 -2746.534666 0.1430 MDMin: 185 22:53:28 -2746.534700 0.1318 MDMin: 186 22:53:29 -2746.534731 0.1205 MDMin: 187 22:53:29 -2746.534757 0.1105 MDMin: 188 22:53:29 -2746.534785 0.0999 MDMin: 189 22:53:29 -2746.534817 0.0882 MDMin: 190 22:53:29 -2746.534846 0.0776 MDMin: 191 22:53:30 -2746.534871 0.0695 MDMin: 192 22:53:30 -2746.534895 0.0620 MDMin: 193 22:53:30 -2746.534923 0.0540 MDMin: 194 22:53:30 -2746.534951 0.0466 MDMin: 195 22:53:30 -2746.534974 0.0411 MDMin: 196 22:53:31 -2746.534995 0.0367 MDMin: 197 22:53:31 -2746.535019 0.0319 MDMin: 198 22:53:31 -2746.535045 0.0286 MDMin: 199 22:53:31 -2746.535068 0.0289 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2746.622120 Iterations: 15 Function evaluations: 30 Formation Energy: 1.72140939338 Migration Energy: 0.549350217046 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5503197763637218, 1.7219877822000171] [6, 0.549674060489906, 1.7215872573046909] [7, 0.5493502170461397, 1.7214093933757795] [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: [0.5503197763637218, 0.549674060489906] Fitting Results: (array([0.54878709, 0.19158603]), 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: [0.549674060489906, 0.5493502170461397] Fitting Results: (array([0.54879943, 0.18892058]), 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: [0.5503197763637218, 0.549674060489906, 0.5493502170461397] Fitting Results: (array([0.54879262, 0.19081234]), array([5.90634576e-12]), 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: [1.7219877822000171, 1.7215872573046909] Fitting Results: (array([1.72103709, 0.11883706]), 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: [1.7215872573046909, 1.7214093933757795] Fitting Results: (array([1.72110688, 0.10376049]), 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: [1.7219877822000171, 1.7215872573046909, 1.7214093933757795] Fitting Results: (array([1.72106838, 0.11446087]), array([1.88965019e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5487994281968998, 1.4247449810167122e-05] Vacancy Formation Energy: [1.7211068846462922, 3.951236658889033e-05] FIRE Uncertainty: 8.85120653038e-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" 0.5487994281968998 "source-unit" "eV" "source-std-uncert-value" 1.4247449810167122e-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" 2.8553125709300002 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553125709300002 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553125709300002 "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" 1.7211068846462922 "source-unit" "eV" "source-std-uncert-value" 3.951236658889033e-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" 2.8553125709300002 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553125709300002 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553125709300002 "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" -8.025964613048128 "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" 2.8553125709300002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553125709300002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553125709300002 "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" ] } } ]